Gaussian 09 GINC-KIMIK2023 CBGUSER 000205630 EM64L-G09RevD.01 15-Nov-2017 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 324.24759999999975 0 1 AuxInfo=1/0/N:23,24,11,12,13,14,19,20,21,22,7,8,25,26,15,16,17,18,5,6,9,10,3,4,1,2/E:(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)/CRV:13.3,14.3,25.1,26.1/rA:58O1O1NNCCCCCCCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;s5;s5;s6;s6;s11;s12;s13;s14;s9s15;s9s16;s10s17;s10s18;s15s16;s17s18;s1s3;s2s4;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s3;s4;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18260.inp" -scrdir="/scratch/" chk=000205630.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000205630 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 25 26 9 25 55 10 26 56 6 7 11 12 8 13 14 9 27 28 10 29 30 19 20 21 22 15 31 32 16 33 34 17 35 36 18 37 38 19 23 39 20 23 40 21 24 41 22 24 42 43 44 45 46 47 48 49 50 51 52 53 54 57 58 1.2203 1.2203 1.5019 1.3949 1.0149 1.5019 1.3949 1.0149 1.5753 1.5548 1.552 1.552 1.5548 1.552 1.552 1.55 1.1053 1.1046 1.55 1.1053 1.1046 1.5474 1.5473 1.5473 1.5474 1.5428 1.1049 1.1053 1.5429 1.1054 1.1044 1.5429 1.1054 1.1044 1.5428 1.1049 1.1053 1.5409 1.5429 1.1136 1.5409 1.5428 1.1135 1.5409 1.5428 1.1135 1.5409 1.5429 1.1136 1.1099 1.1019 1.1016 1.1102 1.1016 1.1102 1.1099 1.1019 1.1031 1.1051 1.1031 1.1051 1.1031 1.1031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 9 9 25 10 10 26 6 6 6 7 7 11 5 5 5 8 8 13 5 5 5 9 9 27 6 6 6 10 10 29 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 15 15 31 5 5 5 16 16 33 6 6 6 17 17 35 6 6 6 18 18 37 11 11 11 19 19 23 12 12 12 20 20 23 13 13 13 21 21 24 14 14 14 22 22 24 9 9 9 15 15 43 9 9 9 16 16 45 10 10 10 17 17 47 10 10 10 18 18 49 15 15 15 16 16 51 17 17 17 18 18 53 1 1 3 2 2 4 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 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 26 26 26 25 55 55 26 56 56 7 11 12 11 12 12 8 13 14 13 14 14 9 27 28 27 28 28 10 29 30 29 30 30 7 19 20 19 20 20 8 21 22 21 22 22 15 31 32 31 32 32 16 33 34 33 34 34 17 35 36 35 36 36 18 37 38 37 38 38 19 23 39 23 39 39 20 23 40 23 40 40 21 24 41 24 41 41 22 24 42 24 42 42 15 43 44 43 44 44 16 45 46 45 46 46 17 47 48 47 48 48 18 49 50 49 50 50 16 51 52 51 52 52 18 53 54 53 54 54 3 57 57 4 58 58 123.6846 116.7827 119.5262 123.6846 116.7827 119.5263 110.4423 110.585 110.7736 108.2515 108.313 108.3916 110.4423 110.7738 110.585 108.3131 108.2514 108.3916 110.0188 109.6149 109.743 110.3683 110.3552 106.6829 110.0189 109.6149 109.743 110.3683 110.3553 106.6828 108.0118 109.6097 109.6798 109.8687 109.8474 109.7978 108.0118 109.6797 109.6097 109.8475 109.8686 109.7978 110.7025 110.3009 110.1129 109.8276 109.7324 106.0603 110.6841 110.0616 110.37 109.7097 109.8047 106.1086 110.6841 110.0615 110.37 109.7096 109.8047 106.1087 110.7025 110.3009 110.1128 109.8276 109.7324 106.0603 109.7318 109.6624 109.2645 109.5496 109.1668 109.4506 109.7471 109.6333 109.2714 109.5694 109.1616 109.4428 109.7471 109.6333 109.2713 109.5694 109.1617 109.4428 109.7318 109.6625 109.2644 109.5495 109.1668 109.4505 108.6925 109.6535 110.9774 110.5252 110.8435 106.1365 108.7014 110.9814 109.6438 110.896 110.5047 106.0999 108.7014 110.9814 109.6437 110.896 110.5047 106.0999 108.6925 109.6536 110.9774 110.5252 110.8435 106.1364 109.2363 110.455 110.1844 110.4633 110.1851 106.2888 109.2364 110.4633 110.1851 110.4549 110.1844 106.2888 122.6463 123.0343 114.3192 122.6464 123.0343 114.3192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 