Gaussian 09 GINC-KIMIK2024 CBGUSER 000246879 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 280.23479999999984 0 1 AuxInfo=1/0/N:21,22,18,15,23,20,19,14,12,9,10,17,8,13,16,11,4,5,3,7,2,6,1/E:(1,2)/CRV:5.3,6.3/rA:59OCCCCCCCCCCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s5;s2;s5s8;s3;s7;s4;s6s10;s11s12;s2;s6;s7;s7;s11;s17;s16;s16;s19s20;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s1;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30404.inp" -scrdir="/scratch/" chk=000246879.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 000246879 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 16 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 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 22 22 22 23 6 51 3 6 8 15 4 10 24 5 12 25 7 9 26 13 16 11 17 18 9 27 28 29 30 13 31 32 14 19 33 14 34 35 36 37 38 39 40 41 42 21 22 43 20 44 45 46 47 48 23 49 50 23 52 53 54 55 56 57 58 59 1.4445 0.9788 1.5606 1.5759 1.538 1.5385 1.5352 1.538 1.1253 1.5571 1.5394 1.1157 1.5644 1.5448 1.118 1.5566 1.5566 1.5619 1.5565 1.5368 1.5394 1.1053 1.106 1.1097 1.1059 1.5447 1.1004 1.1031 1.5383 1.5423 1.1189 1.5321 1.1059 1.1061 1.1035 1.1 1.1057 1.1071 1.0936 1.0951 1.0988 1.5367 1.5303 1.1206 1.4988 1.1099 1.108 1.095 1.0958 1.0958 1.4985 1.1102 1.1079 1.3366 1.089 1.0954 1.0959 1.0983 1.0961 1.0948 1.1021 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A122 A123 A124 A125 A126 A127 6 3 3 3 6 6 8 2 2 2 4 4 10 3 3 3 5 5 12 4 4 4 7 7 9 1 1 1 2 2 13 5 5 5 11 11 17 2 2 2 9 9 27 5 5 5 8 8 29 3 3 3 13 13 31 7 7 7 14 14 19 4 4 4 14 14 34 6 6 6 10 10 36 11 11 11 12 12 38 2 2 2 40 40 41 6 6 6 21 21 22 7 7 7 20 20 44 7 7 7 46 46 47 11 11 11 23 23 49 17 17 23 16 16 16 53 53 54 16 16 16 56 56 57 19 19 20 1 2 2 2 2 2 2 3 3 3 3 3 3 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 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 22 22 22 23 23 23 51 6 8 15 8 15 15 4 10 24 10 24 24 5 12 25 12 25 25 7 9 26 9 26 26 2 13 16 13 16 16 11 17 18 17 18 18 9 27 28 27 28 28 8 29 30 29 30 30 13 31 32 31 32 32 14 19 33 19 33 33 14 34 35 34 35 35 10 36 37 36 37 37 12 38 39 38 39 39 40 41 42 41 42 42 21 22 43 22 43 43 20 44 45 44 45 45 46 47 48 47 48 48 23 49 50 49 50 50 23 52 52 53 54 55 54 55 55 56 57 58 57 58 58 20 59 59 111.0707 101.3549 107.727 112.9826 117.471 107.8702 109.3659 111.1325 104.1268 107.8042 118.9171 107.2149 107.1539 107.8977 111.1764 109.5923 110.4653 109.0932 108.5907 110.7591 111.6511 107.3992 111.9976 107.3485 107.4217 104.7289 109.1176 107.1873 104.4861 116.6897 114.1016 108.0138 109.2279 111.2839 107.5717 111.5261 109.1221 110.3391 110.9721 110.0701 109.5581 109.759 106.052 113.7749 109.3854 109.5911 109.2507 108.721 105.8102 104.7837 111.7723 111.2367 111.6209 110.957 106.5688 111.9262 111.5156 107.132 110.4157 108.1278 107.5087 111.0544 109.7738 110.2656 109.7633 110.0039 105.8486 107.5131 109.3811 111.6239 110.7283 111.0338 106.5831 111.0054 109.9105 110.1547 109.8436 109.9118 105.8891 111.9905 111.6127 110.2671 108.129 108.3048 106.3133 111.1563 113.1336 106.4825 109.5136 107.5723 108.7664 113.6504 109.8472 109.4634 108.2984 109.5545 105.719 111.5325 111.5026 111.0754 107.4506 107.6387 107.4324 112.1996 110.3063 109.4715 108.8801 110.0503 105.7293 123.7158 114.7098 121.5687 112.0062 110.8121 111.4463 107.2277 107.9041 107.2161 111.8649 111.124 111.6196 107.4266 106.7766 107.7881 123.041 115.1307 121.8227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 51 51 51 6 6 6 8 8 8 15 15 15 3 3 3 8 8 8 15 15 15 3 3 3 6 6 6 15 15 15 3 3 3 6 6 6 8 8 8 2 2 2 10 10 10 24 24 24 2 2 2 4 4 4 24 24 24 3 3 3 12 12 12 25 25 25 3 3 3 5 5 5 25 25 25 4 4 4 9 9 9 26 26 26 4 4 4 7 7 7 26 26 26 1 1 1 2 2 2 16 16 16 1 1 1 2 2 2 13 13 13 5 5 5 17 17 17 18 18 18 5 5 5 11 11 11 18 18 18 5 5 5 11 11 11 17 17 17 2 2 2 27 27 27 28 28 28 3 3 3 31 31 31 32 32 32 7 7 7 19 19 19 33 33 33 7 7 7 14 14 14 33 33 33 4 4 4 34 34 34 35 35 35 6 6 6 22 22 22 43 43 43 6 6 6 21 21 21 43 43 43 7 7 44 44 45 45 11 11 49 49 50 50 17 17 52 52 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 6 6 6 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 2 13 16 4 10 24 4 10 24 4 10 24 1 13 16 1 13 16 1 13 16 9 27 28 9 27 28 9 27 28 40 41 42 40 41 42 40 41 42 5 12 25 5 12 25 5 12 25 13 31 32 13 31 32 13 31 32 7 9 26 7 9 26 7 9 26 14 34 35 14 34 35 14 34 35 11 17 18 11 17 18 11 17 18 8 29 30 8 29 30 8 29 30 10 36 37 10 36 37 10 36 37 21 22 43 21 22 43 21 22 43 14 19 33 14 19 33 14 19 33 20 44 45 20 44 45 20 44 45 46 47 48 46 47 48 46 47 48 5 29 30 5 29 30 5 29 30 6 36 37 6 36 37 6 36 37 12 38 39 12 38 39 12 38 39 23 49 50 23 49 50 23 49 50 11 38 39 11 38 39 11 38 39 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 58 23 52 23 52 23 52 20 59 20 59 20 59 19 59 19 59 -177.1097 71.4911 -52.5377 171.6297 42.4427 -71.1518 -64.442 166.3711 52.7765 56.4699 -72.7171 173.6884 -148.9155 -34.2277 92.7816 94.0557 -151.2564 -24.2471 -30.0222 84.6656 -148.325 57.7792 -63.8512 179.0636 171.3053 49.6749 -67.4103 -65.3724 172.9972 55.9121 -62.656 58.7394 176.6677 -173.8449 -52.4495 65.4788 57.3203 178.7157 -63.356 61.9503 -176.7752 -56.7228 -177.222 -55.9475 64.1049 -55.6269 65.6476 -174.3 -34.2372 -155.2853 85.7245 -158.5531 80.3987 -38.5915 79.8211 -41.2271 -160.2173 -179.8005 -54.2482 63.266 58.4836 -175.964 -58.4498 -60.8091 64.7432 -177.7426 -176.5412 61.8969 -54.341 -56.7822 -178.3441 65.418 62.8143 -58.7476 -174.9855 -57.7336 -174.454 65.0018 176.909 60.1886 -60.3557 59.2311 -57.4893 -178.0336 51.6336 -70.8418 173.5759 176.4989 54.0234 -61.5589 -65.867 171.6575 56.0753 125.5989 5.3047 -112.3995 14.0388 -106.2554 136.0405 -114.5546 125.1512 7.447 53.8101 177.5089 -63.0689 170.7699 -65.5313 53.8909 -67.1158 56.583 176.0052 57.39 -178.3548 -60.9728 175.1798 -60.5649 56.8171 -65.1973 59.058 176.44 161.9029 40.4046 -75.2564 44.9024 -76.5959 167.7431 -76.2393 162.2625 46.6014 -68.2008 51.9279 171.7228 52.4912 172.62 -67.5852 171.1926 -68.6786 51.1162 -53.4696 69.08 -175.8921 68.9948 -168.4557 -53.4277 -174.9388 -52.3893 62.6387 12.2639 131.7017 -110.1038 133.412 -107.1503 11.0443 -107.8843 