Gaussian 09 GINC-KIMIK2079 CBGUSER 000272892 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 378.2304999999997 0 1 AuxInfo=1/0/N:28,26,17,18,19,14,15,16,21,11,12,13,22,29,23,24,25,20,27,10,9,8,7,4,5,2,6,1,3/E:(3,4,5)(6,7,8)(10,11,12)/CRV:1.3,2.3,14.3,18.3,19.3,22.2,26.1,27.1/rA:56OO1OOOO1NN2NCCCCCCCCCCC3CCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s10s11;s10s12;s10s13;s11s12;s11s13;s12s13;s1s2s10;s1;s3s21;s4s22;s5s23;s3s7s24;s7;s6s7s8;s26;s8s9s28;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s22;s23;s24;s25;s4;s5;s26;s28;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27080.inp" -scrdir="/scratch/" chk=000272892.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272892 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 16 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 21 21 21 22 22 23 23 24 24 25 26 26 28 28 20 21 20 22 25 23 51 24 52 27 25 26 27 27 29 29 55 56 14 15 16 20 14 17 18 30 15 17 19 31 16 18 19 32 33 34 35 36 37 38 39 40 41 42 43 44 22 45 46 23 47 24 48 25 49 50 28 53 29 54 1.3917 1.4479 1.206 1.4565 1.4307 1.4136 0.9932 1.424 0.9956 1.2138 1.4978 1.3818 1.4943 1.3768 1.362 1.3763 1.0114 1.0033 1.5465 1.5485 1.5445 1.5294 1.5441 1.544 1.5443 1.1129 1.5441 1.5441 1.544 1.1132 1.5444 1.5441 1.544 1.1128 1.1064 1.1043 1.1055 1.1063 1.1039 1.1064 1.1038 1.1041 1.1039 1.1036 1.1039 1.104 1.5341 1.1039 1.1063 1.5501 1.1142 1.5508 1.1166 1.5586 1.111 1.1183 1.3733 1.1031 1.4403 1.0836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 22 23 24 25 25 26 27 29 29 55 14 14 14 15 15 16 14 14 14 17 17 18 15 15 15 17 17 19 16 16 16 18 18 19 10 10 10 11 11 33 10 10 10 12 12 35 10 10 10 13 13 37 11 11 11 12 12 39 11 11 11 13 13 41 12 12 12 13 13 43 1 1 2 1 1 1 22 22 45 3 3 3 21 21 23 4 4 4 22 22 24 5 5 5 23 23 25 3 3 3 7 7 24 7 7 28 6 6 7 26 26 29 8 8 9 1 3 4 5 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 21 25 51 52 26 27 27 29 55 56 56 15 16 20 16 20 20 17 18 30 18 30 30 17 19 31 19 31 31 18 19 32 19 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 12 39 40 39 40 40 13 41 42 41 42 42 13 43 44 43 44 44 2 10 10 22 45 46 45 46 46 21 23 47 23 47 47 22 24 48 24 48 48 23 25 49 25 49 49 7 24 50 24 50 50 28 53 53 7 8 8 29 54 54 9 28 28 117.717 111.2965 111.4023 108.9012 120.7524 118.242 120.8366 120.9814 120.129 121.4607 117.8185 109.8447 109.6866 108.6461 109.9758 107.4071 111.2392 109.5379 109.4648 109.169 109.5117 109.5596 109.5839 109.4317 109.5247 109.1139 109.5755 109.609 109.5716 109.4776 109.4574 109.2146 109.5302 109.5816 109.5654 108.9434 110.3244 110.603 110.603 110.458 105.8907 108.8425 110.6605 110.5892 110.2237 110.4598 106.0521 108.9975 110.54 110.1883 110.47 110.5194 106.1068 109.5711 110.2362 110.2986 110.2203 110.2881 106.183 109.5166 110.1959 110.3342 110.2072 110.3522 106.1936 109.583 110.2027 110.2567 110.239 110.3307 106.1845 120.2093 109.7212 130.057 107.984 102.8505 110.2979 113.1511 111.6576 110.506 107.146 107.9159 104.0922 112.8482 112.2137 112.0218 110.3248 113.4307 103.4361 104.9238 111.8325 113.0779 106.8219 107.7708 109.9562 105.7833 112.664 113.4844 108.1731 108.2282 105.6505 111.9829 109.4817 113.0123 120.4006 117.6776 121.9217 115.6608 127.478 116.858 118.3705 120.8651 120.7632 116.426 122.5051 121.0642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 20 20 20 25 25 25 22 22 22 51 51 51 52 52 52 26 26 26 27 27 27 25 25 27 27 25 25 26 26 29 29 27 27 55 55 56 56 15 15 15 16 16 16 20 20 20 14 14 14 16 16 16 20 20 20 14 14 14 15 15 15 20 20 20 14 14 15 15 16 16 17 17 17 18 18 18 30 30 30 14 14 14 18 18 18 30 30 30 14 14 14 17 17 17 30 30 30 17 17 17 19 19 19 31 31 31 15 15 15 19 19 19 31 31 31 15 15 15 17 17 17 31 31 31 18 18 18 19 19 19 32 32 32 16 16 16 19 19 19 32 32 32 16 16 16 18 18 18 32 32 32 1 1 1 45 45 45 46 46 46 3 3 3 21 21 21 47 47 47 4 4 4 22 22 22 48 48 48 5 5 5 23 23 23 49 49 49 7 7 53 53 26 26 54 54 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 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 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 28 28 28 28 20 20 21 21 21 22 22 22 25 25 25 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 27 27 29 29 29 29 29 29 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 29 29 29 29 2 10 22 45 46 21 23 47 7 24 50 22 24 48 23 25 49 3 24 50 3 24 50 28 53 28 53 6 8 6 8 6 7 9 28 8 28 8 28 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 1 2 1 2 1 2 10 33 34 10 33 34 10 33 34 12 39 40 12 39 40 12 39 40 13 41 42 13 41 42 13 41 42 10 35 36 10 35 36 10 35 36 11 39 40 11 39 40 11 39 40 13 43 44 13 43 44 13 43 44 10 37 38 10 37 38 10 37 38 11 41 42 11 41 42 11 41 42 12 43 44 12 43 44 12 43 44 3 23 47 3 23 47 3 23 47 4 24 48 4 24 48 4 24 48 5 25 49 5 25 49 5 25 49 3 7 50 3 7 50 3 7 50 29 54 29 54 8 9 8 9 5.7747 -173.0624 84.8718 -155.2589 -37.3887 -108.06 13.7297 132.9031 113.2483 -8.2789 -129.5905 -90.6494 26.7273 149.5993 162.7423 -83.9732 40.1916 9.5469 128.7266 -105.1173 -175.1387 -55.959 70.1971 177.6694 -2.2657 2.4771 -177.458 2.9746 -177.6238 178.2849 -2.3135 179.974 0.6537 -178.4032 0.8157 -3.3808 177.3882 -174.3671 6.4019 -60.3701 61.2221 178.0414 60.6184 -177.7894 -60.9701 -177.5925 -56.0002 60.8191 60.5254 -60.743 -177.9584 -60.2888 178.4428 61.2274 178.5188 57.2504 -59.965 -60.5859 61.0128 177.9763 60.3233 -178.078 -61.1144 179.1906 -59.2107 57.7528 -156.8767 24.4363 84.3553 -94.3317 -36.04 145.273 59.9174 -61.5052 -178.406 -60.1692 178.4082 61.5074 179.8814 58.4588 -58.442 -60.2239 178.3086 61.3681 59.8341 -61.6335 -178.574 -179.9486 58.5839 -58.3566 60.1859 -178.4241 -61.4735 -59.9168 61.4733 178.4239 179.8807 -58.7293 58.2214 -60.1906 61.3446 178.2143 59.9457 -178.5192 -61.6495 179.8828 -58.5821 58.2876 60.3771 -178.1459 -61.2212 -59.7281 61.749 178.6736 179.9996 -58.5233 58.4013 -60.3458 178.1772 61.2802 59.7026 -61.7744 -178.6714 179.9977 58.5207 -58.3763 60.119 -61.5222 -178.645 -59.9487 178.4101 61.2873 -179.8988 58.46 -58.6628 -60.1279 178.4889 61.5206 59.8953 -61.488 -178.4563 -179.8851 58.7317 -58.2366 60.2446 -178.3002 -61.3368 -59.7909 61.6643 178.6276 179.9795 -58.5653 58.3981 169.9568 51.3149 -76.3883 56.8085 -61.8334 170.4633 -68.6221 172.736 45.0327 109.2706 -13.2474 -136.1893 -132.5369 104.945 -17.9969 -4.7329 -127.251 109.8071 2.361 -112.2719 123.201 122.8436 8.2107 -116.3164 -115.0212 130.3458 5.8187 -114.4437 126.4091 2.2007 -0.465 -119.6121 116.1795 123.5492 4.402 -119.8064 -0.9777 179.4248 178.9546 -0.643 -0.7118 178.4716 178.8862 -1.9304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 336 336 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 56 56 56 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= 26106 NPrTT= 133045 LenC2= 20748 LenP2D= 63019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 1.24D-03 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00222 0.00320 0.00430 0.00659 0.00901 0.00928 0.00929 0.00942 0.01023 0.01076 0.01082 0.01091 0.01129 0.01280 0.01808 0.01937 0.01987 0.01995 0.02006 0.02191 0.02225 0.02588 0.02679 0.02768 0.03059 0.03180 0.03889 0.03899 0.03946 0.04024 0.04122 0.04174 0.04370 0.04524 0.04570 0.04636 0.04652 0.04683 0.04779 0.04790 0.04811 0.04991 0.05064 0.05168 0.05224 0.05492 0.05520 0.05588 0.05706 0.06064 0.06092 0.06108 0.06237 0.06316 0.06363 0.06821 0.07043 0.07141 0.07242 0.07579 0.07699 0.07730 0.07737 0.07750 0.07755 0.07770 0.07803 0.07884 0.08484 0.08599 0.08724 0.09006 0.09172 0.09444 0.09513 0.10509 0.11434 0.13793 0.14291 0.14712 0.14887 0.15454 0.15867 0.15990 0.16000 0.16028 0.16419 0.17037 0.17696 0.19079 0.20420 0.21700 0.22481 0.23823 0.24543 0.24585 0.24640 0.24872 0.24957 0.24995 0.25098 0.25144 0.25207 0.25427 0.25554 0.25738 0.25831 0.25845 0.27257 0.27678 0.27781 0.28083 0.28271 0.28564 0.29073 0.29958 0.30257 0.31489 0.31811 0.31929 0.32239 0.32270 0.32296 0.32360 0.32501 0.32956 0.32976 0.32994 0.33062 0.33082 0.33193 0.33236 0.33240 0.33247 0.33249 0.33257 0.33264 0.33279 0.33292 0.33451 0.35399 0.35685 0.36678 0.38349 0.38616 0.41196 0.43025 0.44322 0.45726 0.45855 0.47192 0.47661 0.48207 0.48686 0.49683 0.49940 0.51251 0.51755 0.83488 0.89777 1.00613 RFO step: Lambda=-1.25606129D-07. 