25 25 25 55 55 55 9 9 55 55 26 26 26 56 56 56 10 10 56 56 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 11 11 11 5 5 5 13 13 13 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 8 8 8 13 13 13 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 3 3 3 7 7 7 20 20 20 3 3 3 7 7 7 19 19 19 4 4 4 8 8 8 22 22 22 4 4 4 8 8 8 21 21 21 5 5 5 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 6 6 6 37 37 37 38 38 38 11 11 11 23 23 23 39 39 39 11 11 11 19 19 19 39 39 39 12 12 12 23 23 23 40 40 40 12 12 12 20 20 20 40 40 40 13 13 13 24 24 24 41 41 41 13 13 13 21 21 21 41 41 41 14 14 14 24 24 24 42 42 42 14 14 14 22 22 22 42 42 42 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 25 25 25 25 10 10 10 10 10 10 26 26 26 26 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 7 19 20 7 19 20 1 57 1 57 8 21 22 8 21 22 2 58 2 58 8 13 14 8 13 14 8 13 14 9 27 28 9 27 28 9 27 28 15 31 32 15 31 32 15 31 32 16 33 34 16 33 34 16 33 34 10 29 30 10 29 30 10 29 30 17 35 36 17 35 36 17 35 36 18 37 38 18 37 38 18 37 38 3 19 20 3 19 20 3 19 20 4 21 22 4 21 22 4 21 22 15 43 44 15 43 44 15 43 44 16 45 46 16 45 46 16 45 46 17 47 48 17 47 48 17 47 48 18 49 50 18 49 50 18 49 50 19 23 39 19 23 39 19 23 39 20 23 40 20 23 40 20 23 40 21 24 41 21 24 41 21 24 41 22 24 42 22 24 42 22 24 42 9 43 44 9 43 44 9 43 44 16 51 52 16 51 52 16 51 52 9 45 46 9 45 46 9 45 46 15 51 52 15 51 52 15 51 52 10 47 48 10 47 48 10 47 48 18 53 54 18 53 54 18 53 54 10 49 50 10 49 50 10 49 50 17 53 54 17 53 54 17 53 54 179.474 -60.8414 59.7746 -1.4524 118.2321 -121.1518 -0.4387 179.6776 -179.4881 0.6281 179.4746 59.7752 -60.8408 -1.452 -121.1514 118.2325 -0.4387 179.6777 -179.488 0.6285 -60.2871 59.7153 179.9097 179.9095 -60.0881 60.1063 59.7152 179.7176 -60.088 -179.883 -58.3426 58.51 -58.6831 62.8573 179.7099 58.6457 -179.814 -62.9613 -179.9503 58.2856 -58.4322 58.9382 -62.8259 -179.5438 -58.3401 179.8958 63.178 179.8752 58.4319 -58.3553 -58.8579 179.6989 62.9116 58.381 -63.0623 -179.8496 -179.883 -58.3425 58.51 58.6455 -179.814 -62.9615 -58.6832 62.8572 179.7097 179.8752 58.432 -58.3554 -58.8578 179.699 62.9117 58.3809 -63.0623 -179.8496 -179.9504 58.2855 -58.4322 58.9382 -62.8259 -179.5437 -58.3401 179.8958 63.1781 179.9694 60.4484 -60.437 58.8796 -60.6414 178.4732 -58.7892 -178.3102 60.8044 179.9696 -60.4369 60.4486 58.8797 178.4732 -60.6413 -58.7891 60.8045 -178.3101 -178.8538 60.2241 -56.7121 -60.3136 178.7643 61.8281 60.6018 -60.3203 -177.2565 178.9235 56.7078 -60.1799 60.3537 -61.862 -178.7498 -60.5745 177.2098 60.3221 178.9235 56.7078 -60.1799 60.3536 -61.8621 -178.7498 -60.5745 177.2098 60.3221 -178.8538 60.224 -56.7121 -60.3136 178.7642 61.8281 60.6018 -60.3204 -177.2565 -60.487 59.8886 179.8534 61.5548 -178.0695 -58.1048 177.771 -61.8533 58.1114 60.4247 -59.9668 -179.9085 -177.9247 61.6838 -58.2579 -61.6765 177.9321 57.9904 60.4247 -59.9668 -179.9085 -177.9248 61.6837 -58.2579 -61.6765 177.9321 57.9904 -60.487 59.8886 179.8533 61.5547 -178.0696 -58.1049 177.771 -61.8533 58.1114 60.0611 -179.5547 -62.1619 -60.3831 60.0011 177.3939 179.7804 -59.8354 57.5574 -59.8633 61.8288 178.9619 60.623 -177.6849 -60.5518 -179.7144 -58.0223 59.1108 -60.093 62.1745 179.5417 60.3372 -177.3952 -60.028 -179.8269 -57.5594 59.8078 59.8973 -61.7897 -178.9283 -60.6022 177.7108 60.5722 179.7342 58.0472 -59.0914 -60.093 62.1745 179.5418 60.3372 -177.3953 -60.028 -179.8269 -57.5593 59.8079 59.8973 -61.7897 -178.9282 -60.6022 177.7108 60.5723 179.7341 