11.5535 129.748 -57.2486 -178.9713 64.726 177.8844 56.1616 -60.1411 60.5206 -61.2022 -177.5049 46.4144 -75.1639 168.8966 171.5152 49.9369 -66.0026 -70.7397 167.6821 51.7425 56.053 177.8149 -66.063 177.6211 -60.6171 55.5051 -66.2991 55.4627 171.5849 67.2001 -173.1062 -53.7981 -58.5385 61.1552 -179.5367 -176.589 -56.8954 62.4127 -72.1833 167.7519 47.3935 52.4131 -67.6517 171.9899 169.7165 49.6517 -70.7067 -16.983 163.8776 105.3747 -73.7647 -139.7736 41.0869 -16.3185 164.5343 106.0727 -73.0745 -138.472 42.3808 1.4261 -179.4826 -179.4915 -0.4002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 354 354 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 109402 LenC2= 19896 LenP2D= 62568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 6.93D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 354 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00230 0.00278 0.00290 0.00326 0.00386 0.00453 0.00485 0.00502 0.00512 0.00539 0.00597 0.01150 0.01225 0.01364 0.01468 0.01625 0.01821 0.02056 0.02143 0.02621 0.02670 0.03072 0.03213 0.03469 0.03483 0.03538 0.03853 0.03955 0.04031 0.04231 0.04256 0.04309 0.04525 0.04659 0.04719 0.04740 0.04757 0.04810 0.04898 0.04998 0.05097 0.05187 0.05221 0.05227 0.05259 0.05290 0.05375 0.05385 0.05460 0.05503 0.05518 0.05552 0.05563 0.05584 0.05635 0.05699 0.05731 0.05890 0.06284 0.06521 0.06696 0.06968 0.07225 0.07346 0.07501 0.07792 0.08041 0.08185 0.08215 0.08372 0.08522 0.09454 0.09567 0.09680 0.10143 0.10295 0.10487 0.11192 0.11301 0.12255 0.12703 0.13434 0.14068 0.14319 0.15283 0.15410 0.15626 0.15880 0.15994 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16025 0.16047 0.16087 0.16138 0.16185 0.16700 0.17541 0.18025 0.18408 0.19157 0.20034 0.20456 0.21649 0.21931 0.22469 0.23238 0.26109 0.26319 0.26540 0.26950 0.27342 0.27550 0.27595 0.27771 0.27934 0.28072 0.28297 0.28501 0.28636 0.28762 0.28869 0.29187 0.29601 0.29982 0.31210 0.31555 0.31641 0.31697 0.31764 0.31949 0.32026 0.32416 0.32605 0.32612 0.32808 0.32823 0.32908 0.32948 0.32990 0.33028 0.33041 0.33056 0.33106 0.33193 0.33276 0.33384 0.33634 0.33730 0.33828 0.33924 0.33979 0.34125 0.34145 0.34174 0.34206 0.34221 0.34283 0.34454 0.34787 0.34933 0.35036 0.35201 0.38620 0.51659 0.54706 RFO step: Lambda=-1.05743181D-07. 1 2 0.00048853 0.00000024 0.00000021 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 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 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 2.81513 1.87005 2.95201 2.99485 2.92578 2.94561 2.91851 2.92660 2.09693 2.95929 2.92524 2.09659 2.97957 2.94186 2.11249 2.98119 2.98257 2.96998 2.95320 2.93648 2.93769 2.09279 2.09369 2.08994 2.09151 2.95746 2.08757 2.09099 2.92104 2.92528 2.10478 2.91468 2.09305 2.10112 2.08927 2.08843 2.09597 2.09652 2.08304 2.08440 2.08169 2.93857 2.93019 2.09551 2.86905 2.10322 2.09495 2.08680 2.08784 2.08724 2.86203 2.10194 2.09711 2.56763 2.07805 2.09298 2.08847 2.08919 2.09070 2.09061 2.08341 2.07718 1.88687 1.78341 1.89398 1.94345 2.05089 1.88532 1.90432 1.98341 1.81352 1.87404 2.08065 1.83677 1.86459 1.89657 1.94158 1.90479 1.92732 1.90877 1.88453 1.96916 1.95982 1.83896 1.98161 1.84152 1.85882 1.85262 1.93538 1.85362 1.80355 2.03692 1.97887 1.88628 1.91004 1.95484 1.87735 1.93821 1.89548 1.93785 1.92488 1.92899 1.89012 1.91317 1.86709 1.98127 1.91988 1.90781 1.90602 1.89100 1.85327 1.81901 1.95888 1.92869 1.95214 1.93655 1.86986 1.96523 1.95977 1.84736 1.94149 1.87241 1.87026 1.95627 1.91833 1.89739 1.92108 1.90625 1.86192 1.88093 1.90101 1.94426 1.93528 1.93361 1.86912 1.95160 1.90632 1.91385 1.92089 1.91433 1.85430 1.94532 1.95599 1.91587 1.88407 1.89526 1.86455 1.94042 2.02961 1.84647 1.89043 1.86406 1.88496 1.98893 1.91026 1.91557 1.90441 1.89715 1.84170 1.96124 1.93664 1.93121 1.87707 1.88501 1.86908 1.96525 1.91808 1.90528 1.91835 1.91496 1.83754 2.15778 2.03896 2.08645 1.95335 1.91838 1.96235 1.86922 1.89808 1.85771 1.95292 1.90937 1.96989 1.87296 1.88487 1.86953 2.13695 2.05469 2.09154 2.99449 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0.00006 0.00042 0.00030 0.00016 0.00022 0.00026 0.00012 0.00018 0.00021 0.00013 0.00020 0.00023 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00004 -0.00005 -0.00004 -0.00012 -0.00018 -0.00021 -0.00009 -0.00015 -0.00018 -0.00013 -0.00019 -0.00021 0.00025 0.00035 0.00042 0.00017 0.00027 0.00034 0.00032 0.00042 0.00049 -0.00002 0.00013 -0.00002 0.00005 0.00020 0.00005 -0.00025 -0.00011 -0.00026 -0.00002 -0.00007 0.00001 -0.00003 0.00001 -0.00004 0.00004 0.00008 0.00005 0.00010 0.00002 0.00007 -0.00001 -0.00005 0.00004 -0.00001 2.81512 1.87002 2.95184 2.99498 2.92587 2.94560 2.91847 2.92661 2.09698 2.95930 2.92528 2.09661 2.97967 2.94182 2.11253 2.98122 2.98247 2.97003 2.95320 2.93655 2.93775 2.09274 2.09369 2.08991 2.09149 2.95749 2.08756 2.09097 2.92101 2.92528 2.10478 2.91467 2.09305 2.10111 2.08924 2.08841 2.09597 2.09653 2.08310 2.08443 2.08164 2.93871 2.93033 2.09548 2.86904 2.10323 2.09495 2.08677 2.08782 2.08721 2.86200 2.10194 2.09711 2.56765 2.07805 2.09297 2.08847 2.08917 2.09073 2.09059 2.08337 2.07719 1.88700 1.78342 1.89396 1.94320 2.05091 1.88554 1.90432 1.98321 1.81351 1.87415 2.08048 1.83702 1.86466 1.89663 1.94155 1.90455 1.92729 1.90886 1.88467 1.96915 1.95988 1.83889 1.98160 1.84159 1.85877 1.85277 1.93533 1.85367 1.80348 2.03684 1.97888 1.88633 1.91008 1.95486 1.87732 1.93817 1.89545 1.93806 1.92485 1.92898 1.88999 1.91316 1.86705 1.98133 1.92000 1.90776 1.90602 1.89097 1.85318 1.81898 1.95887 1.92871 1.95217 1.93661 1.86980 1.96521 1.95983 1.84735 1.94147 1.87241 1.87025 1.95637 1.91836 1.89731 1.92097 1.90630 1.86191 1.88093 1.90125 1.94416 1.93538 1.93344 1.86906 1.95168 1.90627 1.91386 1.92083 1.91437 1.85429 1.94539 1.95605 1.91587 1.88384 1.89530 1.86461 1.94061 2.02980 1.84650 1.89004 1.86394 1.88505 1.98893 1.91026 1.91555 1.90446 1.89714 1.84168 1.96122 1.93669 1.93122 1.87704 1.88500 1.86909 1.96522 1.91811 1.90531 1.91836 1.91496 1.83751 2.15780 2.03899 2.08640 1.95333 1.91848 1.96227 1.86926 1.89801 1.85776 1.95265 1.90934 1.97015 1.87299 1.88487 1.86953 2.13696 