Gaussian 09 GINC-KIMIK2034 CBGUSER 000191788 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 312.2335999999998 0 1 AuxInfo=1/0/N:24,21,15,17,14,22,12,10,19,9,13,23,18,20,16,25,6,7,5,11,4,8,1,2,3/CRV:12.3,14.3,15.3,16.3,24.1,25.1/rA:57OO1O1CCCCCCCCCCCCC3CCCC3CCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s5;s7;s7s9;s8s10;s6;s4;s11;s14s16;s1s8;s11;s2s8;s11;s19;s16;s20;s3s22s23;s5;s6;s7;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s23;s24;s24;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19941.inp" -scrdir="/scratch/" chk=000191788.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 000191788 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 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 19 20 21 21 21 22 22 22 23 23 24 24 24 18 57 20 25 5 8 9 15 6 10 26 7 14 27 11 12 28 13 18 20 12 29 30 13 31 32 16 19 21 33 34 35 36 17 37 38 39 40 41 17 23 42 43 44 45 22 46 47 24 48 49 50 25 51 52 25 53 54 55 56 1.4326 0.9784 1.2109 1.2134 1.5617 1.5745 1.5396 1.5391 1.5359 1.5368 1.1211 1.5547 1.5364 1.1169 1.5644 1.5453 1.1199 1.5597 1.5435 1.5359 1.5387 1.1055 1.1088 1.544 1.1014 1.1028 1.5303 1.5543 1.539 1.1077 1.1071 1.1067 1.1062 1.5303 1.107 1.1077 1.0977 1.094 1.0975 1.5038 1.3432 1.1124 1.1103 1.1039 1.1094 1.5261 1.1093 1.1069 1.5043 1.096 1.0954 1.0965 1.5165 1.109 1.1092 1.4754 1.0917 1.0988 1.1001 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 5 5 5 8 8 9 4 4 4 6 6 10 5 5 5 7 7 14 6 6 6 11 11 12 4 4 4 13 13 18 4 4 4 12 12 29 5 5 5 13 13 31 7 7 7 16 16 19 7 7 7 9 9 33 8 8 8 10 10 35 6 6 6 17 17 37 4 4 4 39 39 40 11 11 17 14 14 14 16 16 42 1 1 1 8 8 44 11 11 11 22 22 46 2 2 8 11 11 11 48 48 49 19 19 19 25 25 51 16 16 25 20 20 20 54 54 55 3 3 22 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 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 57 8 9 15 9 15 15 6 10 26 10 26 26 7 14 27 14 27 27 11 12 28 12 28 28 13 18 20 18 20 20 12 29 30 29 30 30 13 31 32 31 32 32 16 19 21 19 21 21 9 33 34 33 34 34 10 35 36 35 36 36 17 37 38 37 38 38 39 40 41 40 41 41 17 23 23 16 42 43 42 43 43 8 44 45 44 45 45 22 46 47 46 47 47 8 24 24 48 49 50 49 50 50 25 51 52 51 52 52 25 53 53 54 55 56 55 56 56 22 23 23 111.3754 101.4477 107.4625 112.5589 116.8523 108.5761 109.7877 111.191 103.6831 108.2021 118.7516 107.3783 107.1962 108.3044 110.9765 109.585 109.681 109.266 109.0055 111.5728 111.6342 107.211 111.6027 106.9029 107.6184 103.1694 112.488 111.4155 109.4892 111.2846 108.9128 110.1252 111.0786 110.3886 109.2318 110.0313 105.8999 104.588 111.832 111.6083 111.4152 111.0898 106.4184 110.0316 107.7626 112.0322 109.9269 107.0252 110.0679 113.2389 109.8428 109.5939 109.3684 108.783 105.7348 108.0025 110.5319 110.2662 111.0748 111.2122 105.7728 110.9424 110.1184 110.4319 109.687 109.8407 105.6883 111.899 112.2106 111.3554 107.4685 106.5085 107.0799 117.1796 122.7137 119.9951 112.6902 110.1156 109.3643 108.3242 111.0203 105.0439 112.4717 108.3202 102.1183 112.6471 111.2837 109.4504 113.3088 109.3384 109.7339 108.8959 109.4016 105.8911 121.8941 120.7803 117.3115 111.5913 111.5651 111.3296 107.4175 107.5284 107.1739 111.2587 110.6799 111.1796 109.7708 108.5944 105.1626 123.9785 122.1859 113.8345 111.0277 113.2104 110.6564 107.7024 106.1048 107.8187 121.3336 122.6048 116.0394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 57 57 57 8 8 8 9 9 9 15 15 15 5 5 5 9 9 9 15 15 15 5 5 5 8 8 8 15 15 15 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 26 26 26 4 4 4 6 6 6 26 26 26 5 5 5 14 14 14 27 27 27 5 5 5 7 7 7 27 27 27 6 6 6 12 12 12 28 28 28 6 6 6 11 11 11 28 28 28 4 4 4 18 18 18 20 20 20 4 4 4 13 13 13 20 20 20 4 4 13 13 18 18 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 7 7 19 19 21 21 7 7 7 16 16 16 21 21 21 7 7 7 16 16 16 19 19 19 6 6 6 37 37 37 38 38 38 11 11 11 23 23 23 11 11 17 17 11 11 11 46 46 46 47 47 47 2 2 2 8 8 8 19 19 51 51 52 52 16 16 53 53 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 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 18 18 18 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 8 44 45 6 10 26 6 10 26 6 10 26 13 18 20 13 18 20 13 18 20 12 29 30 12 29 30 12 29 30 39 40 41 39 40 41 39 40 41 7 14 27 7 14 27 7 14 27 13 31 32 13 31 32 13 31 32 11 12 28 11 12 28 11 12 28 17 37 38 17 37 38 17 37 38 16 19 21 16 19 21 16 19 21 9 33 34 9 33 34 9 33 34 10 35 36 10 35 36 10 35 36 1 44 45 1 44 45 1 44 45 2 24 2 24 2 24 7 33 34 7 33 34 7 33 34 8 35 36 8 35 36 8 35 36 17 23 17 23 17 23 22 46 47 22 46 47 22 46 47 48 49 50 48 49 50 48 49 50 16 42 43 16 42 43 16 42 43 14 42 43 14 42 43 25 53 25 53 25 51 52 25 51 52 25 51 52 54 55 56 54 55 56 3 23 3 23 3 23 3 22 3 22 -49.9164 75.2463 -169.2952 172.7481 44.0398 -69.5612 -64.1021 167.1896 53.5886 56.8939 -71.8144 174.5846 -36.7573 81.1278 -156.2442 -153.2255 -35.3404 87.2877 81.9927 -160.1222 -37.4942 58.8688 -62.2764 -179.4368 171.9775 50.8322 -66.3282 -63.8546 175.0002 57.8398 68.0802 -171.0168 -50.9983 -43.41 77.4931 -162.4884 -172.2636 -51.3606 68.658 61.106 -178.4472 -58.0098 -178.7553 -58.3085 62.1289 -57.083 63.3637 -176.1988 -33.7151 -154.4257 86.4841 -157.628 81.6615 -37.4287 80.608 -40.1025 -159.1927 -179.6067 -53.9648 63.6636 59.1429 -175.2152 -57.5868 -60.2898 65.3521 -177.0195 -178.4817 59.8944 -56.4503 -58.8544 179.5217 63.177 60.7379 -60.886 -177.2307 -51.3966 -171.246 67.5335 -177.0559 63.0947 -58.1258 65.5201 -54.3294 -175.5499 52.3693 -70.2234 174.0245 177.9947 55.402 -60.3501 -65.0137 172.3937 56.6415 16.8245 -104.874 138.5296 -103.1426 135.1589 18.5624 136.4017 14.7032 -101.8932 -164.6703 72.5675 -50.7827 -50.5865 -173.3487 63.3011 71.3038 -51.4584 -174.8086 114.8451 -66.5144 0.2983 178.9388 -120.4964 58.1441 -54.9968 67.8588 -177.1058 67.2463 -169.8981 -54.8627 -176.9033 -54.0477 60.9877 10.2552 131.6176 -110.8632 131.2424 -107.3953 10.124 -110.2898 11.0725 128.5917 46.4035 -137.4419 164.9305 -18.9149 -75.5497 100.6049 166.5619 44.899 -70.8341 46.6462 -75.0166 169.2502 -70.9996 167.3375 51.6044 -53.4289 66.7406 -173.5784 67.2601 -172.5704 -52.8894 -173.311 -53.1414 66.5396 52.6262 -68.4408 176.6161 174.5025 53.4355 -61.5075 -69.7494 169.1837 54.2406 -47.651 74.4322 -170.7218 136.0847 -101.8322 13.0138 -0.8002 179.6011 175.2498 -4.3489 -55.1937 -177.5246 65.983 66.7167 -55.6142 -172.1066 -177.9817 59.6874 -56.805 90.2207 -148.494 -27.3298 -88.4358 32.8495 154.0137 -147.3788 34.2926 -24.524 157.1474 89.9435 -88.3851 174.752 -6.9427 -5.6193 172.686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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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= 23005 NPrTT= 115102 LenC2= 20163 LenP2D= 63354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 7.02D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00130 0.00245 0.00265 0.00434 0.00448 0.00485 0.00519 0.00600 0.00607 0.00714 0.00903 0.01053 0.01149 0.01161 0.01419 0.01619 0.01990 0.02125 0.02352 0.02662 0.02823 0.02981 0.03244 0.03252 0.03468 0.03533 0.03904 0.04013 0.04244 0.04318 0.04397 0.04591 0.04688 0.04723 0.04792 0.04862 0.04922 0.04941 0.04949 0.05058 0.05098 0.05250 0.05312 0.05334 0.05401 0.05450 0.05476 0.05589 0.05628 0.05693 0.05816 0.05982 0.06081 0.06360 0.06492 0.06924 0.07082 0.07169 0.07439 0.07523 0.07664 0.07829 0.07983 0.08109 0.08309 0.08412 0.08422 0.08534 0.08908 0.09365 0.09436 0.10251 0.11052 0.11479 0.11615 0.11947 0.12154 0.12512 0.13384 0.13963 0.14117 0.14580 0.15367 0.15544 0.15791 0.15888 0.15981 0.15997 0.16004 0.16016 0.16034 0.16127 0.16160 0.16254 0.16736 0.17958 0.18799 0.19196 0.19834 0.20811 0.21888 0.22236 0.22752 0.24171 0.24930 0.25238 0.25750 0.26254 0.26366 0.26818 0.26971 0.27366 0.27477 0.27819 0.27842 0.28306 0.28590 0.28612 0.28707 0.28788 0.28901 0.28984 0.30476 0.30837 0.31023 0.31383 0.31534 0.31641 0.31963 0.32349 0.32504 0.32559 0.32673 0.32689 0.32715 0.32779 0.32849 0.32878 0.32891 0.32926 0.32936 0.33026 0.33064 0.33121 0.33261 0.33431 0.33538 0.33561 0.33643 0.33771 0.33922 0.34049 0.34099 0.34111 0.34176 0.34401 0.34568 0.34711 0.36480 0.40902 0.51507 0.54402 0.79970 0.98996 RFO step: Lambda=-3.20697844D-07. 