1 2 3 0.00084176 0.00000113 0.00000000 0.00000031 0.00000008 0.00000008 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 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 2.67110 2.80483 2.36544 2.84108 2.75531 2.75383 1.89242 2.73101 1.92154 2.41640 2.82857 2.60415 2.74256 2.59421 2.56372 2.59497 1.92598 1.92053 2.93980 2.96178 2.95696 2.88182 2.93041 2.93336 2.93397 2.09319 2.93325 2.93545 2.93433 2.09330 2.93348 2.93502 2.93452 2.09378 2.09067 2.09161 2.09385 2.09015 2.09465 2.08929 2.09445 2.09465 2.09457 2.09536 2.09423 2.09481 2.90711 2.08329 2.08531 2.90278 2.08294 2.93666 2.09215 2.95241 2.09709 2.09416 2.61367 2.06254 2.72942 2.06240 2.02518 1.90900 1.83511 1.83540 2.12615 2.04082 2.11319 2.10382 2.05633 2.12987 2.09695 1.90636 1.90942 1.90889 1.89618 1.91148 1.93131 1.91089 1.91205 1.90121 1.91357 1.91283 1.91320 1.91471 1.91000 1.89788 1.91020 1.91633 1.91464 1.91480 1.91040 1.89913 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-0.00001 0.00004 0.00005 0.00003 0.00008 0.00000 0.00009 0.00001 0.00005 0.00013 0.00006 0.00010 0.00019 0.00011 0.00008 0.00018 0.00028 0.00005 0.00015 0.00025 0.00005 0.00015 0.00025 -0.00003 -0.00001 -0.00005 0.00002 0.00003 -0.00001 -0.00005 -0.00004 -0.00008 -0.00012 -0.00010 -0.00017 -0.00016 -0.00015 -0.00022 -0.00008 -0.00006 -0.00013 0.00000 0.00001 0.00003 -0.00010 -0.00009 -0.00007 0.00002 0.00004 0.00005 0.00002 0.00004 0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00005 0.00001 0.00009 0.00002 0.00006 0.00007 0.00001 0.00005 -0.00002 -0.00008 -0.00004 -0.00027 -0.00008 -0.00032 -0.00048 -0.00030 -0.00054 -0.00022 -0.00004 -0.00028 -0.00007 0.00023 0.00009 -0.00043 -0.00013 -0.00026 -0.00012 0.00018 0.00005 0.00019 0.00039 0.00037 -0.00008 0.00012 0.00011 0.00018 0.00038 0.00036 -0.00033 -0.00021 -0.00041 -0.00046 -0.00034 -0.00054 -0.00045 -0.00033 -0.00054 -0.00019 -0.00002 -0.00004 0.00013 0.00034 0.00032 0.00017 0.00014 2.67104 2.80485 2.36542 2.84105 2.75542 2.75389 1.89235 2.73080 1.92158 2.41636 2.82854 2.60416 2.74250 2.59420 2.56370 2.59499 1.92597 1.92052 2.93979 2.96183 2.95683 2.88179 2.93041 2.93327 2.93400 2.09319 2.93329 2.93551 2.93433 2.09329 2.93345 2.93498 2.93450 2.09379 2.09062 2.09162 2.09382 2.09019 2.09467 2.08925 2.09445 2.09465 2.09455 2.09537 2.09421 2.09480 2.90711 2.08330 2.08530 2.90270 2.08292 2.93653 2.09214 2.95245 2.09711 2.09420 2.61366 2.06256 2.72942 2.06238 2.02517 1.90889 1.83518 1.83524 2.12605 2.04088 2.11320 2.10384 2.05634 2.12987 2.09694 1.90640 1.90949 1.90889 1.89615 1.91105 1.93165 1.91086 1.91210 1.90122 1.91352 1.91277 1.91329 1.91468 1.90998 1.89785 1.91020 1.91639 1.91467 1.91479 1.91032 1.89912 1.91004 1.91567 1.91384 1.91698 1.91358 1.91456 1.92822 1.92808 1.86170 1.91155 1.91494 1.91254 1.92169 1.92741 1.87543 1.91203 1.91316 1.91273 1.92046 1.92824 1.87691 1.90989 1.92191 1.92047 1.91874 1.92147 1.87112 1.90974 1.92151 1.92029 1.91918 1.92254 1.87036 1.91245 1.91940 1.92113 1.91827 1.92067 1.87162 2.12328 1.94499 2.21490 1.91217 1.83100 1.91534 1.95632 1.91298 1.93436 1.86694 1.85473 1.87268 1.99958 1.93205 1.93074 1.90494 1.90166 1.93266 1.81787 1.94885 1.95391 1.88572 1.97700 1.95818 1.78076 1.94268 1.91201 1.88420 1.85755 1.93025 2.00052 1.88166 1.90970 2.10772 2.01597 2.15942 2.06180 2.16300 2.05838 2.04106 2.10316 2.13872 2.03016 2.14191 2.11111 0.04120 -3.09592 1.53244 -2.64760 -0.56870 -2.05918 0.08427 2.15021 2.44917 0.29342 -1.77927 -2.52729 -0.55261 1.60371 -2.79768 -0.83845 1.33753 0.04783 2.11425 -2.03795 3.10634 -1.11042 1.02056 3.06625 -0.06319 0.01115 -3.11829 0.09451 -3.05067 -3.12951 0.00849 3.12270 -0.01508 3.14019 0.00283 -0.00591 3.13153 -3.13827 -0.00083 -1.03866 1.08325 3.12217 1.03483 -3.12644 -1.08752 -3.12993 -1.00802 1.03090 1.03244 -1.07879 -3.13397 -1.04934 3.12262 1.06744 3.12237 1.01114 -1.04404 -1.03057 1.07834 3.13439 1.04928 -3.12500 -1.06895 -3.13517 -1.02626 1.02979 -3.07688 0.06948 1.11790 -2.01893 -0.97192 2.17443 1.05164 -1.06148 -3.11730 -1.04733 3.12273 1.06692 -3.14013 1.02993 -1.02588 -1.05157 3.12069 1.06183 1.04654 -1.06439 -3.12325 -3.13589 1.03637 -1.02249 1.05041 -3.12166 -1.06409 -1.04694 1.06418 3.12175 3.13581 -1.03626 1.02131 -1.04168 1.06546 3.13373 1.05427 -3.12178 -1.05350 -3.13774 -1.03061 1.03767 1.05097 -3.11937 -1.06182 -1.04484 1.06800 3.12555 3.13570 -1.03464 1.02291 -1.05166 3.12114 1.06280 1.04703 -1.06336 -3.12170 -3.13247 1.04033 -1.01801 1.04123 -1.06325 -3.13311 -1.05479 3.12391 1.05406 3.13726 1.03278 -1.03707 -1.05077 3.11989 1.06237 1.04543 -1.06710 -3.12462 -3.13668 1.03397 -1.02355 1.05150 -3.12061 -1.06323 -1.04742 1.06365 3.12103 3.13357 -1.03854 1.01884 -3.06018 1.17250 -1.02532 1.19790 -0.85261 -3.05043 -0.95761 -3.00812 1.07725 1.60275 -0.42612 -2.53790 -2.62298 1.63133 -0.48045 -0.42448 -2.45335 1.71805 0.64007 -1.44778 2.79744 2.67123 0.58338 -1.45459 -1.50356 2.69178 0.65381 -2.56701 1.63477 -0.48090 -0.54460 -2.62601 1.54151 1.51541 -0.56599 -2.68167 -0.02281 -3.14095 3.10560 -0.01254 0.01647 -3.12070 3.13409 -0.00309 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000012 0.007897 0.000842 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.431343e-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 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 21 21 21 22 22 23 23 24 24 25 26 26 28 28 20 21 20 22 25 23 51 24 52 27 25 26 27 27 29 29 55 56 14 15 16 20 14 17 18 30 15 17 19 31 16 18 19 32 33 34 35 36 37 38 39 40 41 42 43 44 22 45 46 23 47 24 48 25 49 50 28 53 29 54 1.4135 1.4843 1.2517 1.5034 1.458 1.4573 1.0014 1.4452 1.0168 1.2787 1.4968 1.3781 1.4513 1.3728 1.3567 1.3732 1.0192 1.0163 1.5557 1.5673 1.5648 1.525 1.5507 1.5523 1.5526 1.1077 1.5522 1.5534 1.5528 1.1077 1.5523 1.5531 1.5529 1.108 1.1063 1.1068 1.108 1.1061 1.1084 1.1056 1.1083 1.1084 1.1084 1.1088 1.1082 1.1085 1.5384 1.1024 1.1035 1.5361 1.1022 1.554 1.1071 1.5623 1.1097 1.1082 1.3831 1.0915 1.4443 1.0914 -DE/DX = 0.0|-DE/DX = 0.0|-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 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 20 22 23 24 25 25 26 27 29 29 55 14 14 14 15 15 16 14 14 14 17 17 18 15 15 15 17 17 19 16 16 16 18 18 19 10 10 10 11 11 33 10 10 10 12 12 35 10 10 10 13 13 37 11 11 11 12 12 39 11 11 11 13 13 41 12 12 12 13 13 43 1 1 2 1 1 1 22 22 45 3 3 3 21 21 23 4 4 4 22 22 24 5 5 5 23 23 25 3 3 3 7 7 24 7 7 28 6 6 7 26 26 29 8 8 9 1 3 4 5 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 21 25 51 52 26 27 27 29 55 56 56 15 16 20 16 20 20 17 18 30 18 30 30 17 19 31 19 31 31 18 19 32 19 