2.05472 2.09150 2.99244 1.04533 -1.11174 3.05204 0.76447 -1.20714 -1.05309 2.94253 0.97092 1.04300 -1.24456 3.06701 -2.64859 -0.61092 1.57337 1.56459 -2.68092 -0.49663 -0.59783 1.43985 -2.65905 0.97099 -1.12416 3.09814 2.98111 0.88595 -1.17493 -1.14914 3.03889 0.97801 -1.02515 1.08841 -3.12576 -2.97005 -0.85649 1.21252 1.06481 -3.10481 -1.03580 1.01083 3.13619 -1.06940 -3.12510 -0.99974 1.07786 -1.03489 1.09047 -3.11512 -0.60794 -2.72371 1.47353 -2.83660 1.33081 -0.75514 1.37051 -0.74527 -2.83121 3.10972 -0.90711 1.10924 0.97568 -3.04115 -1.02480 -1.09594 1.17042 -3.09642 -3.05149 1.08947 -0.94249 -0.94407 -3.08629 1.16494 1.14224 -0.99999 -3.03194 -0.97010 -3.00970 1.17044 3.05785 1.01826 -1.08479 1.02875 -1.01085 -3.11389 0.90054 -1.24108 3.01373 -3.12271 1.01885 -1.00952 -1.10373 3.03783 1.00946 2.22493 0.12385 -1.93401 0.24643 -1.85464 2.37068 -1.97485 2.20726 0.14940 0.92648 3.10019 -1.09074 2.98722 -1.12226 0.96999 -1.20309 0.97062 3.06287 0.96311 -3.11243 -1.07737 3.02380 -1.05174 0.98332 -1.18760 1.02005 3.05510 2.81750 0.67986 -1.33358 0.77223 -1.36542 2.90433 -1.32679 2.81874 0.80530 -1.10809 0.99419 3.06648 1.00274 3.10502 -1.10588 3.06357 -1.11733 0.95495 -0.93292 1.21639 -3.05551 1.18284 -2.95103 -0.93975 -3.06927 -0.91995 1.09132 0.21793 2.29739 -1.91295 2.33816 -1.86556 0.20728 -1.85817 0.22130 2.29414 -0.97524 -3.10561 1.15220 3.09048 0.96011 -1.06526 1.05028 -1.08009 -3.10547 0.79248 -1.35236 2.92376 3.01287 0.86803 -1.13904 -1.22879 2.90955 0.90248 0.95288 3.07487 -1.17427 3.09363 -1.06756 0.96648 -1.15092 0.97107 3.00512 1.00428 3.07909 -1.13801 -1.24627 0.82854 2.89463 3.01070 -1.19767 0.86842 -0.99023 -3.06329 1.14014 1.20914 -0.86392 -2.94368 -3.06159 1.14854 -0.93122 -0.27004 2.87108 1.87078 -1.27128 -2.41224 0.72889 -0.24472 2.89582 1.89998 -1.24267 -2.37053 0.77000 -0.01923 3.12344 3.12284 -0.01768 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000010 0.003121 0.000489 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.068335e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 22 22 22 23 6 51 3 6 8 15 4 10 24 5 12 25 7 9 26 13 16 11 17 18 9 27 28 29 30 13 31 32 14 19 33 14 34 35 36 37 38 39 40 41 42 21 22 43 20 44 45 46 47 48 23 49 50 23 52 53 54 55 56 57 58 59 1.4897 0.9896 1.5621 1.5848 1.5483 1.5587 1.5444 1.5487 1.1096 1.566 1.548 1.1095 1.5767 1.5568 1.1179 1.5776 1.5783 1.5716 1.5628 1.5539 1.5546 1.1075 1.1079 1.1059 1.1068 1.565 1.1047 1.1065 1.5457 1.548 1.1138 1.5424 1.1076 1.1119 1.1056 1.1051 1.1091 1.1094 1.1023 1.103 1.1016 1.555 1.5506 1.1089 1.5182 1.113 1.1086 1.1043 1.1048 1.1045 1.5145 1.1123 1.1097 1.3587 1.0997 1.1076 1.1052 1.1055 1.1064 1.1063 1.1025 1.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A122 A123 A124 A125 A126 A127 6 3 3 3 6 6 8 2 2 2 4 4 10 3 3 3 5 5 12 4 4 4 7 7 9 1 1 1 2 2 13 5 5 5 11 11 17 2 2 2 9 9 27 5 5 5 8 8 29 3 3 3 13 13 31 7 7 7 14 14 19 4 4 4 14 14 34 6 6 6 10 10 36 11 11 11 12 12 38 2 2 2 40 40 41 6 6 6 21 21 22 7 7 7 20 20 44 7 7 7 46 46 47 11 11 11 23 23 49 17 17 23 16 16 16 53 53 54 16 16 16 56 56 57 19 19 20 1 2 2 2 2 2 2 3 3 3 3 3 3 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 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 22 22 22 23 23 23 51 6 8 15 8 15 15 4 10 24 10 24 24 5 12 25 12 25 25 7 9 26 9 26 26 2 13 16 13 16 16 11 17 18 17 18 18 9 27 28 27 28 28 8 29 30 29 30 30 13 31 32 31 32 32 14 19 33 19 33 33 14 34 35 34 35 35 10 36 37 36 37 37 12 38 39 38 39 39 40 41 42 41 42 42 21 22 43 22 43 43 20 44 45 44 45 45 46 47 48 47 48 48 23 49 50 49 50 50 23 52 52 53 54 55 54 55 55 56 57 58 57 58 58 20 59 59 108.1095 102.1817 108.5168 111.3517 117.5076 108.0211 109.1095 113.6413 103.9072 107.3744 119.2123 105.2392 106.8332 108.6654 111.2445 109.1365 110.4274 109.3642 107.9755 112.8245 112.2896 105.3647 113.5377 105.5114 106.5028 106.1476 110.8892 106.2048 103.3358 116.7068 113.3808 108.0757 109.437 112.004 107.5645 111.0514 108.6032 111.0306 110.2876 110.523 108.2961 109.6167 106.9763 113.5186 110.0012 109.3097 109.2071 108.3462 106.1847 104.2215 112.2355 110.5059 111.8495 110.9563 107.135 112.5992 112.2867 105.8457 111.239 107.281 107.1578 112.0859 109.9124 108.7122 110.0697 109.2198 106.6803 107.7695 108.9196 111.3981 110.8836 110.7877 107.0926 111.8187 109.2239 109.6556 110.0591 109.6833 106.2434 111.4588 112.0698 109.7712 107.9493 108.5906 106.8309 111.1777 116.2882 105.7947 108.3138 106.803 108.0 113.9574 109.4499 109.7538 109.1144 108.6985 105.5219 112.371 110.9614 110.6503 107.5481 108.0033 107.0906 112.6008 109.8982 109.1646 109.9132 109.7189 105.2834 123.6315 116.8236 119.5449 111.9188 109.9153 112.4345 107.0986 108.7519 106.4389 111.8939 109.3988 112.8666 107.3128 107.9951 107.116 122.438 117.7253 119.8366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 51 51 51 6 6 6 8 8 8 15 15 15 3 3 3 8 8 8 15 15 15 3 3 3 6 6 6 15 15 15 3 3 3 6 6 6 8 8 8 2 2 2 10 10 10 24 24 24 2 2 2 4 4 4 24 24 24 3 3 3 12 12 12 25 25 25 3 3 3 5 5 5 25 25 25 4 4 4 9 9 9 26 26 26 4 4 4 7 7 7 26 26 26 1 1 1 2 2 2 16 16 16 1 1 1 2 2 2 13 13 13 5 5 5 17 17 17 18 18 18 5 5 5 11 11 11 18 18 18 5 5 5 11 11 11 17 17 17 2 2 2 27 27 27 28 28 28 3 3 3 31 31 31 32 32 32 7 7 7 19 19 19 33 33 33 7 7 7 14 14 14 33 33 33 4 4 4 34 34 34 35 35 35 6 6 6 22 22 22 43 43 43 6 6 6 21 21 21 43 43 43 7 7 44 44 45 45 11 11 49 49 50 50 17 17 52 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 6 6 6 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 2 13 16 4 10 24 4 10 24 4 10 24 1 13 16 1 13 16 1 13 16 9 27 28 9 27 28 9 27 28 40 41 42 40 41 42 40 41 42 5 12 25 5 12 25 5 12 25 13 31 32 13 31 32 13 31 32 7 9 26 7 9 26 7 9 26 14 34 35 14 34 35 14 34 35 11 17 18 11 17 18 11 17 18 8 29 30 8 29 30 8 29 30 10 36 37 10 36 37 10 36 37 21 22 43 21 22 43 21 22 43 14 19 33 14 19 33 14 19 33 20 44 45 20 44 45 20 44 45 46 47 48 46 47 48 46 47 48 5 29 30 5 29 30 5 29 30 6 36 37 6 36 37 6 36 37 12 38 39 12 38 39 12 38 39 23 49 50 23 49 50 23 49 50 11 38 39 11 38 39 11 38 39 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 58 23 52 23 52 23 52 20 59 20 59 20 59 19 59 19 171.5714 60.0084 -63.5816 