1 2 3 0.00147607 0.00000157 0.00000000 0.00000117 0.00000031 0.00000031 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 D198 D199 D200 D201 D202 D203 2.78013 1.87356 2.38418 2.39933 2.95844 3.04461 2.93184 2.93891 2.92218 2.91628 2.10514 2.95067 2.91907 2.09871 2.99499 2.93747 2.10877 2.97147 2.94468 2.93287 2.93676 2.09401 2.09449 2.94946 2.08656 2.09250 2.91101 2.95087 2.95321 2.08974 2.08954 2.08365 2.08605 2.92406 2.09003 2.09704 2.08433 2.09059 2.08309 2.86764 2.59401 2.10031 2.08848 2.09392 2.08240 2.91453 2.09615 2.08953 2.89205 2.08642 2.08724 2.08726 2.88640 2.08684 2.09623 2.78969 2.07512 2.09420 2.08494 2.08110 1.91773 1.75482 1.87597 1.95475 2.05754 1.89256 1.92294 1.98669 1.81709 1.86083 2.07457 1.84258 1.86992 1.90258 1.93782 1.90413 1.92177 1.91409 1.88327 1.98625 1.94974 1.83990 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0.00087 0.00102 0.00130 0.00020 0.00010 0.00003 0.00074 0.00064 0.00057 0.00044 0.00034 0.00028 0.00042 0.00043 0.00044 0.00003 0.00004 0.00005 0.00012 0.00013 0.00014 0.00001 -0.00007 0.00004 0.00008 0.00000 0.00011 0.00003 -0.00005 0.00006 0.00033 0.00041 0.00048 0.00029 0.00036 0.00044 0.00044 0.00051 0.00059 0.00031 -0.00001 0.00030 0.00036 0.00004 0.00035 0.00037 0.00005 0.00036 0.00011 0.00006 0.00004 0.00003 -0.00002 -0.00005 -0.00004 -0.00009 -0.00011 -0.00069 -0.00060 -0.00042 -0.00044 -0.00036 -0.00017 -0.00051 -0.00043 -0.00024 0.00014 0.00018 0.00022 -0.00017 -0.00014 -0.00009 -0.00022 -0.00018 -0.00014 -0.00064 -0.00061 -0.00061 -0.00098 -0.00096 -0.00096 -0.00108 -0.00106 -0.00106 -0.00259 -0.00219 -0.00231 -0.00245 -0.00204 -0.00217 -0.00260 -0.00220 -0.00232 0.00314 0.00199 0.00350 0.00235 0.00350 0.00234 -0.00022 -0.00022 -0.00029 -0.00008 -0.00008 -0.00015 -0.00010 -0.00011 -0.00018 0.00025 0.00032 0.00012 0.00026 0.00034 0.00014 0.00013 0.00020 0.00000 0.00077 0.00101 0.00048 0.00071 0.00067 0.00091 -0.00073 -0.00065 -0.00055 -0.00038 -0.00030 -0.00019 -0.00083 -0.00075 -0.00065 -0.00150 -0.00141 -0.00152 -0.00159 -0.00150 -0.00161 -0.00125 -0.00116 -0.00126 0.00002 -0.00002 0.00016 0.00005 0.00001 0.00019 0.00005 0.00001 0.00019 -0.00050 -0.00060 -0.00054 -0.00072 -0.00083 -0.00077 -0.00095 -0.00031 -0.00071 -0.00007 0.00021 0.00036 0.00058 0.00025 0.00040 0.00062 0.00013 0.00028 0.00050 -0.00393 -0.00368 -0.00349 -0.00281 -0.00256 -0.00236 -0.00041 -0.00026 -0.00052 -0.00037 -0.00073 -0.00058 0.00084 0.00069 0.00023 0.00008 2.78006 1.87351 2.38403 2.39927 2.95859 3.04460 2.93185 2.93901 2.92229 2.91631 2.10510 2.95063 2.91910 2.09863 2.99510 2.93743 2.10875 2.97157 2.94490 2.93254 2.93679 2.09400 2.09448 2.94945 2.08656 2.09249 2.91099 2.95085 2.95307 2.08978 2.08956 2.08370 2.08602 2.92419 2.09003 2.09701 2.08432 2.09057 2.08306 2.86757 2.59405 2.10029 2.08849 2.09391 2.08236 2.91454 2.09615 2.08955 2.89204 2.08639 2.08722 2.08728 2.88643 2.08686 2.09622 2.78968 2.07509 2.09420 2.08488 2.08111 1.91781 1.75522 1.87590 1.95474 2.05770 1.89244 1.92265 1.98666 1.81709 1.86092 2.07468 1.84240 1.86994 1.90253 1.93783 1.90423 1.92173 1.91404 1.88330 1.98611 1.94975 1.84012 1.97194 1.84020 1.86244 1.80484 1.94770 1.94144 1.92618 1.94981 1.89366 1.93978 1.92235 1.94841 1.89020 1.89243 1.86828 1.81671 1.96258 1.92755 1.94885 1.94113 1.86848 1.89859 1.89423 1.95100 1.91671 1.88644 1.91676 1.97390 1.92194 1.91439 1.90661 1.88607 1.85695 1.88133 1.91635 1.89895 1.95296 1.94455 1.86931 1.94428 1.92400 1.90637 1.90876 1.91080 1.86802 1.95177 1.93220 1.95489 1.87101 1.88130 1.86849 2.04341 2.14088 2.09830 1.96616 1.88658 1.93286 1.89638 1.91893 1.85915 1.97160 1.92265 1.80535 1.94264 1.92620 1.88923 1.99010 1.89185 1.91302 1.89300 1.90510 1.86670 2.12664 2.08080 2.07574 1.95618 1.93557 1.93240 1.88355 1.87390 1.87917 1.94759 1.94686 1.92975 1.89783 1.87878 1.85959 2.16653 2.09984 2.01572 1.93241 1.95753 1.90274 1.86347 1.88434 1.92185 2.13169 2.12630 2.02421 -0.97056 1.21398 -3.05323 3.07278 0.78745 -1.18634 -1.04792 2.94993 0.97614 1.06612 -1.21920 3.09019 -0.61751 1.45289 -2.71276 -2.64893 -0.57854 1.53901 1.43556 -2.77723 -0.65969 0.98664 -1.10825 3.10194 2.95185 0.85696 -1.21603 -1.14744 3.04086 0.96787 1.14923 -3.04881 -0.96477 -0.77176 1.31339 -2.88576 -3.04712 -0.96198 1.12206 1.01148 3.13143 -1.07831 -3.12113 -1.00117 1.07226 -1.02341 1.09655 -3.11320 -0.64766 -2.75999 1.43726 -2.87992 1.29093 -0.79500 1.31966 -0.79268 -2.87861 3.11147 -0.91300 1.10338 0.98174 -3.04272 -1.02635 -1.08801 1.17071 -3.09610 -3.08293 1.07790 -0.96994 -0.97426 -3.09662 1.13873 1.11427 -1.00810 -3.05593 -0.87839 -2.96323 1.20335 -3.12589 1.07247 -1.04414 1.12965 -0.95518 -3.07179 0.92135 -1.21722 3.02802 -3.09572 1.04890 -0.98904 -1.08133 3.06329 1.02535 0.23967 -1.89184 2.35069 -1.84558 2.30609 0.26543 2.32919 0.19767 -1.84298 -2.95077 1.15874 -0.93934 -0.95428 -3.12795 1.05715 1.18736 -0.98631 -3.08440 1.81730 -1.32520 -0.18979 2.95088 -2.31705 0.82363 -0.96793 1.17916 -3.09062 1.14594 -2.99016 -0.97675 -3.11573 -0.96865 1.04476 0.24168 2.35043 -1.84056 2.36317 -1.81127 0.28093 -1.83399 0.27475 2.36695 0.82918 -2.34942 2.89993 -0.27867 -1.29246 1.81212 2.86321 0.75305 -1.27858 0.78977 -1.32040 2.93116 -1.28244 2.89058 0.85895 -0.97713 1.12923 -3.06902 1.11177 -3.06505 -0.98011 -3.08065 -0.97428 1.11065 0.92057 -1.17496 3.07776 3.05176 0.95623 -1.07424 -1.18983 2.99783 0.96736 -0.87546 1.21441 -3.04036 2.30219 -1.89113 0.13729 -0.08304 3.11114 3.02042 -0.06859 -0.95287 -3.07952 1.13769 1.15666 -0.96999 -3.03597 -3.09858 1.05796 -1.00802 1.80821 -2.39540 -0.26231 -1.33249 0.74708 2.88018 -2.61851 0.57000 -0.46380 2.72471 1.54429 -1.55038 3.12127 -0.06709 -0.07061 3.02422 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000017 0.009453 0.001476 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.892779e-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 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 19 20 21 21 21 22 22 22 23 23 24 24 24 18 57 20 25 5 8 9 15 6 10 26 7 14 27 11 12 28 13 18 20 12 29 30 13 31 32 16 19 21 33 34 35 36 17 37 38 39 40 41 17 23 42 43 44 45 22 46 47 24 48 49 50 25 51 52 25 53 54 55 56 1.4712 0.9914 1.2617 1.2697 1.5655 1.6111 1.5515 1.5552 1.5464 1.5432 1.114 1.5614 1.5447 1.1106 1.5849 1.5544 1.1159 1.5724 1.5583 1.552 1.5541 1.1081 1.1084 1.5608 1.1042 1.1073 1.5404 1.5615 1.5628 1.1058 1.1057 1.1026 1.1039 1.5473 1.106 1.1097 1.103 1.1063 1.1023 1.5175 1.3727 1.1114 1.1052 1.1081 1.102 1.5423 1.1092 1.1057 1.5304 1.1041 1.1045 1.1045 1.5274 1.1043 1.1093 1.4762 1.0981 1.1082 1.1033 1.1013 -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 = 0.0001|-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 