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 12 39 40 39 40 40 13 41 42 41 42 42 13 43 44 43 44 44 2 10 10 22 45 46 45 46 46 21 23 47 23 47 47 22 24 48 24 48 48 23 25 49 25 49 49 7 24 50 24 50 50 28 53 53 7 8 8 29 54 54 9 28 28 116.034 109.3776 105.1442 105.1608 121.8194 116.9303 121.0767 120.54 117.8191 122.0327 120.1461 109.2264 109.4018 109.3712 108.6429 109.5199 110.6558 109.4861 109.5526 108.9315 109.6392 109.5973 109.6185 109.7047 109.4352 108.7406 109.4465 109.7978 109.7011 109.71 109.458 108.8123 109.4298 109.758 109.6583 109.8377 109.635 109.6944 110.4792 110.4763 106.6659 109.5275 109.7109 109.5864 110.1058 110.4346 107.4476 109.5496 109.619 109.5908 110.0323 110.4796 107.5411 109.4233 110.1189 110.0365 109.9371 110.0928 107.2082 109.4208 110.0982 110.0246 109.9547 110.153 107.1652 109.5771 109.9769 110.0686 109.9068 110.05 107.2327 121.6543 111.4465 126.8987 109.5308 104.9056 109.7524 112.1044 109.6075 110.833 106.9814 106.2646 107.2993 114.5778 110.6839 110.6162 109.1545 108.9697 110.7262 104.1545 111.6499 111.95 108.0451 113.2813 112.1868 102.0347 111.3062 109.5474 107.9646 106.4342 110.5994 114.6116 107.8104 109.4124 120.7628 115.5144 123.7188 118.1285 123.9333 117.9378 116.9459 120.5037 122.5363 116.3187 122.7219 120.9589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 21 21 20 20 20 25 25 25 22 22 22 51 51 51 52 52 52 26 26 26 27 27 27 25 25 27 27 25 25 26 26 29 29 27 27 55 55 56 56 15 15 15 16 16 16 20 20 20 14 14 14 16 16 16 20 20 20 14 14 14 15 15 15 20 20 20 14 14 15 15 16 16 17 17 17 18 18 18 30 30 30 14 14 14 18 18 18 30 30 30 14 14 14 17 17 17 30 30 30 17 17 17 19 19 19 31 31 31 15 15 15 19 19 19 31 31 31 15 15 15 17 17 17 31 31 31 18 18 18 19 19 19 32 32 32 16 16 16 19 19 19 32 32 32 16 16 16 18 18 18 32 32 32 1 1 1 45 45 45 46 46 46 3 3 3 21 21 21 47 47 47 4 4 4 22 22 22 48 48 48 5 5 5 23 23 23 49 49 49 7 7 53 53 26 26 54 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 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 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 28 28 28 20 20 21 21 21 22 22 22 25 25 25 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 27 27 29 29 29 29 29 29 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 29 29 29 2 10 22 45 46 21 23 47 7 24 50 22 24 48 23 25 49 3 24 50 3 24 50 28 53 28 53 6 8 6 8 6 7 9 28 8 28 8 28 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 1 2 1 2 1 2 10 33 34 10 33 34 10 33 34 12 39 40 12 39 40 12 39 40 13 41 42 13 41 42 13 41 42 10 35 36 10 35 36 10 35 36 11 39 40 11 39 40 11 39 40 13 43 44 13 43 44 13 43 44 10 37 38 10 37 38 10 37 38 11 41 42 11 41 42 11 41 42 12 43 44 12 43 44 12 43 44 3 23 47 3 23 47 3 23 47 4 24 48 4 24 48 4 24 48 5 25 49 5 25 49 5 25 49 3 7 50 3 7 50 3 7 50 29 54 29 54 8 9 8 2.4198 -177.3341 87.8762 -151.6202 -32.5016 -117.9674 4.8602 123.2215 140.2864 16.7755 -101.9791 -144.7361 -31.5866 91.9646 -160.3301 -48.0639 76.6062 2.7262 121.1285 -116.7886 177.9852 -63.6125 58.4704 175.708 -3.588 0.6437 -178.6523 5.375 -174.8228 -179.3286 0.4737 178.9301 -0.8597 179.9303 0.1742 -0.3405 179.4202 -179.8173 -0.0565 -59.5045 62.0704 178.8859 59.2961 -179.129 -62.3135 -179.3541 -57.7792 59.0363 59.1502 -61.8136 -179.5583 -60.1216 178.9146 61.1698 178.9082 57.9444 -59.8004 -59.0478 61.7817 179.5884 60.1141 -179.0564 -61.2496 -179.6176 -58.7881 59.0186 -176.3804 3.8816 63.9505 -115.7875 -55.7924 124.4696 60.2536 -60.8149 -178.6057 -60.0116 178.9199 61.1291 -179.9118 59.0197 -58.7711 -60.2503 178.8035 60.8365 59.962 -60.9842 -178.9512 -179.6758 59.3781 -58.589 60.1837 -178.863 -60.9685 -59.988 60.9652 178.8597 179.6626 -59.3842 58.5103 -59.6882 61.0362 179.5338 60.4026 -178.8731 -60.3755 -179.782 -59.0577 59.4399 60.2177 -178.7259 -60.835 -59.8662 61.1902 179.0811 179.6655 -59.2781 58.6128 -60.249 178.834 60.9036 59.9998 -60.9173 -178.8477 -179.473 59.61 -58.3204 59.6583 -60.9203 -179.5153 -60.4294 178.9921 60.397 179.7506 59.172 -59.4231 -60.2056 178.754 60.8688 59.8992 -61.1412 -179.0264 -179.7202 59.2395 -58.6457 60.2418 -178.7987 -60.922 -60.0171 60.9423 178.819 179.5414 -59.4992 58.3775 -175.3201 67.1839 -58.728 68.6619 -48.8341 -174.746 -54.8541 -172.3501 61.738 91.8352 -24.4279 -145.4163 -150.2612 93.4757 -27.5127 -24.3141 -140.5771 98.4344 36.6622 -82.9738 160.2601 153.0543 33.4183 -83.3478 -86.1579 154.206 37.4399 -147.0599 93.6773 -27.5302 -31.177 -150.4399 88.3527 86.8529 -32.41 -153.6174 -1.2962 -179.962 177.9399 -0.7259 0.9239 -178.8212 179.5604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 378.2304999999997 AuxInfo=1/0/N:28,26,17,18,19,14,15,16,21,11,12,13,22,29,23,24,25,20,27,10,9,8,7,4,5,2,6,1,3/E:(3,4,5)(6,7,8)(10,11,12)/CRV:1.3,2.3,14.3,18.3,19.3,22.2,26.1,27.1/rA:56OO1OOOO1NN2NCCCCCCCCCCC3CCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s10s11;s10s12;s10s13;s11s12;s11s13;s12s13;s1s2s10;s1;s3s21;s4s22;s5s23;s3s7s24;s7;s6s7s8;s26;s8s9s28;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s22;s23;s24;s25;s4;s5;s26;s28;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3516861 0.0739342 0.0698493 -18.73888 -14.05990 -14.03576 -13.99197 -10.02605 -10.01935 -10.00813 -10.00483 -9.97112 -9.97033 -9.96158 -9.96048 -9.95906 -9.92266 -9.91759 -9.89345 -9.89330 -9.89289 -9.88745 -9.88528 -9.88412 -9.88096 -9.88091 -9.88057 -1.02952 -1.00074 -0.98502 -0.96158 -0.94732 -0.93185 -0.90409 -0.87450 -0.81558 -0.79474 -0.73559 -0.72592 -0.70728 -0.69453 -0.69279 -0.69174 -0.64753 -0.61480 -0.59920 -0.59858 -0.59674 -0.57037 -0.56604 -0.54367 -0.52448 -0.52172 -0.51938 -0.50801 -0.49859 -0.49306 -0.48279 -0.47181 -0.46850 -0.46085 -0.45304 -0.43840 -0.43070 -0.42356 -0.40760 -0.40558 -0.40129 -0.39989 -0.39940 -0.39728 -0.39374 -0.39292 -0.38390 -0.36888 -0.36431 -0.35874 -0.35620 -0.35546 -0.34810 -0.34526 -0.34187 -0.33901 -0.33787 -0.32132 -0.31310 -0.30595 -0.29786 -0.28905 -0.28748 -0.28168 -0.27948 -0.27874 -0.27779 -0.27101 -0.25928 -0.24235 -0.23908 -0.23766 -0.23562 -0.23073 -0.22579 -0.22193 -0.21852 -0.21336 -0.20904 -0.07607 -0.03528 -0.03033 0.01041 0.03266 0.04751 0.05584 0.06832 0.07292 0.07855 0.08397 0.09246 0.09437 0.10157 0.10422 0.10567 0.10853 0.11149 0.11679 0.11840 0.12354 0.12468 0.12845 0.13230 0.13755 0.13974 0.14563 0.14889 0.15288 0.15469 0.15927 0.16249 0.16438 0.17076 0.17744 0.18430 0.18961 0.19398 0.19520 0.20042 0.20152 0.20477 0.20906 0.21039 0.21384 0.21535 0.21848 0.22458 0.22767 0.23112 0.23442 0.23975 0.24239 0.24917 0.25645 0.26176 0.26635 0.26919 0.27428 0.27816 0.28117 0.28348 0.28738 0.29242 0.30301 0.30490 0.30670 0.31171 0.31354 0.31716 0.32179 0.33088 0.33563 0.34298 0.34762 0.35469 0.35631 0.36232 0.36651 0.37498 0.37616 0.38292 0.39207 0.39520 0.40114 0.40355 0.40694 0.40967 0.41473 0.41925 0.42063 0.43001 0.44581 0.44713 0.45738 0.46279 0.47062 0.47265 0.47857 0.48695 0.49123 0.50221 0.50471 0.51269 0.51477 0.51541 0.52021 0.53080 0.53320 0.54344 0.54705 0.55339 0.55917 0.56187 0.57247 0.57555 0.58042 0.58287 0.59593 0.60853 0.62412 0.64027 0.65353 0.67712 0.68198 0.69008 0.70666 0.71698 0.71842 0.72823 0.72870 0.73666 0.76078 0.77223 0.79274 0.80000 0.80432 0.81135 0.82384 0.83144 0.83575 0.84264 0.84842 0.86044 0.86481 0.86680 0.87435 0.89201 0.89293 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5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 -0.2451 -2.5292 -4.4817 5.1519 -164.9548 -173.8294 -153.3178 24.1447 14.8702 14.7180 -0.9208 -9.7954 10.7162 24.1447 14.8702 14.7180 -2.0681 61.7841 -89.0563 -41.8502 -71.0175 -96.8955 -148.5218 -27.5696 -35.3051 -62.1408 -15843.9092 -1853.4568 -2167.5971 -29.4165 -609.8912 -513.9885 -209.6482 -656.1111 -126.6805 -2944.1380 -2291.3850 -679.8926 274.5487 -362.4819 28.8635 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.2304999999997 AuxInfo=1/0/N:28,26,17,18,19,14,15,16,21,11,12,13,22,29,23,24,25,20,27,10,9,8,7,4,5,2,6,1,3/E:(3,4,5)(6,7,8)(10,11,12)/CRV:1.3,2.3,14.3,18.3,19.3,22.2,26.1,27.1/rA:56OO1OOOO1NN2NCCCCCCCCCCC3CCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s10s11;s10s12;s10s13;s11s12;s11s13;s12s13;s1s2s10;s1;s3s21;s4s22;s5s23;s3s7s24;s7;s6s7s8;s26;s8s9s28;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s22;s23;s24;s25;s4;s5;s26;s28;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4499228 0.0607098 0.0572547 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= 320 321 322 322 323 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 26106 NPrTT= 133045 LenC2= 19785 LenP2D= 60088. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 1.28D-03 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 318 321 321 321 321 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1391.58256714578 -1391.41946630559 0.163100840182 -1392.00002276562 -0.580556460027 -1392.03909172656 -0.039068960939 -1392.17394267082 -0.134850944263 -1392.18269701713 -0.008754346303 -1392.18409555371 -0.001398536579 -1392.18433518184 -0.000239628135 -1392.18435825077 -0.000023068927 -1392.18404044070 0.000317810071 -1392.18404745693 -0.000007016238 -1392.18404349998 0.000003956959 -1392.18404992295 -0.000006422971 -1392.18405010403 -0.000000181079 -1392.18405010875 -0.000000004728 -1392.18405011014 -0.000000001382 -1392.18405011025 -0.000000000116 -1392.18405011034 -0.000000000087 -1392.18405011 18 1.386623972255e+03 -9.136220298320e+03 3.416006164016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377798 IEndB= 377798 NGot= 402653184 MDV= 402410707 LenX= 402410707 LenY= 402291930 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. -9.64117595e-02 -9.95069119e-01 -1.76323188e+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 8 8 8 8 8 8 7 7 7 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 0.005135626 0.015439478 -0.011875160 0.003452441 -0.061411175 0.035319935 -0.009446297 -0.011778638 0.006928839 0.009817339 0.008420128 0.028476848 -0.012375359 0.020568916 0.015761974 -0.014968027 0.065705706 0.042689867 -0.003283146 -0.009234236 -0.012719831 -0.000958144 -0.004264828 -0.006672947 0.001025610 0.000632797 0.006652072 -0.006844624 -0.016481322 -0.000791924 0.007424242 -0.005337805 0.000640576 -0.000573793 0.006142536 0.006612401 0.000624718 0.003503475 -0.007723846 0.003775501 -0.001926422 0.004237415 -0.002384870 0.005812791 0.005466414 -0.002397833 0.006670018 -0.003694769 0.002518613 0.000256262 0.002634425 0.003109926 0.000538226 -0.001686593 -0.000153695 0.003407059 -0.000282838 0.007576741 0.052420314 -0.027566874 -0.001860880 -0.005126058 -0.003968578 0.007565207 -0.007242448 -0.002013033 0.010972825 -0.005906567 -0.012120356 -0.006324353 0.000199068 -0.007910405 -0.010009586 -0.002242220 -0.006915053 0.003574494 0.002461205 0.009143490 0.018810664 -0.064387619 -0.029856986 -0.005533787 -0.001998064 -0.010103106 -0.002232060 0.012508692 0.004799651 -0.002432023 0.001472373 -0.000301311 -0.000180995 -0.002319145 -0.002166684 -0.000392348 -0.001390992 0.002323418 -0.000846610 0.001039741 0.000709856 -0.000506463 -0.000326052 -0.002866504 0.001147989 -0.001827649 0.000704427 -0.000134013 0.000335808 -0.001301242 0.001421020 -0.002700724 -0.001079466 0.001490751 0.000225336 0.001179619 0.002117035 0.002229635 -0.001289655 -0.001143884 -0.002055840 0.002268599 0.002077952 0.002459640 0.000849254 -0.000706395 -0.002780784 -0.002221496 0.003179945 0.000888058 0.000166758 -0.003192068 0.000641792 -0.000339241 -0.005082045 -0.001390478 0.003054631 -0.001710955 0.000868296 0.000911999 0.005379003 0.007730563 -0.007982526 -0.009712739 -0.007170133 0.000221862 0.001594275 -0.008975025 0.001195843 0.002748252 0.009080592 -0.007561427 -0.001299827 0.003664444 -0.004182043 0.002434251 -0.004631842 0.000971990 -0.004623113 0.006762372 -0.000450587 0.001869456 -0.005515450 -0.001982615 -0.002494208 0.007611971 0.001799653 0.002960270 -0.011275775 -0.006094718 0.065705706 0.012490717 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1392.21743140975 -1392.21759401091 -0.000162601159 -1392.21759263759 0.000001373321 -1392.21766297694 -0.000070339347 -1392.21766771619 -0.000004739248 -1392.21766429436 0.000003421826 -1392.21767115441 -0.000006860052 -1392.21767125956 -0.000000105148 -1392.21767126289 -0.000000003325 -1392.21767126398 -0.000000001095 -1392.21767126407 -0.000000000090 -1392.21767126398 0.000000000088 -1392.21767126 12 1.385688273163e+03 -8.971747405079e+03 3.334071423232e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377798 IEndB= 377798 NGot= 402653184 MDV= 402410707 LenX= 402410707 LenY= 402291930 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 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V V V V V V -18.810669 -18.796309 -18.764290 -18.755988 -18.751250 -18.747179 -14.079265 -14.043741 -14.002965 -10.037869 -10.026258 -10.016073 -10.011112 -9.980553 -9.970484 -9.969636 -9.965865 -9.962006 -9.934675 -9.924724 -9.899065 -9.898239 -9.896213 -9.894067 -9.893388 -9.886908 -9.886558 -9.886062 -9.885216 -1.010558 -0.990859 -0.968718 -0.942225 -0.933730 -0.913493 -0.908295 -0.886031 -0.824085 -0.792198 -0.741400 -0.729945 -0.709385 -0.695674 -0.693507 -0.692148 -0.649498 -0.623441 -0.611021 -0.600432 -0.598167 -0.571234 -0.564158 -0.544465 -0.530486 -0.523797 -0.521199 -0.509646 -0.498071 -0.491722 -0.483548 -0.470659 -0.469625 -0.458456 -0.447966 -0.435497 -0.431804 -0.422683 -0.415484 -0.410790 -0.405283 -0.401745 -0.400482 -0.399805 -0.397401 -0.394306 -0.381653 -0.375204 -0.367414 -0.362841 -0.358661 -0.357466 -0.348748 -0.344168 -0.343892 -0.341036 -0.336418 -0.326020 -0.319133 -0.309007 -0.294811 -0.289660 -0.287422 -0.284839 -0.284238 -0.282750 -0.277746 -0.269231 -0.260324 -0.243375 -0.241271 -0.241040 -0.234866 -0.233387 -0.230021 -0.225892 -0.224187 -0.221737 -0.212539 -0.083242 -0.051023 -0.048162 0.004668 0.036554 0.039385 0.055550 0.057266 0.067594 0.076029 0.085460 0.085621 0.092849 0.095787 0.102075 0.103445 0.105267 0.112451 0.114014 0.118167 0.119283 0.122633 0.129230 0.130142 0.132643 0.136022 0.140857 0.143230 0.145734 0.149973 0.155791 0.158988 0.164466 0.171232 0.172249 0.176473 0.184818 0.188098 0.190374 0.194245 0.196301 0.200141 0.201697 0.204693 0.205651 0.208731 0.214268 0.215972 0.219390 0.225893 0.227774 0.228379 0.233533 0.234890 0.238815 0.244986 0.252219 0.256596 0.266276 0.273178 0.275615 0.279011 0.279759 0.287223 0.289680 0.294413 0.303267 0.305406 0.305857 0.312347 0.322107 0.327172 0.333689 0.336763 0.342485 0.348495 0.351112 0.351570 0.355915 0.361513 0.366808 0.373439 0.376907 0.379348 0.389244 0.394816 0.398404 0.403605 0.406520 0.410603 0.411800 0.422622 0.432486 0.444728 0.448185 0.451956 0.459248 0.463596 0.468981 0.474327 0.476624 0.484748 0.491156 0.494656 0.500919 0.503912 0.505531 0.509623 0.513043 0.522389 0.525775 0.537277 0.542160 0.550405 