174.8836 43.7941 -69.1647 -60.3241 168.5864 55.6276 59.7831 -71.3065 175.7348 -151.7524 -35.0006 90.1552 89.6456 -153.6026 -28.4468 -34.2411 82.5108 -152.3334 55.6428 -64.4038 177.5123 170.8126 50.766 -67.3179 -65.8507 174.1027 56.0188 -58.7849 62.3251 -179.1363 -170.2189 -49.1089 69.4297 60.9716 -177.9184 -59.3798 57.8929 179.668 -61.2946 -179.057 -57.2819 61.7555 -59.3076 62.4675 -178.4951 -34.8241 -156.0485 84.4317 -162.5417 76.2339 -43.2859 78.524 -42.7003 -162.2202 178.178 -51.9713 63.561 55.9057 -174.2437 -58.7114 -62.7773 67.0734 -177.3943 -174.8413 62.4156 -54.0087 -54.0967 -176.8398 66.7358 65.4292 -57.3139 -173.7383 -55.5815 -172.441 67.0635 175.2072 58.3477 -62.1479 58.947 -57.9125 -178.4081 51.6303 -71.0687 172.7096 -178.8873 58.4136 -57.8081 -63.2111 174.0899 57.8682 127.4759 7.1078 -110.798 14.1228 -106.2453 135.8489 -113.1553 126.4765 8.5708 53.1013 177.6586 -62.4791 171.1626 -64.2802 55.5822 -68.9161 55.6412 175.5035 55.1856 -178.3254 -61.7263 173.2507 -60.2603 56.3388 -68.0395 58.4495 175.0487 161.4279 38.9535 -76.4102 44.2462 -78.2282 166.4081 -76.0246 161.501 46.1373 -63.4564 56.9961 175.7271 57.4822 177.9347 -63.3343 175.5646 -63.9828 54.7482 -53.4882 69.6478 -175.1068 67.7355 -169.1285 -53.883 -175.885 -52.749 62.4965 12.4811 131.6049 -109.623 133.962 -106.9142 11.8579 -106.4684 12.6554 131.4274 -55.8862 -177.951 66.0015 177.065 55.0003 -61.0472 60.1688 -61.8959 -177.9435 45.4072 -77.4827 167.5201 172.6264 49.7364 -65.2607 -70.4022 166.7079 51.7107 54.6031 176.1876 -67.2687 177.2571 -61.1585 55.3853 -65.9354 55.649 172.1927 57.5263 176.3992 -65.2271 -71.4159 47.4569 165.8306 172.4821 -68.6451 49.7286 -56.7348 -175.5206 65.3267 69.2755 -49.5103 -168.663 -175.4015 65.8127 -53.34 -15.4711 164.5049 107.1871 -72.8369 -138.2118 41.7642 -14.0236 165.9132 108.8579 -71.2053 -135.8229 44.1139 -1.1015 178.963 178.9231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.23479999999984 AuxInfo=1/0/N:21,22,18,15,23,20,19,14,12,9,10,17,8,13,16,11,4,5,3,7,2,6,1/E:(1,2)/CRV:5.3,6.3/rA:59OCCCCCCCCCCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s5;s2;s5s8;s3;s7;s4;s6s10;s11s12;s2;s6;s7;s7;s11;s17;s16;s16;s19s20;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s1;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6274838 0.1437269 0.1372867 -9.88616 -9.88567 -9.88470 -9.88257 -9.88236 -9.88173 -9.88122 -9.88121 -9.88018 -9.87749 -9.87736 -9.87724 -9.87710 -9.87615 -9.87569 -9.87497 -9.86560 -9.85471 -0.92574 -0.78117 -0.76256 -0.72730 -0.71103 -0.70576 -0.68270 -0.66926 -0.64528 -0.63138 -0.62126 -0.60702 -0.60505 -0.59060 -0.55587 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-0.00681 0.02482 -0.02709 -0.07394 -0.02251 0.01841 -0.03120 0.00638 -0.06544 0.01329 0.01489 -0.02034 -0.00266 0.07046 0.03190 -0.00703 -0.02725 0.06008 0.02541 -0.02611 -0.00495 0.01884 0.00961 -0.04653 0.01211 0.02365 0.03219 -0.03327 0.00497 0.05839 0.08419 -0.01684 -0.01309 0.00368 -0.00313 -0.03754 -0.02461 0.02850 -0.05213 -0.07101 0.00388 -0.02853 -0.03172 0.04163 -0.01923 0.02485 0.03852 -0.01296 0.00777 -0.01294 0.04394 -0.01254 0.00082 -0.01035 -0.01843 -0.03602 -0.03543 0.00390 -0.07878 -0.01628 -0.01948 0.06594 0.04391 -0.02558 -0.03061 -0.16136 -0.01924 -0.14365 -0.02352 0.06803 0.04397 0.02236 0.06437 -0.09229 0.12656 -0.04880 0.10650 -0.07399 0.01310 -0.02888 -0.08848 -0.01938 0.01051 0.03190 0.05133 0.03472 0.02935 0.00058 0.03161 0.03618 0.00638 0.00346 -0.12131 -0.08531 0.09064 0.10103 0.17735 0.20665 0.01157 -0.30361 -0.40415 0.46676 -0.43842 0.44391 -0.37208 0.32066 0.06132 -0.15238 0.31758 -0.22817 -0.17003 -0.15173 0.11510 0.25061 0.49715 -0.02800 -0.03406 -0.00392 0.09546 -0.06765 0.12791 -0.42071 0.10814 0.39731 -0.27995 -0.27483 0.05840 0.28241 -0.04359 0.06117 0.00335 0.00315 0.01933 0.01222 0.00612 0.00177 0.00262 -0.00435 0.00386 -0.00820 -0.00062 0.00198 -0.00256 -0.00039 0.00144 -0.00105 0.00108 0.00068 -0.00194 0.00666 0.00533 0.00067 0.00298 -0.00094 0.00025 0.00004 0.00035 0.00003 -0.00032 -0.00003 0.00078 0.00002 0.00137 0.00271 0.00109 0.00054 -0.00090 0.00000 -0.00009 -0.00006 0.00006 0.00042 0.00011 -0.00008 0.00024 -0.00013 -0.00098 0.00011 0.00004 -0.00665 0.00795 -0.00614 0.00346 0.00252 -0.00640 0.00011 -0.00728 0.00267 0.00061 0.00623 0.01316 0.00129 -0.00296 0.00196 0.00463 -0.01272 -0.00951 -0.01074 0.02248 -0.01651 -0.02508 0.03589 -0.03095 -0.05510 -0.02943 -0.00969 0.06217 0.00239 0.03247 -0.04123 -0.03880 -0.04270 0.06907 -0.01936 0.04456 0.01395 0.00682 0.03289 -0.01931 0.01250 0.02462 -0.00659 -0.00452 0.02565 -0.07212 0.03312 0.02567 0.02540 -0.03936 0.02342 0.05640 0.02949 -0.10019 0.02894 -0.02884 0.00122 0.02115 0.04866 -0.02695 -0.05566 0.03373 0.01165 -0.00645 0.02468 0.01404 -0.02559 -0.01132 0.05875 0.04675 -0.17065 0.09225 -0.15188 -0.00418 -0.06787 -0.25519 0.09054 -0.14207 -0.00354 -0.18190 0.08728 -0.09501 -0.42007 -0.20117 0.28265 -0.08406 -0.34607 -0.29595 -0.64046 -0.35266 -0.22314 0.67145 -0.30926 -0.03553 -0.23687 -0.37539 -0.06700 0.14590 -0.33890 0.15624 0.00157 0.52493 -0.15123 0.00844 -0.15014 0.09232 -0.15198 0.03996 -0.13469 -0.10662 -0.26155 0.14862 -0.07994 0.26969 -0.31196 -0.01480 0.02428 0.24343 -0.19009 0.06199 -0.33777 0.16631 0.26028 0.03324 0.05973 -0.88557 -1.21141 0.09389 0.58187 -0.32856 -0.39494 -0.82319 0.67209 0.39112 -0.41243 -0.61382 0.64546 0.31970 0.09374 -0.42457 0.69071 0.11901 -0.17567 0.24185 -0.40886 0.09383 -0.37160 0.40420 0.47764 0.25124 -0.70819 0.13820 1.28021 1.20429 -0.32498 -0.63968 0.17305 0.45278 0.15301 -0.40831 0.18290 -0.02590 -0.81953 -0.01359 -0.59046 -0.19294 0.64284 -0.04331 -0.64456 1.34125 -0.10686 -0.14730 -1.10130 0.99288 -0.15365 -0.36015 -0.41792 -0.52402 -0.77895 -0.87253 -0.58672 -0.23163 -1.00458 0.62134 0.77345 0.19070 0.06737 -0.93797 -1.23632 -0.21029 -0.75202 0.18328 -0.38347 -0.42049 0.29566 -0.35048 -0.61594 -1.21767 0.26701 0.16539 -0.08172 -0.06990 -0.20127 0.00693 -0.60517 0.00931 0.05843 -0.11359 -0.14328 -0.32047 -0.08623 -0.34307 -0.59944 0.29286 -0.12851 0.38746 0.02204 -0.04527 -0.09875 -0.35035 -0.48408 -0.23601 0.83822 