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 18 5 5 5 8 8 9 4 4 4 6 6 10 5 5 5 7 7 14 6 6 6 11 11 12 4 4 4 13 13 18 4 4 4 12 12 29 5 5 5 13 13 31 7 7 7 16 16 19 7 7 7 9 9 33 8 8 8 10 10 35 6 6 6 17 17 37 4 4 4 39 39 40 11 11 17 14 14 14 16 16 42 1 1 1 8 8 44 11 11 11 22 22 46 2 2 8 11 11 11 48 48 49 19 19 19 25 25 51 16 16 25 20 20 20 54 54 55 3 3 22 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 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 57 8 9 15 9 15 15 6 10 26 10 26 26 7 14 27 14 27 27 11 12 28 12 28 28 13 18 20 18 20 20 12 29 30 29 30 30 13 31 32 31 32 32 16 19 21 19 21 21 9 33 34 33 34 34 10 35 36 35 36 36 17 37 38 37 38 38 39 40 41 40 41 41 17 23 23 16 42 43 42 43 43 8 44 45 44 45 45 22 46 47 46 47 47 8 24 24 48 49 50 49 50 50 25 51 52 51 52 52 25 53 53 54 55 56 55 56 56 22 23 23 109.8777 100.544 107.4852 111.999 117.8881 108.4359 110.1762 113.829 104.1114 106.6175 118.8639 105.5723 107.1387 109.0098 111.0288 109.0988 110.1094 109.6693 107.9031 113.8038 111.712 105.4183 112.9923 105.4386 106.7019 103.4124 111.5773 111.2506 110.3604 111.7297 108.4878 111.1474 110.1345 111.6354 108.2971 108.4321 107.0455 104.084 112.4464 110.4393 111.6679 111.2147 107.0603 108.7966 108.5418 111.7814 109.8108 108.0656 109.8263 113.0963 110.118 109.6846 109.2428 108.0609 106.3993 107.7828 109.7972 108.798 111.903 111.4197 107.1059 111.4028 110.2353 109.2253 109.3608 109.4831 107.0302 111.828 110.7095 112.0102 107.1989 107.7898 107.0535 117.0856 122.6614 120.2185 112.6571 108.0997 110.7452 108.647 109.9379 106.5263 112.957 110.1851 103.4277 111.2988 110.3666 108.2405 114.0264 108.3891 109.609 108.467 109.1441 106.9612 121.8506 119.2137 118.9357 112.0715 110.8956 110.7241 107.9228 107.3681 107.6728 111.5836 111.5499 110.5602 108.7452 107.6356 106.5585 124.1394 120.3084 115.491 110.7345 112.1372 109.0175 106.7605 107.9789 110.1175 122.1459 121.8231 115.9749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 57 57 57 8 8 8 9 9 9 15 15 15 5 5 5 9 9 9 15 15 15 5 5 5 8 8 8 15 15 15 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 26 26 26 4 4 4 6 6 6 26 26 26 5 5 5 14 14 14 27 27 27 5 5 5 7 7 7 27 27 27 6 6 6 12 12 12 28 28 28 6 6 6 11 11 11 28 28 28 4 4 4 18 18 18 20 20 20 4 4 4 13 13 13 20 20 20 4 4 13 13 18 18 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 7 7 19 19 21 21 7 7 7 16 16 16 21 21 21 7 7 7 16 16 16 19 19 19 6 6 6 37 37 37 38 38 38 11 11 11 23 23 23 11 11 17 17 11 11 11 46 46 46 47 47 47 2 2 2 8 8 8 19 19 51 51 52 52 16 16 53 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 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 18 18 18 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 8 44 45 6 10 26 6 10 26 6 10 26 13 18 20 13 18 20 13 18 20 12 29 30 12 29 30 12 29 30 39 40 41 39 40 41 39 40 41 7 14 27 7 14 27 7 14 27 13 31 32 13 31 32 13 31 32 11 12 28 11 12 28 11 12 28 17 37 38 17 37 38 17 37 38 16 19 21 16 19 21 16 19 21 9 33 34 9 33 34 9 33 34 10 35 36 10 35 36 10 35 36 1 44 45 1 44 45 1 44 45 2 24 2 24 2 24 7 33 34 7 33 34 7 33 34 8 35 36 8 35 36 8 35 36 17 23 17 23 17 23 22 46 47 22 46 47 22 46 47 48 49 50 48 49 50 48 49 50 16 42 43 16 42 43 16 42 43 14 42 43 14 42 43 25 53 25 53 25 51 52 25 51 52 25 51 52 54 55 56 54 55 56 3 23 3 23 3 23 3 22 3 -55.7486 69.4221 -175.0703 176.0858 45.1535 -67.9333 -60.0337 169.034 55.9472 61.1163 -69.8159 177.0973 -35.4234 83.1928 -155.497 -151.8007 -33.1846 88.1256 82.2018 -159.1821 -37.8719 56.5191 -63.5037 177.7262 169.0866 49.0638 -69.7062 -65.7683 174.2089 55.4388 65.8223 -174.7085 -55.3027 -44.22 75.2492 -165.345 -174.5941 -55.1249 64.2809 57.9528 179.422 -61.7853 -178.8323 -57.3631 61.4297 -58.6388 62.8304 -178.3768 -37.127 -158.1592 82.3216 -165.024 73.9438 -45.5753 75.5855 -45.4467 -164.9659 178.256 -52.3106 63.2016 56.2292 -174.3374 -58.8252 -62.3599 67.0736 -177.4143 -176.6451 61.7554 -55.5756 -55.8223 -177.4219 65.2471 63.8449 -57.7546 -175.0856 -50.2889 -169.7458 68.9708 -179.0747 61.4684 -59.815 64.7535 -54.7034 -175.9868 52.7813 -69.7517 173.4802 -177.3615 60.1055 -56.6627 -61.9427 175.5243 58.7562 13.7687 -108.3595 134.7196 -105.6876 132.1842 15.2634 133.5144 11.3862 -105.5346 -168.9185 66.5162 -53.688 -54.536 -179.1014 60.6944 68.1798 -56.3855 -176.5897 103.9438 -76.0426 -11.0748 168.9388 -132.9573 47.0563 -55.4457 67.5735 -177.0626 65.6616 -171.3192 -55.9554 -178.5125 -55.4933 59.8706 13.8333 134.6513 -105.4633 135.3845 -103.7976 16.0879 -105.0872 15.7307 135.6162 47.464 -134.6699 166.1268 -16.0072 -74.0911 103.775 164.0919 43.1835 -73.2261 45.2722 -75.6362 167.9541 -73.4304 165.6613 49.2516 -55.8994 64.7811 -175.7548 63.7913 -175.5282 -56.0641 -176.4364 -55.7559 63.7082 52.7436 -67.3191 176.3337 174.8498 54.7871 -61.5601 -68.1752 171.7622 55.4149 -50.132 69.6146 -174.1689 131.947 -108.3064 7.9101 -4.7034 178.2729 173.0979 -3.9258 -54.6074 -176.4639 65.1516 66.2575 -55.599 -173.9834 -177.543 60.6004 -57.784 103.8283 -137.0357 -14.8293 -76.185 42.951 165.1575 -150.0062 32.6737 -26.544 156.1359 88.5233 -88.7968 178.7873 -3.8832 -4.0592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.2335999999998 AuxInfo=1/0/N:24,21,15,17,14,22,12,10,19,9,13,23,18,20,16,25,6,7,5,11,4,8,1,2,3/CRV:12.3,14.3,15.3,16.3,24.1,25.1/rA:57OO1O1CCCCCCCCCCCCC3CCCC3CCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s5;s7;s7s9;s8s10;s6;s4;s11;s14s16;s1s8;s11;s2s8;s11;s19;s16;s20;s3s22s23;s5;s6;s7;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s23;s24;s24;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5614339 0.1112878 0.1059538 -9.95125 -9.92757 -9.92684 -9.92357 -9.91863 -9.91173 -9.90706 -9.90642 -9.90412 -9.90409 -9.90346 -9.90188 -9.90093 -9.90046 -9.89620 -9.89614 -9.89511 -9.88945 -9.88927 -9.88219 -0.99138 -0.96464 -0.94714 -0.81010 -0.79201 -0.74366 -0.73384 -0.71001 -0.70167 -0.68636 -0.66820 -0.66665 -0.64428 -0.63237 -0.61161 -0.59532 -0.57905 -0.56436 -0.54111 -0.53972 -0.51832 -0.49881 -0.48985 -0.47361 -0.45928 -0.45385 -0.44790 -0.43901 -0.43378 -0.43133 -0.42870 -0.41107 -0.40668 -0.39838 -0.39624 -0.38979 -0.38714 -0.38031 -0.37550 -0.37348 -0.36892 -0.36795 -0.35895 -0.35556 -0.35381 -0.34884 -0.34832 -0.34078 -0.33701 -0.33037 -0.32377 -0.31784 -0.31498 -0.31326 -0.30848 -0.30551 -0.29595 -0.29538 -0.28780 -0.28615 -0.28155 -0.27359 -0.26594 -0.25705 -0.24883 -0.23224 -0.22568 -0.20689 -0.18688 -0.07784 -0.06734 0.02311 0.03211 0.05375 0.05731 0.06872 0.07264 0.07700 0.08175 0.08846 0.09058 0.09460 0.10389 0.10663 0.10935 0.11166 0.11401 0.11644 0.11994 0.12438 0.12693 0.12898 0.13437 0.13478 0.13809 0.14400 0.14861 0.15154 0.15544 0.15682 0.16086 0.16812 0.16992 0.17336 0.17895 0.18334 0.18560 0.19246 0.19374 0.19607 0.19938 0.20317 0.20905 0.21144 0.21339 0.21960 0.22452 0.22859 0.23506 0.24095 0.24372 0.24546 0.24768 0.25203 0.25818 0.26639 0.27178 0.27664 0.27962 0.29004 0.29615 0.30045 0.30228 0.30970 0.31744 0.32581 0.33119 0.33533 0.33787 0.34537 0.34785 0.35336 0.36159 0.36217 0.37150 0.37543 0.38132 0.38752 0.39522 0.40150 0.40331 0.40493 0.41191 0.42454 0.42668 0.42942 0.43248 0.44379 0.44472 0.45339 0.45884 0.46372 0.46962 0.47038 0.48111 0.48612 0.49276 0.49978 0.50897 0.51266 0.52424 0.53247 0.53496 0.54174 0.55748 0.55875 0.56915 0.57874 0.58461 0.59261 0.59759 0.59879 0.60568 0.61585 0.62174 0.62873 0.64075 0.65268 0.66689 0.67466 0.68588 0.70369 0.71124 0.73051 0.75935 0.77759 0.79291 0.79809 