0.551392 0.556396 0.561297 0.575285 0.592226 0.613773 0.630794 0.635983 0.661830 0.670567 0.681312 0.686374 0.698183 0.704324 0.708118 0.718301 0.732563 0.750739 0.758042 0.770453 0.786366 0.788575 0.795858 0.811000 0.815629 0.819355 0.823842 0.837956 0.843213 0.845660 0.867409 0.874630 0.880622 0.887058 0.901324 0.908257 0.922979 0.939052 0.942582 0.948194 0.949214 0.957053 0.968543 0.977019 0.987883 0.996391 1.009958 1.019058 1.026995 1.037554 1.047050 1.052435 1.056263 1.068082 1.071298 1.093638 1.097687 1.110072 1.115520 1.123604 1.140571 1.150697 1.165991 1.180511 1.187379 1.193466 1.197046 1.205201 1.219006 1.226638 1.236859 1.242272 1.254455 1.276239 1.282832 1.298110 1.323680 1.341300 1.375175 1.380916 1.392305 1.419858 1.457363 1.474648 1.493862 1.504398 1.532834 1.671178 1.710374 1.732580 1.778764 1.811743 1.823390 22.299262 22.402832 22.409764 22.438402 22.492684 22.504075 22.533128 22.554975 22.594252 22.598829 22.607835 22.629716 22.640313 22.668259 22.679119 22.681890 22.688443 22.699419 22.704376 22.723534 31.444869 31.462707 31.537032 41.520023 41.532211 41.543152 41.557301 41.559036 41.579506 29.115472 29.116949 29.116611 29.117509 29.117756 29.117310 22.044531 22.045719 22.044992 15.958757 15.955208 15.958191 15.959396 15.955527 15.958269 15.957788 15.957450 15.957852 15.954198 15.957375 15.958920 15.958893 15.958826 15.956846 15.956745 15.956633 15.957425 15.957486 15.957469 2.468902 2.166136 2.366105 2.430518 2.810956 2.516981 2.272418 2.122227 2.067062 1.268823 1.742196 1.719011 1.588825 1.797856 1.392130 1.406216 1.752214 1.687376 1.790959 1.421655 1.444867 1.717741 1.608191 1.484449 1.507359 1.307607 1.348709 1.417665 1.558194 1.532281 1.562243 1.439177 1.174536 1.488253 1.578033 1.524609 1.547799 1.632580 1.443145 1.733238 1.488249 1.259771 1.147441 1.219634 1.139496 1.714308 1.389997 2.075828 1.329213 1.439606 1.112636 1.327026 1.420218 1.302244 1.211427 1.303375 1.573624 1.983184 1.821397 1.997643 2.266668 1.363453 1.348869 1.346533 1.356901 1.263043 2.031618 2.260751 1.587806 1.823530 1.373822 1.697885 1.974133 2.258906 2.065256 2.265505 2.260046 2.061829 2.155922 1.790425 2.301376 1.978222 2.343980 1.503993 1.877281 1.859318 2.041604 1.553588 1.514111 1.545099 1.481577 1.519285 1.375056 1.612241 1.089483 1.118589 1.375702 1.406257 1.251870 1.222089 1.775379 1.747729 1.330278 1.146069 1.942056 1.746317 1.449241 1.447007 1.572404 1.550666 1.441109 1.754001 1.546986 1.534180 1.814039 2.016855 1.401916 1.650651 1.480991 1.597096 1.436502 1.495120 1.511643 1.562930 1.356776 1.643527 1.593474 1.659240 1.744395 1.649678 1.518433 1.609760 1.637035 1.844918 1.903083 1.998115 1.748893 1.575936 1.569676 1.579553 1.578695 1.386752 1.461082 1.569464 1.591697 1.184694 1.664366 1.575009 1.647564 1.736199 1.629813 1.996280 2.359095 1.854270 1.605308 2.027450 1.732165 1.839040 2.490755 2.050394 2.176828 2.186296 2.370632 2.088761 2.126929 1.928517 1.826297 2.200937 1.990525 1.989777 2.125976 2.091068 2.341378 2.019519 2.380999 2.438680 2.368311 2.218688 2.338603 2.203220 2.262590 2.315565 1.889551 2.176320 2.000350 2.118080 2.135135 2.128001 3.087018 2.093934 2.506736 2.341074 2.302998 2.768690 2.313854 2.165383 2.113237 2.112338 2.216553 2.295887 2.250424 2.202582 2.200226 2.191607 1.605164 1.959294 2.090083 2.243207 1.546642 2.317460 2.518517 2.297983 2.445626 2.369533 2.626177 2.720024 2.302466 2.477954 2.600327 2.700961 2.763875 2.671366 2.652588 2.700348 2.540909 2.799553 2.891173 2.798486 2.856317 2.849898 2.938520 2.940561 3.124612 2.858771 2.975814 2.848919 2.849984 2.852879 2.878502 2.924816 2.920532 2.983235 3.077295 3.134579 3.117978 3.013626 2.964788 2.936065 2.959601 2.831215 2.866812 2.929945 2.856435 2.893144 2.909213 2.811775 2.900455 2.946786 2.843972 2.848418 2.765946 2.870344 2.853023 2.873357 2.744640 2.796215 2.843351 2.930449 3.108277 3.173497 3.570173 3.004160 2.873392 3.129809 3.091388 3.926270 3.390213 3.098190 3.580577 3.308681 5.181729 5.025356 5.040057 5.309954 5.133022 5.250999 57.403336 57.411442 57.404009 57.409075 57.401437 57.405425 57.415509 57.397938 57.416928 57.413754 57.395729 57.397513 57.381198 57.392787 57.402158 57.399055 57.357196 57.387600 57.389924 57.393620 80.070924 80.074584 80.071734 105.848200 105.848541 105.844177 105.841635 105.840417 105.843532 1.385688273163D+03 PT31273.500S 2018-03-14T02:24:06.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13232 0.85932 0.94297 0.90016 0.99273 1.22323 1.23175 0.15507 0.40481 0.42407 1.13243 0.85922 0.97191 0.83540 1.28803 1.07169 1.05912 0.40743 0.22327 0.33842 1.13231 0.85941 0.93991 0.90281 0.96618 1.13714 1.34037 0.17059 0.35145 0.48016 1.13225 0.85953 0.93928 0.90400 1.15401 1.33225 0.98580 0.39693 0.51003 0.22190 1.13225 0.85958 0.93542 0.90644 1.13542 1.21972 1.11664 0.36561 0.41615 0.38824 1.13237 0.85932 0.96343 0.83842 1.16358 1.10545 1.16585 0.39691 0.28127 0.33337 1.15931 0.83089 0.83238 0.72794 1.06173 1.00485 0.98710 0.32234 0.14793 0.17441 1.15963 0.83046 0.87600 0.71817 1.01184 1.01787 0.93716 0.32079 0.13966 0.04053 1.15906 0.83131 0.82245 0.73617 1.10985 1.03504 1.01329 0.40735 0.24590 0.25507 1.17429 0.81385 0.72124 0.55118 0.85542 0.86931 0.88212 -0.01482 -0.07647 -0.06863 1.17431 0.81413 0.71907 0.58633 0.88936 0.87031 0.85804 0.12342 0.05717 0.01142 1.17431 0.81413 0.71945 0.58516 0.85437 0.87723 0.88587 0.01569 0.08062 0.10013 1.17431 0.81413 0.71900 0.58501 0.85516 0.86676 0.89592 0.01423 0.04649 0.13389 1.17427 0.81414 0.71865 0.66652 0.85300 0.88786 0.92952 0.07302 0.14359 0.29062 1.17427 0.81406 0.71913 0.68268 0.90550 0.87672 0.88573 0.15842 0.15111 0.17365 1.17427 0.81412 0.71971 0.66542 0.90713 0.89498 0.86731 0.15474 0.19524 0.13717 1.17428 0.81419 0.72104 0.64123 0.88616 0.88724 0.89259 0.14238 0.13053 0.16457 1.17428 0.81419 0.72115 0.63948 0.88582 0.89735 0.88238 0.14616 0.16069 0.13213 1.17428 0.81418 0.72104 0.64151 0.92089 0.88489 0.86024 0.22721 0.15695 0.05446 1.17460 0.81363 0.80619 0.25761 0.86220 0.85506 0.74241 0.09283 0.10091 0.14897 1.17438 0.81406 0.74911 0.62043 0.73521 0.93790 0.93246 0.06737 0.19715 0.14811 1.17448 0.81386 0.75365 0.55307 0.71551 0.89211 0.94051 0.02107 0.09155 0.13441 1.17437 0.81401 0.74059 0.56014 0.90903 0.88103 0.78558 0.12618 0.07699 0.05687 1.17440 0.81402 0.74497 0.57104 0.86622 0.85795 0.84221 0.05113 0.13122 0.11844 1.17454 0.81391 0.75775 0.55503 0.85773 0.82228 0.83154 0.10842 0.04086 0.12340 1.17443 0.81415 0.77143 0.44320 0.83906 0.84651 0.89358 0.14711 0.08049 0.02962 1.17446 0.81428 0.79244 0.21658 0.80597 0.83893 0.87362 0.19969 0.10761 0.12355 1.17419 0.81425 0.73921 0.50578 0.86690 0.90792 0.90752 0.17140 0.16168 0.12678 1.17449 0.81421 0.78328 0.27013 0.81177 0.88469 0.82937 0.14954 0.09282 0.00374 0.51709 0.28210 0.51639 0.27628 0.51719 0.28308 0.51313 0.25442 0.51590 0.27063 0.51453 0.26420 0.51420 0.24820 0.51662 0.27425 0.51282 0.25621 0.51693 0.28176 0.51657 0.28222 0.51694 0.28223 0.51711 0.28523 0.51690 0.28215 0.51660 0.28248 0.51565 0.24153 0.50833 0.24590 0.50793 0.20375 0.50988 0.23810 0.50995 0.21862 0.50644 0.20670 0.47134 0.15654 0.46848 0.13709 0.50224 0.20895 0.51513 0.25028 0.48882 0.17100 0.50032 0.18312 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 O O O O O O N N N 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 -0.266434 -0.186905 -0.280335 -0.435972 -0.475466 -0.239988 -0.248877 -0.052118 -0.615503 0.292515 -0.103556 -0.106953 -0.104894 -0.551173 -0.541266 -0.530087 -0.454196 -0.453622 -0.455640 0.145600 -0.376180 -0.090234 -0.124805 -0.171587 -0.085462 -0.039579 0.052861 -0.375653 0.185952 0.200808 0.207334 0.199733 0.232449 0.213471 0.221268 0.237593 0.209131 0.230974 0.201313 0.201205 0.200828 0.197662 0.200951 0.200925 0.242819 0.245770 0.288321 0.252016 0.271430 0.286862 0.372116 0.394437 0.288809 0.234593 0.340179 0.316560 0.00000 -18.74718 -14.07926 -14.04374 -14.00297 -10.03787 -10.02626 -10.01607 -10.01111 -9.98055 -9.97048 -9.96964 -9.96587 -9.96201 -9.93468 -9.92472 -9.89907 -9.89824 -9.89621 -9.89407 -9.89339 -9.88691 -9.88656 -9.88606 -9.88522 -1.01056 -0.99086 -0.96872 -0.94222 -0.93373 -0.91349 -0.90829 -0.88603 -0.82409 -0.79220 -0.74140 -0.72995 -0.70939 -0.69567 -0.69351 -0.69215 -0.64950 -0.62344 -0.61102 -0.60043 -0.59817 -0.57123 -0.56416 -0.54446 -0.53049 -0.52380 -0.52120 -0.50965 -0.49807 -0.49172 -0.48355 -0.47066 -0.46963 -0.45846 -0.44797 -0.43550 -0.43180 -0.42268 -0.41548 -0.41079 -0.40528 -0.40174 -0.40048 -0.39980 -0.39740 -0.39431 -0.38165 -0.37520 -0.36741 -0.36284 -0.35866 -0.35747 -0.34875 -0.34417 -0.34389 -0.34104 -0.33642 -0.32602 -0.31913 -0.30901 -0.29481 -0.28966 -0.28742 -0.28484 -0.28424 -0.28275 -0.27775 -0.26923 -0.26032 -0.24337 -0.24127 -0.24104 -0.23487 -0.23339 -0.23002 -0.22589 -0.22419 -0.22174 -0.21254 -0.08324 -0.05102 -0.04816 0.00467 0.03655 0.03938 0.05555 0.05727 0.06759 0.07603 0.08546 0.08562 0.09285 0.09579 0.10207 0.10345 0.10527 0.11245 0.11401 0.11817 0.11928 0.12263 0.12923 0.13014 0.13264 0.13602 0.14086 0.14323 0.14573 0.14997 0.15579 0.15899 0.16447 0.17123 0.17225 0.17647 0.18482 0.18810 0.19037 0.19424 0.19630 0.20014 0.20170 0.20469 0.20565 0.20873 0.21427 0.21597 0.21939 0.22589 0.22777 0.22838 0.23353 0.23489 0.23881 0.24499 0.25222 0.25660 0.26628 0.27318 0.27562 0.27901 0.27976 0.28722 0.28968 0.29441 0.30327 0.30541 0.30586 0.31235 0.32211 0.32717 0.33369 0.33676 0.34249 0.34850 0.35111 0.35157 0.35591 0.36151 0.36681 0.37344 0.37691 0.37935 0.38924 0.39482 0.39840 0.40360 0.40652 0.41060 0.41180 0.42262 0.43249 0.44473 0.44819 0.45196 0.45925 0.46360 0.46898 0.47433 0.47662 0.48475 0.49116 0.49466 0.50092 0.50391 0.50553 0.50962 0.51304 0.52239 0.52578 0.53728 0.54216 0.55041 0.55139 0.55640 0.56130 0.57528 0.59223 0.61377 0.63079 0.63598 0.66183 0.67057 0.68131 0.68637 0.69818 0.70432 0.70812 0.71830 0.73256 0.75074 0.75804 0.77045 0.78637 0.78857 0.79586 0.81100 0.81563 0.81935 0.82384 0.83796 0.84321 0.84566 0.86741 0.87463 0.88062 0.88706 0.90132 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85925 0.94806 0.91231 0.98627 1.18960 1.23680 0.18615 0.37456 0.44521 1.13252 0.85915 0.97565 0.85718 1.28410 1.05680 1.03848 0.41537 0.21573 0.37942 1.13239 0.85932 0.94268 0.93087 0.93188 1.14372 1.33307 0.18831 0.37871 0.47439 1.13233 0.85945 0.94333 0.92052 1.20517 1.24985 0.98816 0.41182 0.45616 0.28862 1.13228 0.85953 0.93651 0.91159 1.06121 1.20438 1.19222 0.27612 0.44730 0.44514 1.13242 0.85933 0.95749 0.87607 1.26696 1.06056 1.07950 0.46483 0.31086 0.32188 1.15925 0.83096 0.83310 0.70338 1.00265 1.04673 1.02333 0.17855 0.22874 0.20348 1.15963 0.83045 0.87811 0.71811 1.08080 0.97636 0.91071 0.29452 0.14979 0.04343 1.15907 0.83131 0.82162 0.74376 1.00642 1.08210 1.06191 0.25728 0.33930 0.31601 1.17433 0.81385 0.72037 0.56213 0.84540 0.87548 0.86981 -0.02744 -0.06917 -0.04423 1.17433 0.81413 0.71906 0.59188 0.87800 0.87714 0.85636 0.09071 0.07741 0.02059 1.17433 0.81413 0.71970 0.58954 0.85032 0.87521 0.88447 0.02317 0.07544 0.09736 1.17433 0.81413 0.71969 0.58853 0.85286 0.86592 0.89087 0.02804 0.04937 0.11653 1.17428 0.81414 0.71918 0.66673 0.85667 0.88252 0.92265 0.08214 0.14020 0.27555 1.17430 0.81411 0.72004 0.67891 0.89427 0.88107 0.87906 0.14093 0.17057 0.16680 1.17430 0.81413 0.72007 0.67406 0.89244 0.89652 0.86618 0.13956 0.19929 0.14813 1.17430 0.81420 0.72061 0.64791 0.89178 0.87843 0.88526 0.16126 0.11577 0.15934 1.17430 0.81420 0.72062 0.64742 0.88620 0.88610 0.88269 0.16301 0.13789 0.13570 1.17430 0.81420 0.72072 0.64752 0.91367 0.88139 0.86036 0.21295 0.15749 0.06694 1.17469 0.81366 0.80542 0.29470 0.86266 0.84367 0.71235 0.09400 0.06949 0.17754 1.17441 0.81407 0.74842 0.62952 0.71564 0.95580 0.91727 0.05812 0.21916 0.13466 1.17450 0.81391 0.75313 0.55207 0.75106 0.85817 0.92881 0.02107 0.09539 0.11168 1.17441 0.81402 0.74116 0.57216 0.90892 0.91774 0.73513 0.10273 0.15613 -0.00984 1.17442 0.81406 0.74054 0.55287 0.84653 0.81316 0.89648 0.06846 0.06947 0.23056 1.17451 0.81399 0.75427 0.56006 0.77253 0.85136 0.88776 0.02851 0.05639 0.14412 1.17443 0.81415 0.77356 0.44521 0.95995 0.80390 0.81529 0.11332 0.11096 0.06099 1.17447 0.81432 0.79149 0.21693 0.82221 0.82867 0.85034 0.20911 0.09646 0.08085 1.17422 0.81427 0.74056 0.51107 0.87611 0.89243 0.89992 0.03668 0.20366 0.19550 1.17448 0.81421 0.78368 0.27034 0.87466 0.83869 0.81785 0.08671 0.10308 0.04499 0.51863 0.27979 0.51816 0.27583 0.51844 0.28040 0.51342 0.26149 0.51385 0.26758 0.51387 0.27209 0.51345 0.26363 0.51454 0.28125 0.51346 0.25720 0.51496 0.28742 0.51470 0.28679 0.51493 0.28716 0.51480 0.28990 0.51498 0.28653 0.51485 0.28763 0.51518 0.25228 0.50707 0.23824 0.51154 0.19151 0.51410 0.24500 0.51353 0.25067 0.50835 0.21450 0.46502 0.15928 0.44379 0.16301 0.50495 0.19511 0.51025 0.25342 0.48415 0.17091 0.49241 0.18440 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 O O O O O O N N N 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 -0.270626 -0.214412 -0.315342 -0.455401 -0.466286 -0.329906 -0.210171 -0.041913 -0.618783 0.279477 -0.099607 -0.103670 -0.100276 -0.534059 -0.520071 -0.524683 -0.448863 -0.448142 -0.449530 0.151836 -0.367054 -0.059773 -0.112543 -0.206561 -0.043496 -0.071768 0.115141 -0.344433 0.191308 0.201586 0.206002 0.201162 0.225094 0.218575 0.214039 0.222919 0.204210 0.229340 0.197620 0.198509 0.197912 0.195299 0.198490 0.197521 0.232547 0.254694 0.296955 0.240900 0.235804 0.277152 0.375699 0.393194 0.299932 0.236327 0.344936 0.323191 0.00000 1.33928728e-01 -9.80505863e-01 -2.44884153e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3404 -2.4922 -6.2243 6.7134 -153.6832 -174.4674 -156.7446 32.3888 31.8388 12.0224 7.9485 -12.8357 4.8872 32.3888 31.8388 12.0224 -46.1183 65.0333 -55.4338 -39.8113 -134.9110 -199.9777 -121.1911 -27.2916 -32.1459 -72.0021 -18805.2561 -1823.7729 -1935.7632 173.0988 194.8866 -855.5279 -382.8961 -1048.3955 -281.0099 -3502.7673 -2785.8669 -516.1018 371.9463 -301.8144 -34.6592 0 -1392.2176713 6.831E-9 2.45E-5 5.9095178,-9.5430193,3.6335015,24.0803114,23.6713959,8.9383613 C01 [X(C20H27N3O6)] 0.1339287 -0.9805059 -2.4488415 @ 0.000032462 -0.000012978 -0.000022486 -0.000011838 0.000007161 -0.000010589 0.000044117 -0.000054381 -0.000065105 -0.000042536 -0.000014299 0.000037864 0.000053991 -0.000048826 -0.000012404 0.000002453 -0.000017420 -0.000028999 0.000022308 -0.000004560 0.000004213 0.000018759 0.000013261 0.000006742 -0.000012648 0.000027227 -0.000018479 0.000026820 0.000005210 -0.000122255 0.000000662 -0.000010607 -0.000009052 0.000011949 0.000019063 0.000008577 0.000003612 -0.000015965 0.000021013 -0.000023875 -0.000016777 -0.000003509 -0.000041741 -0.000030076 0.000041207 0.000004254 0.000025194 0.000046770 0.000009613 -0.000044869 -0.000026481 -0.000001924 0.000012386 -0.000014823 -0.000000561 0.000011178 0.000005493 -0.000006489 -0.000007377 0.000044394 0.000011064 0.000027113 0.000008603 -0.000039816 -0.000002547 0.000038756 0.000031133 0.000004062 -0.000072105 -0.000010967 0.000050785 0.000062770 -0.000072462 0.000056186 0.000012642 -0.000014696 -0.000000360 -0.000013034 -0.000014006 0.000025655 0.000040954 -0.000011611 0.000022487 -0.000024286 -0.000002622 0.000028065 0.000021378 -0.000000139 -0.000011759 -0.000008549 -0.000001478 -0.000021975 0.000010931 -0.000005187 0.000015887 0.000006914 0.000011479 -0.000012328 -0.000026520 0.000007494 -0.000001422 -0.000022309 0.000009119 -0.000009012 -0.000001774 0.000002611 -0.000005225 -0.000005117 -0.000005991 0.000004967 -0.000008888 0.000002385 0.000003013 0.000010417 0.000002758 -0.000018393 -0.000001258 0.000004846 -0.000028108 -0.000008049 0.000001553 -0.000012710 0.000000399 -0.000000623 0.000003744 -0.000009211 -0.000002546 -0.000013254 0.000018219 0.000002944 -0.000009485 0.000013033 -0.000021815 0.000012981 0.000010493 0.000009929 0.000012685 -0.000015471 -0.000015453 -0.000010170 -0.000001146 -0.000008682 -0.000003275 0.000017276 0.000010397 0.000001697 0.000005934 0.000002543 -0.000015815 0.000016081 0.000027827 -0.000024395 0.000014514 0.000001137 -0.000034194 0.000030454 0.000009313 0.000028461 -0.000002529 -0.000000933 0.000031914 -0.000008023 -0.000000994 0.000026848 0.000004006 -0.000007900 0.000035334 0.000002406 378.2304999999997 AuxInfo=1/0/N:28,26,17,18,19,14,15,16,21,11,12,13,22,29,23,24,25,20,27,10,9,8,7,4,5,2,6,1,3/E:(3,4,5)(6,7,8)(10,11,12)/CRV:1.3,2.3,14.3,18.3,19.3,22.2,26.1,27.1/rA:56OO1OOOO1NN2NCCCCCCCCCCC3CCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s10s11;s10s12;s10s13;s11s12;s11s13;s12s13;s1s2s10;s1;s3s21;s4s22;s5s23;s3s7s24;s7;s6s7s8;s26;s8s9s28;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s22;s23;s24;s25;s4;s5;s26;s28;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000272892 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C20H27N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 378.2304999999997 0 1 AuxInfo=1/0/N:28,26,17,18,19,14,15,16,21,11,12,13,22,29,23,24,25,20,27,10,9,8,7,4,5,2,6,1,3/E:(3,4,5)(6,7,8)(10,11,12)/CRV:1.3,2.3,14.3,18.3,19.3,22.2,26.1,27.1/rA:56OO1OOOO1NN2NCCCCCCCCCCC3CCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s10s11;s10s12;s10s13;s11s12;s11s13;s12s13;s1s2s10;s1;s3s21;s4s22;s5s23;s3s7s24;s7;s6s7s8;s26;s8s9s28;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s22;s23;s24;s25;s4;s5;s26;s28;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24322.inp" -scrdir="/scratch/" chk=000272892-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000272892 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 16 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000947 0.000159 0.111150 0.023074 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.803500e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2859.7700640299 344 804 344 108 108 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 56 56 56 1.00e+00 60 F C20H27N3O6 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 0 378.2304999999997 AuxInfo=1/0/N:28,26,17,18,19,14,15,16,21,11,12,13,22,29,23,24,25,20,27,10,9,8,7,4,5,2,6,1,3/E:(3,4,5)(6,7,8)(10,11,12)/CRV:1.3,2.3,14.3,18.3,19.3,22.2,26.1,27.1/rA:56OO1OOOO1NN2NCCCCCCCCCCC3CCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s10s11;s10s12;s10s13;s11s12;s11s13;s12s13;s1s2s10;s1;s3s21;s4s22;s5s23;s3s7s24;s7;s6s7s8;s26;s8s9s28;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s22;s23;s24;s25;s4;s5;s26;s28;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4499229 0.0607098 0.0572547 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= 26106 NPrTT= 133045 LenC2= 19785 LenP2D= 60088. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 1.28D-03 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1391.62812378313 -1391.38936553468 0.238758248455 -1391.99945084106 -0.610085306382 -1392.08412906843 -0.084678227368 -1392.20548609313 -0.121357024708 -1392.21519581616 -0.009709723030 -1392.21742308125 -0.002227265088 -1392.21765521816 -0.000232136905 -1392.21771458434 -0.000059366186 -1392.21772326043 -0.000008676088 -1392.21782485428 -0.000101593852 -1392.21783235040 -0.000007496121 -1392.21783023290 0.000002117502 -1392.21783265904 -0.000002426137 -1392.21783273594 -0.000000076901 -1392.21783273808 -0.000000002136 -1392.21783273833 -0.000000000257 -1392.21783273838 -0.000000000049 -1392.21783273838 0.000000000004 -1392.21783274 19 1.385687497901e+03 -8.971746604932e+03 3.334071210263e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 378370 IEndB= 378370 NGot= 402653184 MDV= 402410135 LenX= 402410135 LenY= 402291358 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 402652276 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= 620000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.55D-14 1.00D-09 XBig12= 3.80D+02 7.80D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.55D-14 1.00D-09 XBig12= 1.48D+02 2.79D+00. 168 vectors produced by pass 2 Test12= 2.55D-14 1.00D-09 XBig12= 7.70D-01 8.55D-02. 168 vectors produced by pass 3 Test12= 2.55D-14 1.00D-09 XBig12= 4.85D-04 1.21D-03. 116 vectors produced by pass 4 Test12= 2.55D-14 1.00D-09 XBig12= 6.59D-08 1.96D-05. 9 vectors produced by pass 5 Test12= 2.55D-14 1.00D-09 XBig12= 9.47D-12 3.30D-07. 3 vectors produced by pass 6 Test12= 2.55D-14 1.00D-09 XBig12= 3.22D-15 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 800 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.795 -26.971 243.437 18.690 1.871 180.186 469.234 -51.406 479.374 45.613 16.996 333.454 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13172.600S 2018-03-14T03:19:21.000+01:00 -18.81066 -18.79633 -18.76430 -18.75598 -18.75125 -18.74718 -14.07924 -14.04375 -14.00297 -10.03786 -10.02626 -10.01608 -10.01111 -9.98054 -9.97049 -9.96963 -9.96586 -9.96201 -9.93468 -9.92474 -9.89908 -9.89825 -9.89623 -9.89408 -9.89340 -9.88691 -9.88657 -9.88607 -9.88522 -1.01056 -0.99086 -0.96872 -0.94222 -0.93373 -0.91349 -0.90829 -0.88603 -0.82409 -0.79221 -0.74140 -0.72995 -0.70939 -0.69568 -0.69351 -0.69215 -0.64950 -0.62344 -0.61102 -0.60043 -0.59817 -0.57123 -0.56416 -0.54447 -0.53049 -0.52380 -0.52120 -0.50965 -0.49808 -0.49172 -0.48355 -0.47066 -0.46964 -0.45846 -0.44797 -0.43550 -0.43181 -0.42268 -0.41548 -0.41079 -0.40528 -0.40175 -0.40049 -0.39981 -0.39740 -0.39431 -0.38166 -0.37520 -0.36741 -0.36284 -0.35866 -0.35747 -0.34875 -0.34417 -0.34388 -0.34103 -0.33642 -0.32602 -0.31913 -0.30901 -0.29481 -0.28965 -0.28742 -0.28484 -0.28424 -0.28275 -0.27775 -0.26923 -0.26032 -0.24338 -0.24127 -0.24104 -0.23487 -0.23339 -0.23002 -0.22589 -0.22419 -0.22174 -0.21254 -0.08324 -0.05103 -0.04815 0.00467 0.03656 0.03938 0.05554 0.05727 0.06757 0.07600 0.08546 0.08564 0.09287 0.09579 0.10207 0.10343 0.10526 0.11246 0.11402 0.11816 0.11928 0.12265 0.12922 0.13013 0.13264 0.13602 0.14086 0.14323 0.14573 0.14996 0.15579 0.15898 0.16446 0.17124 0.17227 0.17647 0.18481 0.18809 0.19036 0.19423 0.19630 0.20012 0.20169 0.20469 0.20564 0.20872 0.21427 0.21595 0.21939 0.22588 0.22778 0.22837 0.23352 0.23488 0.23880 0.24501 0.25221 0.25658 0.26628 0.27318 0.27562 0.27901 0.27979 0.28725 0.28970 0.29440 0.30326 0.30541 0.30586 0.31233 0.32208 0.32715 