1.17592 -1.17007 1.44431 -1.53132 1.29037 -0.91706 -0.07777 0.51296 -1.11159 0.69904 0.33781 0.51478 -0.47930 -0.89071 -1.73192 0.21580 -0.26021 0.10125 -0.16230 0.30104 -0.23540 1.48598 -0.00460 -1.47643 1.06304 0.87115 0.03522 -0.79519 0.21585 0.16170 0.28465 -0.04039 -0.10422 -0.07085 -0.04339 -0.01102 -0.02221 0.03679 -0.01837 0.05293 0.00781 0.01761 0.01253 0.00901 -0.00070 -0.03415 -0.02694 -0.00754 0.01168 -0.04532 -0.03279 -0.02281 0.06351 -0.00437 -0.00231 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 -1.0510 0.7708 -1.3802 1.8983 -137.6471 -143.2277 -145.7658 -0.7284 5.0776 2.2346 4.5664 -1.0142 -3.5523 -0.7284 5.0776 2.2346 -55.0573 -18.8317 -2.8139 10.7293 7.7472 -10.1781 0.5306 -1.0300 -3.3855 -4.3796 -8461.5077 -1564.5947 -1153.4261 59.4417 -130.9286 -15.2970 -36.9972 -106.8440 -18.9975 -1727.3845 -1713.6255 -443.6228 18.5058 -51.8087 5.2046 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.23479999999984 AuxInfo=1/0/N:21,22,18,15,23,20,19,14,12,9,10,17,8,13,16,11,4,5,3,7,2,6,1/E:(1,2)/CRV:5.3,6.3/rA:59OCCCCCCCCCCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s5;s2;s5s8;s3;s7;s4;s6s10;s11s12;s2;s6;s7;s7;s11;s17;s16;s16;s19s20;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s1;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6024007 0.1405132 0.1350526 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= 288 288 289 289 290 MxSgAt= 59 MxSgA2= 59. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F 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= 22155 NPrTT= 109402 LenC2= 19827 LenP2D= 62189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 7.52D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 288 289 290 290 291 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -933.243740906994 -933.406295954209 -0.162555047215 -933.828385236986 -0.422089282777 -933.833571656477 -0.005186419491 -933.839240575580 -0.005668919103 -933.839402163610 -0.000161588030 -933.839428611196 -0.000026447586 -933.839677901535 -0.000249290340 -933.839686946326 -0.000009044791 -933.839682513648 0.000004432678 -933.839689164650 -0.000006651002 -933.839689279838 -0.000000115188 -933.839689280547 -0.000000000709 -933.839689280560 -0.000000000013 -933.839689280655 -0.000000000095 -933.839689281 15 9.295493614960e+02 -6.572206098274e+03 2.507430966661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295904 IEndB= 295904 NGot= 939524096 MDV= 939336339 LenX= 939336339 LenY= 939244694 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. -4.13483389e-01 3.03250668e-01 -5.42998219e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 8 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 1 1 1 1 -0.008004477 -0.017449117 0.019699720 -0.002151897 0.004152645 -0.013049422 0.002594154 -0.002662966 0.002567269 -0.002803249 0.003123299 -0.006650299 0.001916552 -0.000322082 0.005629639 0.000585332 -0.000980992 0.001914272 -0.000833098 -0.002994698 -0.011042077 -0.004928247 -0.005475500 -0.000094775 0.001975739 -0.006311808 0.000985708 0.003743655 0.007142638 -0.000637200 0.004112841 0.003370673 0.002049882 -0.001524968 0.004313596 0.006005987 -0.003313791 0.006196484 -0.001863831 0.000279554 0.003894754 -0.003570286 0.000480571 -0.000259550 0.004857736 0.005257621 -0.006155298 -0.000622603 -0.007693149 -0.000440611 0.002225489 0.002996267 0.001839830 0.002166828 -0.003101328 0.004000616 -0.000813115 -0.006255627 -0.017097899 -0.004008223 -0.000639030 -0.001689553 -0.000773912 0.006422803 -0.000794784 -0.004757759 0.013263414 0.014778982 0.003473548 0.004167200 0.001576687 0.012188107 -0.001175709 0.001901810 -0.005227840 0.000438103 0.001328152 0.001752910 0.001451907 0.000853227 -0.001048202 -0.000186347 -0.002017286 0.000869323 -0.001955411 -0.000408502 -0.003780361 0.000145538 -0.000411487 -0.000688479 0.001024202 0.002950578 -0.001432178 0.001448970 -0.000482763 0.002371785 -0.000355234 -0.000480870 0.003698341 -0.001106227 0.000967541 0.001011651 -0.000075687 -0.001918306 -0.003273641 -0.000708374 -0.001307262 0.000632296 -0.001268654 0.001813537 -0.002729473 0.002076586 0.001197868 -0.001182548 0.000172638 -0.000304231 0.000764102 0.004824086 -0.000066349 0.001990817 -0.001413363 0.004430688 0.003318171 -0.000281410 -0.001460537 -0.000603347 -0.001300303 0.006890046 0.000791850 -0.002404009 -0.000245002 -0.001293817 0.000660551 -0.000546417 -0.000313037 -0.001323341 0.003583494 0.004366581 -0.000937990 -0.004288807 0.001959626 0.005417231 -0.001239316 0.001009519 -0.000625508 0.002124917 0.001077609 0.000379301 0.000900602 0.000014193 -0.007083447 0.002755321 -0.001546512 0.007175281 -0.003931904 -0.002115249 -0.001315529 0.007040243 -0.000058015 -0.001891919 -0.003149182 -0.004490158 -0.006128798 -0.004165030 0.000464581 -0.002577682 0.006416499 -0.000227551 -0.002487578 -0.003545900 -0.005956427 -0.003002785 -0.002738419 -0.005004262 0.007844069 -0.004202297 -0.001002938 0.019699720 0.004495534 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -933.852702826321 -933.852717306963 -0.000014480642 -933.852717171322 0.000000135641 -933.852717516352 -0.000000345030 -933.852717525595 -0.000000009242 -933.852717528044 -0.000000002450 -933.852717528093 -0.000000000049 -933.852717528112 -0.000000000019 -933.852717528 8 9.286841825918e+02 -6.523140524730e+03 2.483402347370e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295904 IEndB= 295904 NGot= 939524096 MDV= 939336339 LenX= 939336339 LenY= 939244694 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.742087 -9.945680 -9.901175 -9.900684 -9.895469 -9.888616 -9.888359 -9.888255 -9.887528 -9.886460 -9.886102 -9.885450 -9.885254 -9.884980 -9.882863 -9.882677 -9.882628 -9.880894 -9.880521 -9.878745 -9.878223 -9.869424 -9.859665 -0.912355 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1.093978 1.103006 1.108105 1.122168 1.128474 1.138015 1.138312 1.145636 1.153472 1.165280 1.175149 1.181932 1.190508 1.195699 1.202438 1.210580 1.222003 1.232501 1.238953 1.253162 1.258871 1.269402 1.274817 1.294863 1.306870 1.324157 1.330043 1.349404 1.354780 1.404607 1.423443 1.446791 1.478442 