0.81791 0.82562 0.83929 0.84942 0.86202 0.88129 0.88642 0.89039 0.90062 0.90799 0.91433 0.93774 0.94138 0.95554 0.95990 0.96117 0.96759 0.98078 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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 -2.2451 -2.0341 1.8203 3.5344 -208.3456 -143.1947 -159.0338 9.3235 12.5739 2.2745 -38.1542 26.9967 11.1575 9.3235 12.5739 2.2745 -238.3749 14.7651 8.1577 9.2940 -38.9535 41.5367 38.0546 -1.5347 -2.2315 -10.4665 -13606.2053 -1763.9991 -1155.3631 203.7613 638.9352 18.4105 6.1585 -173.4696 34.2816 -1948.9635 -2231.1296 -473.3222 37.6382 -43.8223 19.7658 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2335999999998 AuxInfo=1/0/N:24,21,15,17,14,22,12,10,19,9,13,23,18,20,16,25,6,7,5,11,4,8,1,2,3/CRV:12.3,14.3,15.3,16.3,24.1,25.1/rA:57OO1O1CCCCCCCCCCCCC3CCCC3CCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s5;s7;s7s9;s8s10;s6;s4;s11;s14s16;s1s8;s11;s2s8;s11;s19;s16;s20;s3s22s23;s5;s6;s7;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s23;s24;s24;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5381723 0.1078327 0.1036969 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= 296 296 297 297 297 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 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= 23005 NPrTT= 115102 LenC2= 20060 LenP2D= 62839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 7.49D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 295 297 297 298 299 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1081.16078867725 -1081.36860366716 -0.207814989906 -1081.61166462121 -0.243060954046 -1079.31626530767 2.295399313536 -1081.40934702334 -2.093081715666 -1081.71111230255 -0.301765279215 -1081.73429868419 -0.023186381638 -1081.73826122130 -0.003962537108 -1081.73850717350 -0.000245952209 -1081.73850924444 -0.000002070934 -1081.73865185091 -0.000142606475 -1081.73866601840 -0.000014167482 -1081.73866265237 0.000003366023 -1081.73866665217 -0.000003999793 -1081.73866674976 -0.000000097591 -1081.73866675381 -0.000000004053 -1081.73866675394 -0.000000000128 -1081.73866675405 -0.000000000108 -1081.73866675402 0.000000000029 -1081.73866675 19 1.077315131026e+03 -7.347401211324e+03 2.773526393801e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 939524096 MDV= 939321427 LenX= 939321427 LenY= 939222390 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. -8.83303915e-01 -8.00282686e-01 7.16171002e-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 8 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 -0.013172813 0.012996839 -0.015297009 -0.052621828 0.033056173 0.044729161 0.075617037 0.009108446 -0.030937860 0.000588753 -0.003916880 -0.008707506 -0.001442366 -0.001424907 0.003787606 -0.001262394 0.002081154 -0.007492124 -0.000394223 0.001874628 0.003460083 0.002064271 0.007471280 0.000437335 -0.001608578 -0.004488969 -0.000917622 0.004127458 0.005727877 -0.000895896 0.003443898 -0.003784060 -0.010120356 0.002244998 -0.007931996 -0.000149205 -0.009510053 0.008298822 0.001591276 -0.005816580 0.004964292 0.004122088 0.004555650 0.007226928 0.005526545 -0.017321740 0.001566532 0.005476175 0.004532662 0.011947094 0.002725470 0.010680776 -0.003167690 -0.005764091 -0.003835960 -0.004576569 0.000507084 0.042692195 -0.024729328 -0.039310318 -0.000516975 -0.001853050 0.006610760 0.001373088 -0.011929665 0.000535975 0.022429542 -0.001715054 -0.009917217 0.000586927 -0.018387185 0.004413716 -0.060952817 -0.008822933 0.026019300 0.000409401 -0.002046499 0.005566319 0.000533211 0.003477213 -0.006059597 -0.000634024 0.000863584 0.003867238 0.000477451 0.001918776 -0.001458615 0.005677116 -0.000806406 0.000130177 0.000719990 0.001975952 -0.000761394 0.001448175 -0.000865208 0.002973498 -0.000570788 0.000338872 -0.001778664 -0.001004619 0.000599080 -0.000192539 0.000493906 -0.001952079 -0.001797614 0.000606351 -0.002194892 0.000419977 0.000187926 -0.000158217 0.001063112 0.000116271 -0.002489789 -0.001439718 -0.002804182 0.002901473 0.001399939 -0.003121832 -0.006612935 0.000419570 0.001329733 -0.001970462 0.003051567 -0.003248105 -0.000570509 -0.000245619 0.001529153 -0.003699460 0.000369935 0.005142543 -0.004330635 0.001411643 0.000762584 -0.005495718 0.004387797 0.000013964 0.001911261 0.000155450 0.000454612 0.000717540 0.000914018 -0.001796758 0.003326751 0.003869014 -0.001867672 -0.005583194 0.000896818 0.004486476 0.000734595 0.001591120 0.000840157 0.003725851 0.000117941 -0.000878690 0.001649040 0.000843574 -0.000132832 0.005104871 0.000187982 -0.002254052 -0.000151493 -0.005709977 -0.002023273 0.000486512 -0.002447957 -0.002298043 0.001932311 0.002194054 -0.009075079 -0.002327964 0.005627580 0.075617037 0.012108329 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1081.75705057586 -1081.75709328594 -0.000042710080 -1081.75709453083 -0.000001244896 -1081.75709365563 0.000000875204 -1081.75727294462 -0.000179288992 -1081.75728146880 -0.000008524177 -1081.75727853938 0.000002929423 -1081.75728196529 -0.000003425915 -1081.75728208666 -0.000000121368 -1081.75728209347 -0.000000006816 -1081.75728209369 -0.000000000211 -1081.75728209385 -0.000000000161 -1081.75728209375 0.000000000091 -1081.75728209 13 1.076162701749e+03 -7.283373881275e+03 2.742208598026e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 939524096 MDV= 939321427 LenX= 939321427 LenY= 939222390 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.769701 -18.765928 -18.740444 -9.999128 -9.976302 -9.954671 -9.934271 -9.934085 -9.930935 -9.928298 -9.915691 -9.912362 -9.911179 -9.910526 -9.908526 -9.907157 -9.906117 -9.905061 -9.904711 -9.903965 -9.902268 -9.900084 -9.893819 -9.891687 -9.886745 -0.961835 -0.935904 -0.932167 -0.804370 -0.786196 -0.740773 -0.730710 -0.706622 -0.700055 -0.684810 -0.666210 -0.665503 -0.643364 -0.630067 -0.611976 -0.592391 -0.580096 -0.563363 -0.541343 -0.540305 -0.519281 -0.499176 -0.490000 -0.469123 -0.454725 -0.451940 -0.443678 -0.434891 -0.432001 -0.427901 -0.425799 -0.411448 -0.403777 -0.397729 -0.394760 -0.389906 -0.383677 -0.376874 -0.373061 -0.372773 -0.369085 -0.364732 -0.357575 -0.353279 -0.351662 -0.347900 -0.347152 -0.341586 -0.334444 -0.324449 -0.322623 -0.320301 -0.312495 -0.311899 -0.309116 -0.305223 -0.296543 -0.295554 -0.287705 -0.285955 -0.283937 -0.276095 -0.269167 -0.261968 -0.252634 -0.230543 -0.227988 -0.208028 -0.187672 -0.087402 -0.079342 0.015440 0.022269 0.049978 0.056746 0.067294 0.069652 0.074602 0.081538 0.086916 0.088949 0.094831 0.101044 0.103247 0.104440 0.107410 0.110829 0.111812 0.115892 0.120270 0.121727 0.127427 0.129954 0.131516 0.132569 0.140318 0.142478 0.145857 0.150750 0.153596 0.157277 0.164364 0.166374 0.169216 0.171725 0.176119 0.177344 0.186716 0.189291 0.191269 0.193819 0.199685 0.202450 0.208782 0.210064 0.214031 0.217851 0.220094 0.226441 0.230989 0.232562 0.236175 0.240446 0.245951 0.250776 0.258442 0.263699 0.268871 0.273083 0.282926 0.288433 0.293183 0.295772 0.300212 0.306120 0.312966 0.323867 0.325111 0.327036 0.335908 0.336419 0.345905 0.348574 0.354169 0.358888 0.364466 0.367364 0.374084 0.383093 0.386535 0.391562 0.396089 0.402932 0.413228 0.418078 0.420826 0.424938 0.429556 0.434805 0.437363 0.450498 0.453615 0.459277 0.465595 0.467577 0.474395 0.480472 0.488826 0.494977 0.502758 0.515416 0.520969 0.521999 0.532817 0.537752 0.544693 0.552593 0.559707 0.569286 0.574626 0.583457 