0.33369 0.33678 0.34246 0.34848 0.35110 0.35155 0.35591 0.36153 0.36681 0.37343 0.37689 0.37936 0.38925 0.39480 0.39841 0.40361 0.40651 0.41057 0.41180 0.42262 0.43247 0.44472 0.44816 0.45195 0.45924 0.46359 0.46898 0.47433 0.47666 0.48474 0.49117 0.49469 0.50091 0.50393 0.50553 0.50962 0.51301 0.52238 0.52579 0.53728 0.54216 0.55036 0.55140 0.55637 0.56126 0.57528 0.59221 0.61377 0.63079 0.63597 0.66186 0.67054 0.68130 0.68638 0.69817 0.70429 0.70796 0.71831 0.73255 0.75075 0.75804 0.77044 0.78635 0.78855 0.79587 0.81097 0.81563 0.81933 0.82381 0.83793 0.84320 0.84564 0.86740 0.87465 0.88061 0.88705 0.90130 0.90829 0.92297 0.93905 0.94256 0.94818 0.94921 0.95704 0.96856 0.97701 0.98789 0.99638 1.00995 1.01905 1.02699 1.03754 1.04707 1.05240 1.05625 1.06808 1.07128 1.09364 1.09770 1.11006 1.11553 1.12360 1.14056 1.15069 1.16597 1.18050 1.18736 1.19345 1.19704 1.20520 1.21899 1.22664 1.23685 1.24226 1.25443 1.27624 1.28283 1.29810 1.32368 1.34131 1.37517 1.38092 1.39232 1.41986 1.45729 1.47464 1.49387 1.50442 1.53284 1.67118 1.71039 1.73258 1.77877 1.81176 1.82338 22.29926 22.40283 22.40977 22.43840 22.49268 22.50408 22.53312 22.55497 22.59424 22.59882 22.60784 22.62971 22.64031 22.66826 22.67911 22.68188 22.68843 22.69941 22.70436 22.72352 31.44486 31.46273 31.53703 41.52003 41.53221 41.54315 41.55730 41.55904 41.57950 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 O O O O O O N N N 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 -0.270682 -0.214422 -0.315310 -0.455359 -0.466288 -0.329973 -0.210126 -0.041921 -0.618673 0.278031 -0.100105 -0.103248 -0.100168 -0.533254 -0.519627 -0.524173 -0.448819 -0.448078 -0.450161 0.151971 -0.367067 -0.059493 -0.112819 -0.206421 -0.043700 -0.071634 0.115115 -0.344335 0.191152 0.201710 0.205927 0.201151 0.225001 0.218489 0.214027 0.222836 0.204222 0.229359 0.197625 0.198531 0.197896 0.195335 0.198620 0.197658 0.232564 0.254665 0.296799 0.240920 0.235760 0.277315 0.375694 0.393195 0.299852 0.236304 0.344936 0.323194 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O O N N N C C C C C C C C C C C C C C C C C C C C -0.270682 -0.214422 -0.315310 -0.079665 -0.073093 -0.329973 -0.210126 -0.041921 0.049456 0.278031 0.101605 0.102679 0.100983 -0.089763 -0.082764 -0.090592 -0.052663 -0.054847 -0.053883 0.151971 0.120162 0.237306 0.128101 0.029339 0.233615 0.228219 0.115115 -0.108031 0.191152 0.00000 3.66821888e-01 -2.45158273e+00 9.11681215e-01 3.27795189e+02 -2.69709880e+01 2.43437389e+02 1.86895665e+01 1.87094254e+00 1.80185976e+02 -5.4798 0.0003 0.0008 0.0011 5.3333 9.0193 16.2668 22.1023 33.7589 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7547 21.2841 29.6724 42.4402 45.1254 51.2469 66.1256 91.7597 119.0964 132.6416 169.4400 183.1193 204.9988 218.1667 227.6293 255.8816 271.5193 288.3452 297.4950 302.8950 322.0804 333.9504 340.5514 360.3002 377.8844 390.1012 396.9595 412.3127 423.2311 426.9336 437.0361 455.3303 463.9180 468.7389 497.8190 526.5582 539.0842 560.4264 573.6408 575.9519 609.5110 641.0328 642.1820 643.8483 665.5367 695.4775 695.5044 716.0668 726.0229 746.7748 750.5954 765.5313 784.1157 807.7081 816.3126 816.4654 841.2492 844.1363 855.8558 873.0042 876.2559 878.8510 902.7892 916.5464 932.9792 937.9670 942.2679 949.8789 970.0351 973.4986 975.7442 981.5362 982.5491 1014.9695 1024.9130 1029.0658 1041.2440 1042.5551 1052.1543 1053.3837 1065.8288 1072.5297 1093.1597 1102.5680 1103.9065 1104.7162 1108.5523 1110.4350 1113.5214 1166.0634 1172.3404 1180.5530 1190.9792 1193.8424 1222.9080 1225.0986 1249.3002 1251.1926 1252.5273 1262.0832 1268.0168 1285.0353 1286.9527 1290.5519 1291.6617 1306.4943 1308.2563 1309.8128 1314.0112 1314.8344 1325.0537 1333.0452 1339.8798 1342.4690 1342.9150 1352.8092 1357.5278 1360.1040 1360.5921 1364.5153 1391.3402 1405.9872 1452.9725 1453.2425 1455.2247 1463.6046 1466.5973 1469.2536 1475.1087 1486.2500 1504.8046 1579.1206 1627.0715 1627.1821 1639.1753 2964.8036 2966.5494 2967.7386 2975.4356 2978.4599 2979.9809 2986.5090 2996.3824 2999.7714 3006.5519 3009.0901 3010.2746 3022.5959 3024.0519 3030.9373 3031.7313 3043.1977 3050.0994 3050.9817 3074.2061 3108.9954 3117.1417 3178.9498 3201.5684 3401.9570 3540.1765 3696.8395 6.5210 5.7492 4.2939 5.4385 7.8993 6.6050 5.0904 7.5405 4.6552 4.5079 6.2309 5.8110 5.8199 6.1816 5.3862 6.7780 3.9582 5.0455 1.9826 3.6771 5.1817 2.3386 3.6984 3.3717 3.5808 4.1513 4.7656 2.8866 2.1404 1.7585 3.0282 1.1647 3.3069 1.9493 5.4034 4.7320 5.1946 1.2221 6.8218 1.2681 6.4190 3.9255 5.1906 3.9201 4.2918 3.1941 7.5913 5.3362 5.9972 6.3205 6.9526 3.9937 1.7488 2.7633 1.2181 2.3492 3.6023 4.0996 4.1054 1.5844 1.5562 1.5594 3.0609 2.9389 2.9561 3.0448 2.1527 2.7144 2.2644 1.3458 2.3111 2.8907 3.2354 4.9291 5.5175 2.3684 4.3340 1.9150 1.7464 1.8035 4.5665 2.1642 2.9104 1.5306 1.3661 1.3741 1.9659 1.0495 1.0230 3.3061 1.9244 1.2124 1.3156 1.4222 2.5288 1.5887 1.2904 1.4815 1.2932 1.7399 1.3674 1.7594 1.2082 1.8413 1.8662 2.0346 1.2392 1.3287 1.5922 1.5150 1.3165 1.3221 1.3493 1.4537 1.4789 1.4299 1.5609 1.4751 1.3923 2.0237 1.7238 1.5802 1.0981 1.0846 1.0814 1.0905 1.0911 1.0918 4.6165 1.0897 4.3810 2.8773 5.0613 2.1579 5.8262 1.0638 1.0610 1.0615 1.0630 1.0628 1.0837 1.0647 1.0821 1.0807 1.0857 1.0864 1.0822 1.1028 1.1029 1.1014 1.0576 1.1018 1.1013 1.1016 1.0877 1.1082 1.0668 1.0898 1.0992 1.0640 1.0455 1.1045 0.0008 0.0015 0.0022 0.0058 0.0095 0.0102 0.0131 0.0374 0.0389 0.0467 0.1054 0.1148 0.1441 0.1734 0.1644 0.2615 0.1719 0.2472 0.1034 0.1988 0.3167 0.1537 0.2527 0.2579 0.3013 0.3722 0.4424 0.2891 0.2259 0.1888 0.3408 0.1423 0.4193 0.2523 0.7890 0.7730 0.8894 0.2262 1.3226 0.2478 1.4050 0.9504 1.2612 0.9575 1.1200 0.9103 2.1635 1.6121 1.8625 2.0767 2.3079 1.3790 0.6335 1.0622 0.4783 0.9227 1.5020 1.7211 1.7717 0.7115 0.7040 0.7097 1.4698 1.4546 1.5160 1.5783 1.1261 1.4430 1.2554 0.7515 1.2964 1.6408 1.8403 2.9917 3.4148 1.4777 2.7685 1.2264 1.1391 1.1791 3.0564 1.4668 2.0491 1.0963 0.9808 0.9880 1.4234 0.7625 0.7473 2.6486 1.5583 0.9956 1.0995 1.1943 2.2282 1.4048 1.1866 1.3664 1.1953 1.6329 1.2954 1.7118 1.1790 1.8069 1.8345 2.0462 1.2496 1.3431 1.6198 1.5431 1.3619 1.3842 1.4273 1.5436 1.5714 1.5418 1.6948 1.6077 1.5186 2.2200 1.9660 1.8405 1.3659 1.3496 1.3493 1.3764 1.3827 1.3886 5.9185 1.4182 5.8450 4.2273 7.8945 3.3663 9.2234 5.5093 5.5016 5.5083 5.5449 5.5550 5.6699 5.5950 5.7243 5.7299 5.7825 5.7958 5.7778 5.9364 5.9424 5.9616 5.7275 6.0118 6.0364 6.0414 6.0567 6.3109 6.1070 6.4891 6.6381 7.2555 7.7200 8.8937 0.5847 0.7324 2.0729 0.9780 2.3451 1.2428 0.6409 3.4797 0.8280 0.2241 17.6130 0.3981 6.5014 7.2000 2.7369 6.2645 8.4592 14.0648 0.0598 2.7623 4.4894 0.4568 23.9908 3.4623 3.3697 12.8707 0.1107 7.0994 2.7229 0.5119 3.3514 141.5427 44.0650 0.5776 1.9462 7.9005 8.3753 148.4368 17.3785 143.6061 6.1523 1.3524 13.7743 1.5818 8.2399 0.5075 5.5625 19.0214 6.8446 2.6543 6.2336 4.1871 70.3793 3.0939 110.9301 12.0124 5.4761 28.6173 8.4779 0.1089 0.6889 0.1478 19.2372 19.5623 0.6938 4.9899 0.2158 26.8635 5.2731 10.7474 10.3466 78.7891 104.2723 147.0561 306.4270 33.0740 59.5038 0.6082 0.3178 0.7969 48.5779 44.7300 23.2663 10.0690 5.4048 1.7137 24.7878 1.6835 0.2537 237.6007 20.2378 0.8650 47.0874 12.7093 57.5187 1.3835 9.1843 2.1761 92.4900 1.5927 72.1481 0.3246 11.0951 0.3418 0.4612 1.6509 1.9775 0.8217 0.0771 0.6853 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