1.504160 1.524622 1.543993 1.593647 1.678647 1.693791 1.820170 22.419660 22.489180 22.542583 22.578616 22.610949 22.622136 22.630343 22.642358 22.648702 22.663698 22.669579 22.682737 22.700227 22.707431 22.714429 22.715172 22.728825 22.740338 22.754179 22.782234 22.800427 22.804909 41.598206 29.117225 15.960899 15.958850 15.959359 15.957969 15.957975 15.957815 15.955584 15.957621 15.956603 15.956459 15.956288 15.956760 15.956713 15.957321 15.955603 15.956560 15.957104 15.956719 15.956775 15.956407 15.955559 15.955466 2.472931 1.286104 1.346936 1.401785 1.371114 1.337234 1.391931 1.487964 1.445028 1.438442 1.342993 1.507746 1.386839 1.355799 1.447074 1.361022 1.296901 1.360677 1.344671 1.437029 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2.775391 2.832604 2.975474 2.896109 2.956322 2.893816 3.073570 2.962852 3.078710 3.244368 3.269793 3.363125 3.353470 5.186647 57.414600 57.413920 57.410824 57.410954 57.412012 57.405407 57.410170 57.409971 57.395649 57.393394 57.405293 57.394188 57.381475 57.399046 57.395964 57.387666 57.378683 57.385713 57.398423 57.402004 57.396695 57.400605 105.843472 9.286841825918D+02 PT11386.400S 2018-01-29T08:41:47.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13227 0.85946 0.93735 0.92231 1.00638 1.28527 1.17709 0.21165 0.50417 0.43152 1.17434 0.81379 0.71838 0.53957 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0.16798 0.19453 1.17419 0.81417 0.72236 0.72411 0.93113 0.93342 0.86647 0.21846 0.29773 0.15699 1.17432 0.81406 0.72366 0.57798 0.85351 0.90568 0.86099 0.00204 0.18642 0.06036 1.17425 0.81409 0.72312 0.67341 0.88094 0.90009 0.90319 0.06912 0.17972 0.21628 1.17418 0.81418 0.71899 0.74655 0.93156 0.92483 0.87899 0.26307 0.25490 0.16525 1.17424 0.81413 0.72249 0.66715 0.88175 0.89299 0.91189 0.11090 0.15164 0.20118 1.17440 0.81409 0.74950 0.50922 0.89860 0.93289 0.77494 0.04689 0.09446 0.24972 1.17422 0.81423 0.72282 0.70432 0.87883 0.92472 0.91726 0.14591 0.22926 0.23696 1.17421 0.81426 0.72439 0.69202 0.92013 0.91240 0.89248 0.20664 0.20775 0.17902 1.17440 0.81412 0.74995 0.50272 0.93171 0.90150 0.77333 0.10879 0.02048 0.23242 0.51599 0.28140 0.51683 0.23085 0.51465 0.27386 0.51924 0.26938 0.51526 0.26687 0.51686 0.27003 0.51873 0.25575 0.51915 0.26240 0.51726 0.25479 0.51427 0.25723 0.51809 0.26556 0.51621 0.27786 0.51279 0.26119 0.51976 0.27034 0.51612 0.28749 0.51589 0.28439 0.52052 0.26579 0.51744 0.25178 0.50939 0.23257 0.51233 0.25347 0.51186 0.26582 0.51427 0.26880 0.51798 0.26114 0.51669 0.26096 0.51504 0.24032 0.51128 0.27100 0.51324 0.27792 0.49514 0.18753 0.52082 0.27623 0.51522 0.25983 0.51342 0.25280 0.51941 0.28813 0.51530 0.27217 0.51537 0.26607 0.51653 0.26260 0.52128 0.27204 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O 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 H H H H -0.467476 0.406670 -0.131604 -0.096930 -0.171037 0.268022 0.425789 -0.558806 -0.552794 -0.595438 -0.089025 -0.528751 -0.537811 -0.495772 -0.839031 -0.159034 -0.534203 -0.872498 -0.528364 -0.244690 -0.748539 -0.723303 -0.209421 0.202611 0.252323 0.211491 0.211378 0.217875 0.213116 0.225528 0.218457 0.227947 0.228499 0.216344 0.205936 0.226030 0.209906 0.196387 0.199719 0.213687 0.230784 0.258039 0.234196 0.222317 0.216933 0.220875 0.222351 0.244648 0.217722 0.208849 0.317327 0.202953 0.224948 0.233782 0.192454 0.212536 0.218558 0.220864 0.206676 0.00000 -9.88862 -9.88836 -9.88825 -9.88753 -9.88646 -9.88610 -9.88545 -9.88525 -9.88498 -9.88286 -9.88268 -9.88263 -9.88089 -9.88052 -9.87874 -9.87822 -9.86942 -9.85967 -0.91236 -0.77618 -0.75813 -0.72179 -0.70601 -0.70219 -0.67956 -0.66700 -0.64266 -0.62954 -0.61493 -0.60465 -0.60255 -0.58984 -0.55650 -0.54210 -0.53307 -0.52151 -0.50201 -0.48809 -0.47320 -0.45594 -0.44077 -0.43199 -0.42455 -0.42007 -0.40662 -0.40243 -0.39526 -0.38981 -0.38472 -0.37709 -0.36411 -0.36086 -0.35531 -0.35399 -0.34818 -0.34382 -0.34266 -0.33612 -0.33332 -0.32858 -0.32498 -0.32043 -0.31455 -0.31109 -0.30883 -0.29931 -0.29648 -0.29490 -0.29332 -0.28541 -0.28146 -0.27670 -0.27523 -0.26830 -0.26436 -0.25613 -0.25403 -0.25226 -0.24184 -0.22758 -0.22253 -0.20329 -0.20080 -0.00493 0.04554 0.06905 0.07596 0.08343 0.08598 0.09334 0.09468 0.10235 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13235 0.85939 0.94256 0.93380 0.99132 1.24436 1.20101 0.22360 0.48671 0.45590 1.17438 0.81380 0.71774 0.56333 0.84292 0.86605 0.85859 -0.10529 -0.04242 -0.08874 1.17432 0.81384 0.71465 0.63846 0.86984 0.84965 0.90069 0.04060 0.02621 0.10961 1.17430 0.81389 0.71686 0.60660 0.86450 0.85833 0.89853 0.01166 0.03604 0.14361 1.17436 0.81393 0.71567 0.63966 0.85713 0.85741 0.88474 0.00266 0.04692 0.12440 1.17459 0.81370 0.73647 0.58716 0.82717 0.83447 0.79725 0.01781 -0.00460 -0.03162 1.17439 0.81385 0.71362 0.59026 0.85624 0.85413 0.84805 -0.01654 -0.06359 -0.16206 1.17428 0.81407 0.71759 0.68710 0.86289 0.89332 0.90491 0.11985 0.16404 0.21260 1.17426 0.81409 0.71602 0.67790 0.86174 0.88505 0.91574 0.08911 0.18792 0.22961 1.17429 0.81416 0.71980 0.65714 0.84401 0.89644 0.91703 0.09472 0.19032 0.27048 1.17434 0.81404 0.71975 0.58014 0.85708 0.86056 0.89310 -0.01048 0.01551 0.17316 1.17428 0.81412 0.71923 0.65993 0.86876 0.88951 0.90125 0.08619 0.18112 0.20883 1.17430 0.81411 0.71877 0.65985 0.87727 0.85549 0.92175 0.17491 0.10874 0.23274 1.17428 0.81413 0.71877 0.65637 0.86939 0.88561 0.90595 0.10316 0.15836 0.19700 1.17422 0.81421 0.72137 0.72950 0.92531 0.92939 0.85906 0.22067 0.28988 0.15820 1.17436 0.81406 0.72395 0.58504 0.84506 0.90909 0.84792 0.02075 0.16961 0.04454 1.17427 0.81410 0.72252 0.68300 0.87334 0.89725 0.90166 0.07984 0.17250 0.20408 1.17422 0.81420 0.71822 0.75046 0.92486 0.91756 0.87261 0.25436 0.25958 0.16773 1.17426 0.81415 0.72195 0.67502 0.87604 0.88780 0.91252 0.10795 0.15392 0.19972 1.17445 0.81412 0.74989 0.52430 0.88826 0.92347 0.76797 0.04408 0.09350 0.25538 1.17425 0.81426 0.72086 0.71599 0.87045 0.91569 0.91617 0.14814 0.22791 0.26402 1.17425 0.81429 0.72369 0.70330 0.91466 0.90861 0.88156 0.21089 0.21269 0.18008 1.17445 0.81415 0.75002 0.51909 0.92227 0.89268 0.76677 0.10710 