0.590356 0.604251 0.609957 0.616208 0.627279 0.641484 0.649329 0.656529 0.663663 0.676134 0.691941 0.707993 0.728922 0.752186 0.782534 0.784180 0.796990 0.812443 0.816877 0.828481 0.842408 0.855861 0.872337 0.876130 0.886109 0.890949 0.901507 0.915983 0.926539 0.934483 0.944836 0.950055 0.954404 0.961524 0.969221 0.995463 0.995587 1.012409 1.012884 1.023603 1.035127 1.040640 1.054664 1.057397 1.075390 1.082602 1.085683 1.103331 1.107314 1.119618 1.126136 1.135486 1.150145 1.151809 1.158097 1.171629 1.182390 1.192151 1.195023 1.209753 1.230331 1.237290 1.259296 1.265653 1.275502 1.281017 1.295446 1.310663 1.330678 1.335501 1.350955 1.364485 1.397561 1.415300 1.438108 1.467369 1.490706 1.552103 1.625321 1.635503 1.706845 1.730883 1.735166 22.373065 22.439329 22.513183 22.549875 22.565567 22.592784 22.600672 22.610238 22.611455 22.627595 22.639233 22.659221 22.671853 22.679817 22.684393 22.698922 22.710263 22.724879 22.745600 22.753123 22.767593 22.787870 41.505826 41.549882 41.567059 29.118377 29.116541 29.117290 15.955755 15.956551 15.958383 15.955369 15.957880 15.959063 15.957076 15.957789 15.954223 15.955903 15.956729 15.956416 15.956219 15.956883 15.956416 15.956829 15.952734 15.955230 15.955725 15.957097 15.955146 15.956641 2.619659 2.544981 2.620921 1.293649 1.364651 1.428670 1.362939 1.408288 1.533154 1.459131 1.459056 1.493825 1.491424 1.358445 1.479243 1.528794 1.402923 1.341008 1.438763 1.441999 1.379578 1.245596 1.356338 1.664799 1.164310 1.152207 1.132915 1.152221 1.152222 1.067081 1.145441 1.066663 1.121125 1.272211 1.162193 1.396289 1.323660 1.218090 1.278517 1.216128 1.208446 1.195257 1.403954 1.260957 1.299241 1.257405 1.354515 1.290801 1.461489 1.283707 1.633092 1.370362 1.310547 1.520386 1.494679 1.464805 1.420297 1.314016 1.515754 1.345049 1.399719 1.187321 1.574026 1.589415 1.501974 1.705394 1.968195 2.290760 2.328412 1.815501 2.060766 1.639608 1.424972 1.260497 1.147888 1.219961 1.125915 1.120156 1.107165 1.204251 1.105932 1.047615 1.282311 1.254824 1.186688 1.070037 1.284315 1.197311 1.116462 1.504755 1.301006 1.249970 1.257220 1.242189 1.144572 1.250934 1.301776 1.385906 1.441882 1.172781 1.214355 1.132340 1.259062 1.387753 1.475423 1.401180 1.352568 1.294157 1.306303 1.245204 1.425515 1.499259 1.320908 1.429543 1.498572 1.449508 1.451360 1.348040 1.513996 1.544782 1.594462 1.472508 1.493251 1.284495 1.503822 1.570877 1.664198 1.639589 1.602161 1.857087 1.501906 1.646118 1.458496 1.658257 1.551552 1.640028 1.578344 1.735925 1.731567 2.118797 1.822963 1.927052 1.855490 1.947360 2.113300 2.268837 1.882809 2.015053 1.990871 2.376306 2.112606 2.201382 2.231830 2.291302 2.150727 2.266644 2.108431 2.103391 1.919489 2.121495 2.097544 2.405928 1.951747 2.241242 2.416759 2.088475 2.186732 1.898000 2.176267 2.276861 2.137921 2.311152 2.208884 2.306303 2.124527 2.357407 2.428955 2.023862 2.400002 2.202621 2.008929 2.111312 2.139205 1.978571 2.209554 2.200743 1.956169 1.932701 2.151298 2.086000 2.224085 2.342936 2.103663 2.111953 2.358018 2.487545 2.270672 2.441489 2.306526 2.754779 2.463826 2.498704 2.344159 2.755759 2.639639 2.666247 2.692918 2.881668 2.882084 2.826337 2.951621 2.888411 2.994305 2.978704 2.993428 2.950211 2.854009 2.705126 2.984975 2.959048 3.013858 2.945589 2.968472 2.757042 2.816207 2.891053 2.745599 2.779043 2.774264 2.919434 2.752891 2.706503 2.713836 2.735852 2.843567 2.759834 2.761904 2.760270 2.786817 2.710651 2.855737 2.740708 2.854463 2.768386 2.791067 2.766430 2.899808 2.908196 2.841491 2.842525 2.871124 2.925714 2.896440 2.937356 3.030030 2.894070 3.074659 3.287974 3.274051 3.692427 3.442111 5.131870 4.930343 4.693148 57.417764 57.413535 57.412098 57.410589 57.404165 57.407248 57.397092 57.409758 57.405208 57.390502 57.395898 57.400055 57.381374 57.396638 57.396667 57.398955 57.381414 57.397763 57.395611 57.399918 57.395195 57.406689 105.847302 105.842439 105.842927 1.076162701749D+03 PT16401.800S 2017-10-19T20:53:17.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 1.13229 0.85951 0.94390 0.89215 0.97806 1.27226 1.21306 0.19470 0.47604 0.45162 1.13245 0.85919 0.97428 0.84325 1.08616 1.30099 1.01815 0.27868 0.37664 0.28538 1.13244 0.85922 0.97350 0.83948 1.07513 1.35619 0.97370 0.22106 0.43995 0.32195 1.17437 0.81379 0.71723 0.55648 0.83493 0.87589 0.86051 -0.06686 -0.00788 -0.11283 1.17433 0.81387 0.71670 0.61684 0.87290 0.85256 0.89202 0.05946 0.02856 0.13627 1.17428 0.81389 0.71627 0.61299 0.87126 0.86472 0.89444 0.04381 0.03878 0.09237 1.17434 0.81392 0.71715 0.61574 0.85357 0.86652 0.88963 -0.01152 0.04306 0.16452 1.17433 0.81371 0.71962 0.58006 0.86418 0.87470 0.86073 0.00516 -0.00975 -0.07613 1.17426 0.81401 0.71659 0.68512 0.87248 0.89032 0.90761 0.11409 0.14399 0.22414 1.17425 0.81416 0.71988 0.64229 0.85762 0.89898 0.91795 0.09354 0.18270 0.27236 1.17431 0.81372 0.71521 0.61645 0.87240 0.86104 0.86056 0.01277 -0.07028 -0.10135 1.17423 0.81406 0.71546 0.68197 0.86739 0.88993 0.91767 0.09311 0.18317 0.20676 1.17424 0.81413 0.71378 0.66864 0.88815 0.84025 0.94650 0.14382 0.08879 0.25201 1.17426 0.81413 0.72012 0.66006 0.86644 0.89709 0.90917 0.06761 0.17673 0.22195 1.17417 0.81416 0.71893 0.74831 0.93355 0.92808 0.87625 0.24952 0.26853 0.15487 1.17447 0.81372 0.76175 0.36473 0.92621 0.90300 0.72333 -0.14948 -0.23579 0.13548 1.17421 0.81410 0.71827 0.69713 0.89356 0.88966 0.91085 0.16632 0.15740 0.23584 1.17437 0.81408 0.73916 0.66948 0.79913 0.91885 0.88292 0.14273 0.20792 0.12150 1.17427 0.81414 0.71971 0.65608 0.86848 0.89649 0.90361 0.06376 0.19220 0.21578 1.17459 0.81362 0.79242 0.35961 0.81190 0.92270 0.74192 0.10780 0.05927 0.13086 1.17419 0.81417 0.72150 0.73066 0.93339 0.92750 0.86883 0.26538 0.24738 0.15094 1.17422 0.81409 0.72190 0.66319 0.88182 0.89191 0.92358 0.10189 0.16450 0.24012 1.17433 0.81388 0.74441 0.62534 0.92285 0.92069 0.80349 0.14350 0.23467 0.24412 1.17416 0.81418 0.72513 0.71705 0.93820 0.88222 0.93651 0.22648 0.15448 0.25572 1.17456 0.81384 0.79390 0.32318 0.85285 0.93944 0.70784 0.05487 0.03811 0.13790 0.51449 0.25807 0.51633 0.25477 0.51267 0.26053 0.51751 0.25470 0.51895 0.28439 0.51810 0.25867 0.51804 0.25043 0.51747 0.25575 0.51718 0.25341 0.50924 0.22779 0.51092 0.24058 0.51624 0.25131 0.51423 0.26182 0.51464 0.22614 0.51717 0.24802 0.51782 0.24722 0.50942 0.26263 0.51220 0.25084 0.52176 0.25980 0.51581 0.25534 0.51387 0.26395 0.51622 0.26658 0.51654 0.26021 0.51598 0.25265 0.51474 0.24379 0.50778 0.24826 0.50881 0.25697 0.51439 0.22252 0.50589 0.24688 0.51263 0.23704 0.50575 0.23360 0.49338 0.15997 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 O 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 -0.413584 -0.155170 -0.192627 0.354374 -0.163501 -0.122807 -0.126922 0.193390 -0.542605 -0.573731 0.245178 -0.543772 -0.530318 -0.507563 -0.866372 0.582586 -0.657333 -0.470120 -0.504526 0.085299 -0.833952 -0.577230 -0.627270 -0.824133 0.163505 0.227434 0.228903 0.226804 0.227793 0.196652 0.223229 0.231530 0.226783 0.229407 0.262967 0.248507 0.232456 0.223945 0.259223 0.234806 0.234964 0.227953 0.236958 0.218440 0.228847 0.222185 0.217195 0.223252 0.231371 0.241467 0.243961 0.234221 0.263092 0.247228 0.250327 0.260653 0.346651 0.00000 -9.95467 -9.93427 -9.93408 -9.93093 -9.92830 -9.91569 -9.91236 -9.91118 -9.91053 -9.90853 -9.90716 -9.90612 -9.90506 -9.90471 -9.90397 -9.90227 -9.90008 -9.89382 -9.89169 -9.88675 -0.96183 -0.93590 -0.93217 -0.80437 -0.78620 -0.74077 -0.73071 -0.70662 -0.70006 -0.68481 -0.66621 -0.66550 -0.64336 -0.63007 -0.61198 -0.59239 -0.58010 -0.56336 -0.54134 -0.54030 -0.51928 -0.49918 -0.49000 -0.46912 -0.45472 -0.45194 -0.44368 -0.43489 -0.43200 -0.42790 -0.42580 -0.41145 -0.40378 -0.39773 -0.39476 -0.38991 -0.38368 -0.37687 -0.37306 -0.37277 -0.36908 -0.36473 -0.35758 -0.35328 -0.35166 -0.34790 -0.34715 -0.34159 -0.33444 -0.32445 -0.32262 -0.32030 -0.31250 -0.31190 -0.30912 -0.30522 -0.29654 -0.29555 -0.28771 -0.28596 -0.28394 -0.27610 -0.26917 -0.26197 -0.25263 -0.23054 -0.22799 -0.20803 -0.18767 -0.08740 -0.07934 0.01544 0.02227 0.04998 0.05675 0.06729 0.06965 0.07460 0.08154 0.08692 0.08895 0.09483 0.10104 0.10325 0.10444 0.10741 0.11083 0.11181 0.11589 0.12027 0.12173 0.12743 0.12995 0.13152 0.13257 0.14032 0.14248 0.14586 0.15075 0.15360 0.15728 0.16436 0.16637 0.16922 0.17173 0.17612 0.17734 0.18672 0.18929 0.19127 0.19382 0.19968 0.20245 0.20878 0.21006 0.21403 0.21785 0.22009 0.22644 0.23099 0.23256 0.23617 0.24045 0.24595 0.25078 0.25844 0.26370 0.26887 0.27308 0.28293 0.28843 0.29318 0.29577 0.30021 0.30612 0.31297 0.32387 0.32511 0.32704 0.33591 0.33642 0.34591 0.34857 0.35417 0.35889 0.36447 0.36736 0.37408 0.38309 0.38654 0.39156 0.39609 0.40293 0.41323 0.41808 0.42083 0.42494 0.42956 0.43480 0.43736 0.45050 0.45361 0.45928 0.46559 0.46758 0.47440 0.48047 0.48883 0.49498 0.50276 0.51542 0.52097 0.52200 0.53282 0.53775 0.54469 0.55259 0.55971 0.56929 0.57463 0.58346 0.59036 0.60425 0.60996 0.61621 0.62728 0.64148 0.64933 0.65653 0.66366 0.67613 0.69194 0.70799 0.72892 0.75219 0.78253 0.78418 0.79699 0.81244 0.81688 0.82848 0.84241 0.85586 0.87234 0.87613 0.88611 0.89095 0.90151 0.91598 0.92654 0.93448 0.94484 0.95005 0.95440 0.96152 0.96922 0.99546 0.99559 1.01241 1.01288 1.02360 1.03513 1.04064 1.05466 1.05740 1.07539 1.08260 1.08568 1.10333 1.10731 1.11962 1.12614 1.13549 1.15015 1.15181 1.15810 1.17163 1.18239 1.19215 1.19502 1.20975 1.23033 1.23729 1.25930 1.26565 1.27550 1.28102 1.29545 1.31066 1.33068 1.33550 1.35096 1.36448 1.39756 1.41530 1.43811 1.46737 1.49071 1.55210 1.62532 1.63550 1.70684 1.73088 1.73517 22.37306 22.43933 22.51318 22.54988 22.56557 22.59278 22.60067 22.61024 22.61146 22.62760 22.63923 22.65922 22.67185 22.67982 22.68439 22.69892 22.71026 22.72488 22.74560 22.75312 22.76759 22.78787 41.50583 41.54988 41.56706 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 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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 1.13236 0.85944 0.94781 0.90763 0.95734 1.26294 1.21259 0.19759 0.47921 0.46662 1.13255 0.85912 0.97688 0.87135 1.08436 1.27642 1.00368 0.31586 0.39231 0.28379 1.13255 0.85914 0.97679 0.86734 1.04136 1.34883 0.96997 0.25210 0.45537 0.33147 1.17443 0.81380 0.71686 0.58385 0.81979 0.87094 0.85442 -0.06099 -0.01492 -0.09681 1.17434 0.81388 0.71756 0.61613 0.86685 0.85151 0.89455 0.04678 0.02588 0.12485 1.17430 0.81390 0.71640 0.61636 0.86471 0.85988 0.89787 0.03596 0.03227 0.13231 1.17437 0.81393 0.71696 0.62947 0.84425 0.86236 0.89249 -0.01562 0.04235 0.13338 1.17441 0.81374 0.71935 0.59390 0.84672 0.86967 0.85141 -0.00398 -0.00894 -0.06657 1.17428 0.81404 0.71693 0.69107 0.86477 0.88930 0.90497 0.11760 0.15189 0.21259 1.17428 0.81416 0.71956 0.65223 0.85141 0.89586 0.91497 0.09662 0.19283 0.26021 1.17436 0.81374 0.71389 0.63697 0.86184 0.85584 0.85314 0.01486 -0.07176 -0.08320 1.17426 0.81408 0.71619 0.68283 0.86018 0.88850 0.91643 0.09526 0.18049 0.21224 1.17426 0.81414 0.71537 0.67499 0.88824 0.83223 0.94536 0.14983 0.08651 0.23264 1.17428 0.81414 0.72065 0.65877 0.85681 0.89464 0.90982 0.06344 0.17088 0.22219 1.17421 0.81420 0.71884 0.74805 0.92848 0.92322 0.86835 0.24744 0.26141 0.15680 1.17453 0.81376 0.76105 0.40719 0.89594 0.89828 0.72937 -0.10961 -0.22253 0.11199 1.17423 0.81411 0.71864 0.70272 0.88563 0.88695 0.91199 0.15956 0.15562 0.23228 1.17441 0.81409 0.73714 0.68875 0.79114 0.92464 0.86634 0.14757 0.21767 0.12085 1.17429 0.81415 0.71989 0.66218 0.86118 0.89448 0.90517 0.06920 0.18447 0.20737 1.17471 0.81366 0.79153 0.40818 0.79390 0.88969 0.74030 0.11065 0.05780 0.12246 1.17423 0.81420 0.72074 0.73718 0.92746 0.92180 0.85893 0.25767 0.24784 0.15147 1.17424 0.81411 0.72210 0.66674 0.87429 0.88809 0.92490 0.10194 0.16249 0.23384 1.17438 0.81392 0.74536 0.63002 0.89887 0.91994 0.80528 0.14609 0.21260 0.23883 1.17420 0.81422 0.72456 0.72688 0.93264 0.87192 0.93158 0.23576 0.15459 0.23508 1.17464 0.81389 0.79257 0.35064 0.82870 0.92775 0.70215 0.05440 0.03380 0.14356 0.51748 0.26804 0.51799 0.24918 0.51386 0.28375 0.51623 0.26543 0.51667 0.28209 0.51656 0.25998 0.51582 0.25962 0.51723 0.25916 0.51717 0.25513 0.50966 0.22751 0.51195 0.23873 0.51606 0.25299 0.51333 0.26923 0.51168 0.22993 0.51216 0.26548 0.51524 0.25254 0.50950 0.26794 0.51376 0.24979 0.51945 0.26082 0.51797 0.24673 0.51346 0.26826 0.51580 0.27077 0.51295 0.26498 0.51216 0.25994 0.51154 0.25251 0.50866 0.24554 0.50810 0.26032 0.51110 0.23287 0.50411 0.25676 0.50855 0.24257 0.50507 0.23214 0.48931 0.17000 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 O 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 -0.423529 -0.196320 -0.234915 0.338640 -0.132347 -0.143961 -0.093944 0.210286 -0.537461 -0.572126 0.230303 -0.540453 -0.513570 -0.485618 -0.840987 0.540022 -0.641733 -0.482602 -0.492380 0.097125 -0.811525 -0.562747 -0.585297 -0.801426 0.177903 0.214476 0.232829 0.202390 0.218340 0.201244 0.223456 0.224559 0.223614 0.227700 0.262829 0.249317 0.230952 0.217441 0.258388 0.222355 0.232224 0.222560 0.236447 0.219736 0.235300 0.218282 0.213423 0.222068 0.227894 0.235947 0.245804 0.231577 0.256037 0.239128 0.248878 0.262784 0.340682 0.00000 -9.77318099e-01 -8.81900307e-01 7.82810059e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4841 -2.2416 1.9897 3.8928 -209.7067 -142.7215 -161.4037 9.5801 17.1084 2.8063 -38.4294 28.5558 9.8736 9.5801 17.1084 2.8063 -264.5633 14.6890 16.0784 9.4723 -51.7299 53.2620 32.1736 -1.6625 -2.0119 -11.7669 -13995.5997 -1757.1562 -1270.1509 185.9237 889.0137 -10.2591 -5.8520 -103.5055 24.6268 -1994.8795 -2360.6114 -489.2556 42.9427 -28.1618 10.9391 0 -1081.7572821 6.691E-9 3.543E-5 -28.5713146,21.230542,7.3407725,7.1225999,12.7196428,2.0864325 C01 [X(C22H32O3)] -0.9773181 -0.8819003 0.7828101 @ -0.000013573 -0.000096183 -0.000036136 0.000081527 0.000001621 -0.000114360 -0.000011871 -0.000020641 0.000038346 -0.000023033 0.000008989 0.000000022 0.000016239 0.000025165 -0.000022066 0.000033982 -0.000011036 0.000063933 -0.000084907 0.000025937 -0.000089927 -0.000135577 -0.000116072 -0.000048752 -0.000002568 -0.000007998 0.000004442 -0.000023607 -0.000004705 0.000015310 0.000099330 0.000010951 0.000119588 0.000020790 0.000006999 0.000018746 -0.000001099 0.000005967 -0.000006746 -0.000041007 0.000009319 -0.000017453 0.000006296 -0.000028400 0.000020549 -0.000061868 0.000022218 0.000000651 0.000063046 -0.000040475 0.000020198 0.000030786 0.000072643 -0.000051014 -0.000018765 -0.000014321 0.000018003 -0.000005361 0.000101652 0.000166906 -0.000055456 -0.000000389 -0.000069898 -0.000025078 0.000034120 0.000042674 0.000016283 0.000026029 -0.000041826 0.000025023 0.000014693 -0.000040716 0.000033158 0.000021229 -0.000037975 0.000035289 0.000002281 0.000029929 0.000011017 -0.000008280 -0.000028449 0.000028112 -0.000009787 0.000016740 0.000001737 -0.000011153 -0.000006372 0.000007273 -0.000003084 0.000002805 -0.000012718 0.000009187 -0.000014717 0.000007569 0.000012176 -0.000011381 -0.000001787 -0.000002648 0.000020118 0.000006559 -0.000010866 0.000005787 -0.000007209 0.000001020 0.000019238 0.000014226 -0.000001120 0.000000394 -0.000003408 0.000005356 -0.000007232 0.000008650 -0.000000870 0.000004898 -0.000011470 0.000001585 -0.000007179 -0.000006960 -0.000003497 -0.000015271 0.000009075 0.000009570 -0.000011348 -0.000017356 0.000015702 -0.000009667 -0.000002829 0.000013054 0.000014042 -0.000004227 0.000014509 -0.000041995 -0.000029635 -0.000003530 0.000017373 0.000011145 -0.000019810 0.000001861 -0.000020290 -0.000004138 0.000003630 0.000002062 -0.000000667 0.000022284 -0.000009311 0.000000384 0.000017683 0.000014392 -0.000001840 0.000003148 0.000014706 -0.000004274 0.000006981 0.000010218 -0.000029963 -0.000003142 -0.000001771 -0.000002070 -0.000001667 -0.000009033 -0.000004766 0.000004294 -0.000001888 -0.000018915 0.000006034 0.000003384 -0.000008107 -0.000000320 0.000031788 0.000017253 0.000009000 312.2335999999998 AuxInfo=1/0/N:24,21,15,17,14,22,12,10,19,9,13,23,18,20,16,25,6,7,5,11,4,8,1,2,3/CRV:12.3,14.3,15.3,16.3,24.1,25.1/rA:57OO1O1CCCCCCCCCCCCC3CCCC3CCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s5;s7;s7s9;s8s10;s6;s4;s11;s14s16;s1s8;s11;s2s8;s11;s19;s16;s20;s3s22s23;s5;s6;s7;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s23;s24;s24;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000191788 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C22H32O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.2335999999998 0 1 AuxInfo=1/0/N:24,21,15,17,14,22,12,10,19,9,13,23,18,20,16,25,6,7,5,11,4,8,1,2,3/CRV:12.3,14.3,15.3,16.3,24.1,25.1/rA:57OO1O1CCCCCCCCCCCCC3CCCC3CCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s5;s7;s7s9;s8s10;s6;s4;s11;s14s16;s1s8;s11;s2s8;s11;s19;s16;s20;s3s22s23;s5;s6;s7;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s23;s24;s24;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20961.inp" -scrdir="/scratch/" chk=000191788-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 000191788 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 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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| 0.000164 0.000035 0.023370 0.006322 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.529596e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2383.2453270920 314 728 314 94 94 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 C22H32O3 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 0 312.2335999999998 AuxInfo=1/0/N:24,21,15,17,14,22,12,10,19,9,13,23,18,20,16,25,6,7,5,11,4,8,1,2,3/CRV:12.3,14.3,15.3,16.3,24.1,25.1/rA:57OO1O1CCCCCCCCCCCCC3CCCC3CCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s5;s7;s7s9;s8s10;s6;s4;s11;s14s16;s1s8;s11;s2s8;s11;s19;s16;s20;s3s22s23;s5;s6;s7;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s23;s24;s24;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5381723 0.1078327 0.1036969 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= 23005 NPrTT= 115102 LenC2= 20060 LenP2D= 62839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 7.49D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 295 296 297 298 299 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1081.19143768500 -1081.38654670364 -0.195109018643 -1081.54564646576 -0.159099762116 -1078.63822170217 2.907424763586 -1081.32214484634 -2.683923144167 -1081.65050167756 -0.328356831219 -1081.64340097371 0.007100703851 -1081.74184311090 -0.098442137190 -1081.75593348625 -0.014090375356 -1081.75693447381 -0.001000987556 -1081.75704724284 -0.000112769031 -1081.75706181218 -0.000014569344 -1081.75726120082 -0.000199388640 -1081.75727185099 -0.000010650162 -1081.75727034213 0.000001508858 -1081.75727210135 -0.000001759222 -1081.75727217203 -0.000000070683 -1081.75727217363 -0.000000001592 -1081.75727217401 -0.000000000381 -1081.75727217409 -0.000000000087 -1081.75727217407 0.000000000020 -1081.75727217 21 1.076162737520e+03 -7.283374002736e+03 2.742208665950e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318748 IEndB= 318748 NGot= 939524096 MDV= 939320899 LenX= 939320899 LenY= 939221862 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= 939523208 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= 2.07D-14 1.00D-09 XBig12= 4.24D+02 1.10D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 1.75D+02 3.00D+00. 171 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 3.09D-01 4.43D-02. 171 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 1.12D-04 7.26D-04. 83 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 9.64D-09 6.03D-06. 4 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 7.45D-13 1.08D-07. 1 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 2.09D-15 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 772 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.605 2.412 215.240 -18.881 -2.500 188.904 490.308 18.596 367.548 -69.942 -11.635 371.846 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14065.500S 2017-10-19T21:52:23.000+02:00 -18.76970 -18.76593 -18.74044 -9.99913 -9.97630 -9.95467 -9.93427 -9.93408 -9.93093 -9.92830 -9.91569 -9.91236 -9.91118 -9.91053 -9.90853 -9.90716 -9.90612 -9.90506 -9.90471 -9.90396 -9.90227 -9.90008 -9.89382 -9.89169 -9.88675 -0.96183 -0.93590 -0.93217 -0.80437 -0.78620 -0.74077 -0.73071 -0.70662 -0.70005 -0.68481 -0.66621 -0.66550 -0.64336 -0.63007 -0.61198 -0.59239 -0.58010 -0.56336 -0.54134 -0.54030 -0.51928 -0.49917 -0.49000 -0.46912 -0.45472 -0.45194 -0.44368 -0.43489 -0.43200 -0.42790 -0.42580 -0.41145 -0.40378 -0.39773 -0.39476 -0.38991 -0.38368 -0.37687 -0.37306 -0.37277 -0.36908 -0.36473 -0.35758 -0.35328 -0.35166 -0.34790 -0.34715 -0.34159 -0.33444 -0.32445 -0.32262 -0.32030 -0.31250 -0.31190 -0.30912 -0.30522 -0.29654 -0.29555 -0.28770 -0.28596 -0.28394 -0.27610 -0.26917 -0.26197 -0.25263 -0.23054 -0.22799 -0.20803 -0.18767 -0.08740 -0.07934 0.01544 0.02227 0.04998 0.05675 0.06729 0.06965 0.07460 0.08154 0.08692 0.08895 0.09483 0.10104 0.10325 0.10444 0.10741 0.11083 0.11181 0.11589 0.12027 0.12173 0.12743 0.12995 0.13152 0.13257 0.14032 0.14248 0.14586 0.15075 0.15360 0.15728 0.16436 0.16637 0.16922 0.17173 0.17612 0.17734 0.18672 0.18929 0.19127 0.19382 0.19968 0.20245 0.20878 0.21006 0.21403 0.21785 0.22009 0.22644 0.23099 0.23256 0.23617 0.24045 0.24595 0.25078 0.25844 0.26370 0.26887 0.27308 0.28293 0.28843 0.29318 0.29577 0.30021 0.30612 0.31297 0.32387 0.32511 0.32704 0.33591 0.33642 0.34591 0.34857 0.35417 0.35889 0.36446 0.36736 0.37408 0.38309 0.38654 0.39156 0.39609 0.40293 0.41323 0.41808 0.42083 0.42494 0.42956 0.43481 0.43736 0.45050 0.45362 0.45928 0.46560 0.46758 0.47440 0.48047 0.48883 0.49498 0.50276 0.51542 0.52097 0.52200 0.53282 0.53775 0.54469 0.55259 0.55971 0.56928 0.57463 0.58346 0.59036 0.60425 0.60996 0.61621 0.62728 0.64148 0.64933 0.65653 0.66366 0.67613 0.69194 0.70799 0.72893 0.75218 0.78254 0.78418 0.79699 0.81245 0.81688 0.82848 0.84241 0.85586 0.87234 0.87613 0.88611 0.89095 0.90151 0.91598 0.92654 0.93449 0.94484 0.95005 0.95440 0.96152 0.96922 0.99546 0.99559 1.01241 1.01288 1.02360 1.03513 1.04064 1.05467 1.05740 1.07539 1.08260 1.08568 1.10333 1.10732 1.11962 1.12614 1.13549 1.15015 1.15181 1.15810 1.17163 1.18239 1.19215 1.19502 1.20975 1.23033 1.23729 1.25930 1.26565 1.27550 1.28102 1.29545 1.31066 1.33068 1.33550 1.35096 1.36449 1.39756 1.41530 1.43811 1.46737 1.49071 1.55210 1.62532 1.63550 1.70684 1.73088 1.73516 22.37307 22.43933 22.51318 22.54988 22.56557 22.59278 22.60067 22.61024 22.61146 22.62760 22.63923 22.65922 22.67185 22.67982 22.68439 22.69892 22.71026 22.72488 22.74560 22.75312 22.76759 22.78787 41.50583 41.54988 41.56706 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 O 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 -0.423532 -0.196315 -0.234915 0.338710 -0.132358 -0.143950 -0.093927 0.210314 -0.537479 -0.572125 0.230337 -0.540462 -0.513616 -0.485598 -0.840989 0.539974 -0.641727 -0.482606 -0.492402 0.097116 -0.811537 -0.562737 -0.585282 -0.801437 0.177906 0.214471 0.232816 0.202384 0.218340 0.201240 0.223456 0.224562 0.223615 0.227700 0.262837 0.249327 0.230948 0.217430 0.258389 0.222352 0.232221 0.222558 0.236446 0.219731 0.235300 0.218284 0.213431 0.222068 0.227896 0.235950 0.245803 0.231576 0.256031 0.239129 0.248878 0.262785 0.340681 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O C C C C C C C C C C C C C C C C C C C C C C -0.082851 -0.196315 -0.234915 0.338710 0.082113 0.088866 0.108457 0.210314 -0.117898 -0.124107 0.230337 -0.089147 -0.001452 -0.037220 -0.128027 0.539974 -0.182722 -0.027575 -0.060688 0.097116 -0.125622 -0.085357 -0.329251 -0.050644 0.177906 0.00000 9.79923523e-01 -8.74246945e-01 -7.88120232e-01 3.12604571e+02 2.41207337e+00 2.15240347e+02 -1.88811481e+01 -2.50021483e+00 1.88904363e+02 -21.1221 -12.5153 -3.8494 -0.0007 0.0001 0.0004 30.0778 33.9655 57.6460 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 29.5391 33.8259 57.5357 60.3300 86.1355 96.4538 110.9701 142.6958 153.3946 162.4576 170.5555 179.2631 200.6755 203.4515 215.5716 226.1068 243.6228 260.9708 266.1300 275.0856 282.9362 297.0960 305.2452 318.9660 332.3693 357.7218 363.2418 375.6224 387.1096 407.3699 423.2040 426.8004 453.2642 481.0871 497.9640 504.6462 526.7305 529.6615 539.2737 559.2101 568.5921 612.4626 641.9908 649.4185 672.0139 685.8114 736.0905 774.7722 793.0055 809.6068 820.4416 835.6162 848.3062 862.3003 870.7676 886.0222 914.5261 916.1901 928.1767 941.3439 946.9364 952.1591 964.2460 967.6744 978.9284 990.2524 1005.8976 1010.1373 1023.6373 1026.9126 1033.4494 1044.4037 1062.2765 1071.8529 1080.3712 1097.8748 1110.9619 1112.8362 1122.5386 1128.7127 1132.2560 1148.7384 1152.8060 1156.6255 1181.5041 1185.8711 1187.9681 1195.7927 1214.1739 1217.0369 1231.2211 1238.5076 1251.7595 1259.0809 1272.9351 1278.4811 1284.0733 1286.1673 1296.0726 1302.6678 1312.0727 1317.7998 1322.1439 1323.9608 1331.2903 1336.9053 1341.9851 1346.6224 1352.3550 1353.1884 1359.9353 1371.4715 1376.2171 1392.1570 1404.8982 1441.5618 1441.7679 1454.5898 1456.3089 1461.8235 1466.5391 1468.8839 1471.1009 1476.5743 1477.9175 1482.6247 1485.9334 1486.5462 1497.7545 1503.1652 1584.5513 1605.3474 1622.5908 2910.8969 2923.8179 2949.8224 2962.1925 2964.7404 2973.1062 2975.1383 2979.0428 2981.6968 2983.1726 2985.0547 2988.6643 2992.1931 2995.6898 3021.2351 3023.2591 3038.2579 3040.7070 3042.3358 3050.9881 3052.5860 3062.8110 3069.0963 3073.9549 3077.2787 3080.6533 3082.2064 3084.3829 3096.6791 3117.9902 3120.9637 3546.7673 6.3787 4.0492 3.7895 6.4344 3.1732 3.7790 3.9468 2.4244 1.7323 2.0224 1.9614 2.2914 1.9658 3.5953 1.9097 2.1019 1.7410 1.6860 1.8741 1.8676 2.5206 2.0969 2.8877 2.7978 2.7839 3.9935 2.3288 2.7690 2.8636 2.8591 2.9677 3.6461 3.2797 2.8297 3.3314 2.9564 2.7868 2.8522 3.3373 2.7089 3.4507 3.7301 3.4238 2.7171 3.1586 2.8185 2.9290 2.1449 2.3278 2.2202 1.8508 2.1391 2.3064 2.1036 2.2523 1.4632 1.8410 1.8778 1.7529 1.9602 1.9540 1.8925 2.9261 2.5696 2.3727 2.3297 2.3385 2.0882 1.8007 2.0534 1.8582 2.0399 2.2251 2.1960 2.5872 2.0227 1.7040 2.3728 2.0027 2.3698 1.9226 1.7994 1.5430 2.5037 1.7714 1.5415 1.8883 2.0849 1.4142 2.0410 1.4224 1.6471 1.6241 1.4684 1.5929 2.0197 1.4145 1.3481 1.2964 1.3605 1.3995 1.4463 1.3704 1.4331 1.2914 1.4646 2.1144 1.4530 1.3766 1.4407 1.4395 1.2243 1.2056 1.2004 1.1889 1.0792 1.0767 1.0873 1.0603 1.0762 1.0851 1.0885 1.0818 1.0721 1.0729 1.0548 1.0704 1.0591 1.0837 1.0624 10.0413 7.9401 7.7355 1.0816 1.0795 1.0665 1.0753 1.0599 1.0677 1.0645 1.0532 1.0615 1.0531 1.0385 1.0424 1.0603 1.0598 1.0638 1.0982 1.0932 1.0996 1.0999 1.1009 1.0987 1.0960 1.0912 1.0952 1.0991 1.0991 1.0991 1.0992 1.0988 1.0911 1.1011 1.0663 0.0033 0.0027 0.0074 0.0138 0.0139 0.0207 0.0286 0.0291 0.0240 0.0314 0.0336 0.0434 0.0466 0.0877 0.0523 0.0633 0.0609 0.0677 0.0782 0.0833 0.1189 0.1090 0.1585 0.1677 0.1812 0.3011 0.1810 0.2302 0.2528 0.2795 0.3132 0.3913 0.3970 0.3859 0.4867 0.4436 0.4555 0.4714 0.5718 0.4991 0.6573 0.8244 0.8314 0.6752 0.8404 0.7811 0.9350 0.7586 0.8625 0.8574 0.7340 0.8800 0.9779 0.9216 1.0062 0.6768 0.9072 0.9287 0.8898 1.0234 1.0323 1.0109 1.6029 1.4176 1.3397 1.3460 1.3941 1.2554 1.1117 1.2758 1.1693 1.3110 1.4794 1.4865 1.7792 1.4365 1.2391 1.7313 1.4869 1.7788 1.4522 1.3990 1.2082 1.9734 1.4569 1.2772 1.5701 1.7565 1.2283 1.7811 1.2704 1.4885 1.4993 1.3715 1.5207 1.9451 1.3741 1.3139 1.2831 1.3602 1.4195 1.4798 1.4114 1.4800 1.3485 1.5423 2.2436 1.5525 1.4834 1.5544 1.5685 1.3568 1.3454 1.3707 1.3826 1.3213 1.3187 1.3555 1.3250 1.3550 1.3750 1.3837 1.3793 1.3772 1.3807 1.3661 1.3925 1.3790 1.4324 1.4143 14.8543 12.0563 11.9993 5.3996 5.4370 5.4676 5.5594 5.4888 5.5604 5.5516 5.5072 5.5602 5.5216 5.4523 5.4860 5.5931 5.6036 5.7212 5.9138 5.9459 5.9903 5.9982 6.0376 6.0318 6.0575 6.0557 6.0974 6.1321 6.1457 6.1518 6.1610 6.2083 6.2499 6.3191 7.9033 3.0991 0.7524 4.4544 1.2911 2.0418 2.8373 1.4754 0.5409 0.6480 0.5577 0.2648 2.9036 0.5567 1.0956 6.2533 1.4432 5.0999 5.6315 54.2576 27.2508 6.6231 8.3842 3.5877 2.6746 5.9563 1.0029 20.6591 2.0829 2.0523 2.2606 0.2389 0.4835 3.5988 1.3697 3.2922 2.4506 0.2506 0.4193 2.1586 0.9764 8.3172 3.7829 0.7956 3.1691 5.4821 5.5112 0.5840 7.0386 0.5324 0.1395 5.8989 5.0617 5.2106 1.9688 3.9557 18.4398 12.3650 4.1489 0.9805 17.4019 11.3725 2.7245 63.9882 18.9161 27.8526 5.9238 0.7859 5.1364 4.6576 4.0524 3.9100 6.7499 5.2758 2.9571 8.7821 19.1133 14.9651 3.8757 4.4999 3.2110 15.7015 76.6709 21.9253 0.1306 1.6836 3.3066 26.1009 1.5452 19.0144 24.5555 25.8932 6.3217 9.5720 7.7113 15.6448 32.6916 1.1885 0.5480 9.3133 1.8252 5.4396 1.0625 5.1162 8.5636 1.3394 2.8919 5.5168 2.2306 0.6114 3.1430 11.8746 56.2190 17.8669 18.2470 29.7811 20.1141 18.9766 20.7246 12.1270 6.1416 9.9879 7.8571 8.2291 3.9865 2.3447 7.4249 3.2325 8.2179 13.5846 6.4333 167.4246 118.1930 198.7257 7.7718 16.2973 15.2528 8.3848 40.0694 28.6651 35.6495 17.1087 20.5238 40.3596 26.7127 13.8521 34.7397 33.4066 17.7540 23.2132 38.8871 12.8452 69.3553 37.2310 35.7666 22.7606 10.6340 30.8856 35.5926 25.1700 17.0574 22.3092 24.8492 10.5175 9.3082 8.2395 8 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 -0.16 -0.06 0.12 0.06 0.07 0.14 0.15 0.05 0.31 0.01 0.00 -0.06 -0.02 -0.01 -0.08 0.00 -0.01 -0.12 0.00 -0.02 -0.12 -0.03 0.00 0.03 -0.01 -0.02 -0.12 -0.01 0.00 -0.01 -0.02 -0.01 -0.06 0.00 -0.01 -0.16 -0.03 0.01 0.08 -0.01 -0.01 -0.15 0.09 0.03 -0.05 0.01 -0.01 -0.05 -0.01 -0.02 -0.12 -0.11 -0.05 0.02 0.02 -0.01 -0.02 0.02 0.03 0.07 -0.08 -0.03 -0.05 0.01 0.03 0.09 0.05 0.02 0.05 0.01 0.02 0.04 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