0.01909 0.24001 0.52083 0.25491 0.51870 0.23995 0.51421 0.30698 0.51806 0.28317 0.51394 0.26644 0.51753 0.26239 0.51798 0.26162 0.51715 0.26370 0.51573 0.26162 0.51615 0.26504 0.51676 0.26900 0.51375 0.29153 0.51220 0.26729 0.51691 0.27439 0.51439 0.29362 0.51463 0.28667 0.51653 0.27224 0.51451 0.25788 0.50950 0.24039 0.51628 0.25058 0.51052 0.27117 0.51340 0.27156 0.51406 0.26754 0.51299 0.26830 0.51154 0.24637 0.51022 0.27559 0.51202 0.28011 0.49096 0.17951 0.51592 0.28811 0.51088 0.26824 0.51068 0.26381 0.51274 0.27215 0.51141 0.27270 0.51103 0.27828 0.51499 0.26690 0.51604 0.28339 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O 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 H H H H -0.471006 0.399639 -0.137879 -0.124317 -0.116894 0.247599 0.391657 -0.550642 -0.551446 -0.578377 -0.077211 -0.503215 -0.537945 -0.483013 -0.821812 -0.134408 -0.522558 -0.853795 -0.523324 -0.235413 -0.767727 -0.724008 -0.205629 0.224262 0.241356 0.178812 0.198773 0.219616 0.220078 0.220408 0.219152 0.222650 0.218813 0.214234 0.194717 0.220507 0.208702 0.191991 0.198692 0.211234 0.227608 0.250105 0.233141 0.218313 0.215032 0.218400 0.218711 0.242091 0.214187 0.207878 0.329531 0.195968 0.220873 0.225512 0.215111 0.215892 0.210692 0.218111 0.200574 0.00000 -3.15560650e-01 4.26822301e-01 -5.24879661e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8021 1.0849 -1.3341 1.8974 -138.5984 -143.5693 -145.8427 -2.5087 4.7392 2.5607 4.0717 -0.8992 -3.1726 -2.5087 4.7392 2.5607 -44.8286 -15.9759 -4.0648 14.9215 15.5613 -12.8228 -0.4402 -0.0035 -4.0315 -6.3579 -8596.8591 -1582.9514 -1230.2448 15.0486 -134.2214 -19.4300 -32.8870 -85.5246 -13.5971 -1769.0051 -1753.5052 -462.9642 32.5395 -47.1173 3.4083 0 -933.8527175 6.393E-9 1.913E-5 3.0272413,-0.6685109,-2.3587304,-1.8651279,3.5234568,1.9038535 C01 [X(C22H36O1)] -0.3155607 0.4268223 -0.5248797 @ -0.000037557 0.000011069 -0.000030785 -0.000008772 0.000030281 -0.000019119 0.000001780 -0.000032296 0.000008597 -0.000006900 -0.000015755 0.000008807 -0.000017301 -0.000005599 0.000012666 -0.000029111 -0.000054854 -0.000058428 -0.000009473 0.000001166 -0.000015342 0.000003030 -0.000006794 0.000000372 0.000025597 0.000006201 -0.000012632 0.000003301 0.000008432 0.000000254 0.000017790 0.000014655 0.000011658 0.000010639 0.000003273 -0.000010085 -0.000019188 -0.000020604 0.000055170 -0.000011652 -0.000005084 0.000005812 0.000012405 -0.000024305 -0.000012180 0.000071491 -0.000001013 0.000119744 0.000021064 0.000015860 0.000001115 0.000014576 -0.000005302 0.000029265 0.000001674 0.000008868 0.000003710 -0.000010915 -0.000001726 0.000004917 -0.000027750 0.000001204 -0.000083449 0.000011317 -0.000008425 -0.000067734 0.000000282 0.000034096 0.000008618 -0.000012330 0.000002562 -0.000012369 -0.000032618 -0.000006294 0.000008480 -0.000009139 0.000004771 -0.000008099 0.000018890 -0.000007166 0.000012985 0.000000954 -0.000001803 -0.000007006 -0.000000058 -0.000015982 -0.000016141 0.000002631 0.000007349 0.000000497 -0.000003533 -0.000000546 0.000010603 0.000000910 -0.000006241 -0.000006135 0.000002515 0.000009679 0.000006048 0.000001728 0.000005080 0.000008961 -0.000010705 0.000000526 0.000009852 -0.000011317 0.000002123 -0.000025364 0.000009406 -0.000007341 -0.000006212 -0.000007639 0.000005295 0.000005811 -0.000001251 0.000006389 0.000009579 0.000013527 0.000012911 0.000017051 0.000006119 -0.000004909 0.000010207 0.000013572 0.000004531 -0.000013720 -0.000008050 0.000003095 -0.000009200 -0.000000972 0.000005621 0.000001943 0.000006207 0.000007616 -0.000001102 0.000001036 -0.000005681 -0.000002095 0.000003106 0.000009442 0.000003980 -0.000010433 0.000003372 0.000005080 -0.000001082 0.000013654 0.000006379 0.000000705 0.000012331 0.000012328 0.000007684 -0.000016529 0.000010039 0.000012654 0.000015621 0.000002651 0.000000594 -0.000017515 0.000000846 -0.000002378 -0.000009264 -0.000003847 0.000000720 -0.000007689 -0.000005845 -0.000006727 0.000002385 0.000014470 0.000006193 0.000000522 0.000002129 -0.000011514 0.000010906 -0.000012370 0.000004267 0.000007831 0.000008633 280.23479999999984 AuxInfo=1/0/N:21,22,18,15,23,20,19,14,12,9,10,17,8,13,16,11,4,5,3,7,2,6,1/E:(1,2)/CRV:5.3,6.3/rA:59OCCCCCCCCCCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s5;s2;s5s8;s3;s7;s4;s6s10;s11s12;s2;s6;s7;s7;s11;s17;s16;s16;s19s20;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s1;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000246879 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C22H36O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.23479999999984 0 1 AuxInfo=1/0/N:21,22,18,15,23,20,19,14,12,9,10,17,8,13,16,11,4,5,3,7,2,6,1/E:(1,2)/CRV:5.3,6.3/rA:59OCCCCCCCCCCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s5;s2;s5s8;s3;s7;s4;s6s10;s11s12;s2;s6;s7;s7;s11;s17;s16;s16;s19s20;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s1;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31302.inp" -scrdir="/scratch/" chk=000246879-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 000246879 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 16 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 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000337 0.000109 0.047200 0.013919 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.267430e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2177.2013341494 302 696 302 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F C22H36O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.23479999999984 AuxInfo=1/0/N:21,22,18,15,23,20,19,14,12,9,10,17,8,13,16,11,4,5,3,7,2,6,1/E:(1,2)/CRV:5.3,6.3/rA:59OCCCCCCCCCCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s5;s2;s5s8;s3;s7;s4;s6s10;s11s12;s2;s6;s7;s7;s11;s17;s16;s16;s19s20;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s1;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6024007 0.1405132 0.1350526 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= 22155 NPrTT= 109402 LenC2= 19827 LenP2D= 62189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 7.52D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 290 290 292 292 292 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -933.283542577356 -933.438650951589 -0.155108374233 -933.841235227590 -0.402584276001 -933.845621261809 -0.004386034220 -933.852114972448 -0.006493710638 -933.852344781616 -0.000229809169 -933.852370567703 -0.000025786087 -933.852637044902 -0.000266477199 -933.852644588825 -0.000007543923 -933.852640157039 0.000004431786 -933.852647410982 -0.000007253942 -933.852647517248 -0.000000106266 -933.852647518053 -0.000000000806 -933.852647518139 -0.000000000086 -933.852647518228 -0.000000000088 -933.852647518 15 9.286845228809e+02 -6.523140923427e+03 2.483402418879e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296416 IEndB= 296416 NGot= 939524096 MDV= 939335827 LenX= 939335827 LenY= 939244182 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 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= 800000000 NMat= 180 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 2.31D+02 6.41D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 2.29D+01 2.34D+00. 177 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 6.05D-02 3.02D-02. 177 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 1.13D-05 2.31D-04. 71 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 1.07D-09 2.35D-06. 3 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 9.66D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 782 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.358 3.564 212.873 -0.037 0.119 189.224 381.858 18.882 383.699 0.088 0.697 346.751 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13658.700S 2018-01-29T09:39:02.000+01:00 -18.74209 -9.94569 -9.90118 -9.90067 -9.89548 -9.88861 -9.88835 -9.88825 -9.88753 -9.88645 -9.88610 -9.88545 -9.88525 -9.88498 -9.88286 -9.88267 -9.88263 -9.88090 -9.88052 -9.87874 -9.87823 -9.86942 -9.85966 -0.91236 -0.77618 -0.75813 -0.72179 -0.70600 -0.70219 -0.67957 -0.66700 -0.64267 -0.62954 -0.61492 -0.60465 -0.60255 -0.58985 -0.55650 -0.54210 -0.53307 -0.52151 -0.50201 -0.48809 -0.47320 -0.45593 -0.44077 -0.43199 -0.42454 -0.42007 -0.40662 -0.40243 -0.39526 -0.38981 -0.38472 -0.37709 -0.36411 -0.36085 -0.35531 -0.35400 -0.34818 -0.34382 -0.34266 -0.33612 -0.33332 -0.32858 -0.32498 -0.32043 -0.31455 -0.31109 -0.30883 -0.29931 -0.29648 -0.29490 -0.29332 -0.28541 -0.28146 -0.27670 -0.27523 -0.26830 -0.26436 -0.25613 -0.25403 -0.25226 -0.24184 -0.22758 -0.22253 -0.20329 -0.20080 -0.00493 0.04555 0.06905 0.07596 0.08343 0.08598 0.09335 0.09468 0.10235 0.10722 0.11467 0.11576 0.11737 0.12021 0.12196 0.12803 0.12815 0.13305 0.13489 0.13723 0.13925 0.14357 0.14896 0.14945 0.15190 0.15341 0.15928 0.16057 0.16421 0.16749 0.17360 0.17589 0.17844 0.18091 0.18553 0.18952 0.19572 0.19729 0.20157 0.20620 0.20899 0.21194 0.21500 0.22186 0.22667 0.22970 0.23191 0.23510 0.23879 0.24038 0.24329 0.24893 0.25714 0.26010 0.26235 0.26839 0.27400 0.27819 0.28482 0.29642 0.30179 0.30469 0.30695 0.31178 0.31810 0.32262 0.32860 0.33408 0.33948 0.34311 0.34886 0.35616 0.35907 0.36416 0.36474 0.37116 0.37921 0.38300 0.39021 0.39258 0.39725 0.40199 0.40761 0.41104 0.41846 0.42175 0.43023 0.43351 0.43826 0.44635 0.44977 0.45400 0.46021 0.47082 0.47603 0.48118 0.48642 0.49684 0.50333 0.51017 0.51129 0.51535 0.53388 0.53809 0.54157 0.55740 0.56328 0.57341 0.57724 0.58518 0.59264 0.60465 0.60662 0.61464 0.64879 0.65931 0.66459 0.67272 0.69263 0.70537 0.71853 0.73475 0.77169 0.78556 0.82093 0.83237 0.84632 0.85630 0.86865 0.87790 0.88898 0.90616 0.91727 0.92669 0.93652 0.94187 0.94959 0.96170 0.97524 0.97999 0.98905 0.99282 0.99874 1.00913 1.01208 1.02868 1.03656 1.04698 1.06596 1.07416 1.08403 1.09398 1.10302 1.10811 1.12218 1.12847 1.13802 1.13831 1.14565 1.15347 1.16529 1.17515 1.18194 1.19052 1.19570 1.20244 1.21058 1.22200 1.23250 1.23896 1.25315 1.25887 1.26939 1.27482 1.29486 1.30688 1.32415 1.33004 1.34940 1.35478 1.40461 1.42344 1.44679 1.47843 1.50415 1.52461 1.54398 1.59363 1.67865 1.69378 1.82016 22.41966 22.48918 22.54258 22.57862 22.61095 22.62214 22.63035 22.64236 22.64870 22.66370 22.66958 22.68274 22.70023 22.70744 22.71443 22.71517 22.72883 22.74034 22.75418 22.78223 22.80043 22.80491 41.59820 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O 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 H H H H -0.471018 0.399155 -0.137655 -0.124335 -0.116415 0.247614 0.391798 -0.550282 -0.551545 -0.578459 -0.077411 -0.503307 -0.537823 -0.483126 -0.821851 -0.134520 -0.522500 -0.853835 -0.523147 -0.235402 -0.767638 -0.723951 -0.205668 0.224333 0.241374 0.178731 0.198770 0.219599 0.220045 0.220376 0.219143 0.222622 0.218847 0.214239 0.194716 0.220473 0.208687 0.192003 0.198743 0.211217 0.227565 0.250090 0.233192 0.218285 0.215008 0.218400 0.218706 0.241987 0.214129 0.207874 0.329528 0.195934 0.220849 0.225499 0.215098 0.215879 0.210703 0.218108 0.200569 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 O C C C C C C C C C C C C C C C C C C C C C C -0.141490 0.399155 0.086678 0.117040 0.062316 0.247614 0.391798 -0.131912 -0.111125 -0.136694 0.141436 -0.094351 -0.108664 -0.092380 -0.132979 0.098672 -0.089207 -0.174742 -0.101145 -0.039468 -0.106192 -0.079260 -0.005098 0.00000 -3.27852025e-01 3.56069313e-01 -5.68117156e-01 2.77358152e+02 3.56381256e+00 2.12873113e+02 -3.70061832e-02 1.18617078e-01 1.89224340e+02 -14.6280 -6.6320 -0.0005 -0.0003 0.0002 18.1495 38.2667 57.2432 90.8372 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.2516 57.2376 90.8330 95.8996 118.6832 132.9276 140.6948 155.2136 183.6567 195.5709 211.8292 220.7722 224.1554 233.7366 236.9555 256.5460 265.4596 278.6244 295.6012 299.6109 311.9724 319.4329 342.4092 366.6179 377.5194 381.8540 398.8960 403.4237 408.7173 411.1100 440.2017 450.4944 464.6011 486.5406 502.8242 536.8971 539.3586 554.7554 566.3099 593.2582 628.2990 664.1081 684.3830 718.8829 763.8823 770.4344 801.9565 822.5354 837.1091 852.8105 871.4975 884.6468 904.5542 907.4297 909.4819 914.1870 930.9920 942.7586 946.6737 949.7336 960.2918 964.7003 973.3211 974.3217 983.7051 996.0934 1001.5972 1008.9543 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