58.0472 -59.0914 60.0611 -179.5547 -62.1619 -60.3831 60.0011 177.3939 179.7804 -59.8353 57.5574 -59.8633 61.8287 178.9618 60.6231 -177.6849 -60.5518 -179.7144 -58.0223 59.1108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 348 348 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 58 58 58 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= 24310 NPrTT= 121920 LenC2= 21494 LenP2D= 67796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 7.01D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 348 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00343 0.00354 0.00358 0.00892 0.00896 0.00903 0.00908 0.00909 0.00910 0.00913 0.00975 0.01049 0.01050 0.01054 0.01059 0.01101 0.01105 0.01759 0.01759 0.01766 0.02752 0.02767 0.02769 0.02910 0.03940 0.03965 0.04117 0.04148 0.04169 0.04231 0.04318 0.04377 0.04384 0.04393 0.04483 0.04534 0.04560 0.04598 0.04603 0.04634 0.04670 0.04706 0.04787 0.04831 0.04832 0.04889 0.05030 0.05041 0.05101 0.05217 0.05223 0.05265 0.05279 0.05379 0.06133 0.06281 0.06321 0.06388 0.06483 0.06606 0.06868 0.07125 0.07163 0.07304 0.07333 0.07624 0.07632 0.07641 0.07656 0.07659 0.07664 0.07826 0.07875 0.07938 0.08042 0.08055 0.08065 0.08093 0.08122 0.08185 0.08273 0.08492 0.08723 0.08902 0.09006 0.09183 0.09275 0.09294 0.09547 0.09636 0.09786 0.10143 0.10722 0.14825 0.14867 0.14894 0.15272 0.15488 0.15800 0.15999 0.16000 0.21720 0.22000 0.22000 0.23833 0.24191 0.24377 0.24454 0.24461 0.24506 0.24539 0.24543 0.24702 0.24868 0.24984 0.25348 0.25491 0.25708 0.25756 0.25904 0.26097 0.27371 0.27894 0.27904 0.27928 0.28079 0.28082 0.28116 0.28361 0.29981 0.31113 0.31956 0.32176 0.32226 0.32228 0.32229 0.32505 0.32576 0.32608 0.32614 0.32882 0.33097 0.33104 0.33107 0.33122 0.33128 0.33135 0.33144 0.33164 0.33171 0.33174 0.33197 0.33263 0.33338 0.33342 0.33345 0.33473 0.33476 0.33496 0.33500 0.33830 0.34163 0.43964 0.45162 0.45276 0.46476 0.82310 0.95254 RFO step: Lambda=-5.06280110D-08. 1 2 0.00136810 0.00000069 0.00000037 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 2.39040 2.39040 2.81855 2.60396 1.93481 2.81855 2.60396 1.93481 3.03019 2.95459 2.95626 2.95755 2.95459 2.95755 2.95626 2.93845 2.09342 2.09756 2.93845 2.09342 2.09756 2.93834 2.93723 2.93723 2.93834 2.93272 2.09362 2.09015 2.93432 2.09310 2.09242 2.93432 2.09310 2.09242 2.93272 2.09362 2.09015 2.92775 2.92963 2.09356 2.92914 2.92854 2.09364 2.92914 2.92854 2.09364 2.92775 2.92963 2.09356 2.08709 2.09439 2.09468 2.08712 2.09468 2.08712 2.08709 2.09439 2.09457 2.09275 2.09457 2.09275 2.11093 2.11093 2.19449 2.04565 2.04297 2.19449 2.04565 2.04297 1.94196 1.94288 1.95273 1.87353 1.87524 1.87361 1.94196 1.95273 1.94288 1.87524 1.87353 1.87361 1.95426 1.91749 1.92180 1.88670 1.90240 1.87933 1.95426 1.91749 1.92180 1.88670 1.90240 1.87933 1.87096 1.93362 1.93409 1.90016 1.91399 1.91035 1.87096 1.93409 1.93362 1.91399 1.90016 1.91035 1.94509 1.92395 1.91841 1.91019 1.89400 1.87045 1.94366 1.92137 1.92610 1.91039 1.88944 1.87117 1.94366 1.92137 1.92610 1.91039 1.88944 1.87117 1.94509 1.92395 1.91841 1.91019 1.89400 1.87045 1.92368 1.90827 1.90159 1.91300 1.90317 1.91406 1.91009 1.92220 1.90156 1.91264 1.90286 1.91432 1.91009 1.92220 1.90156 1.91264 1.90286 1.91432 1.92368 1.90827 1.90159 1.91300 1.90317 1.91406 1.90343 1.90833 1.90676 1.93693 1.92808 1.87999 1.90402 1.90836 1.90676 1.92721 1.93823 1.87892 1.90402 1.90836 1.90676 1.92721 1.93823 1.87892 1.90343 1.90833 1.90676 1.93693 1.92808 1.87999 1.89992 1.92202 1.92374 1.92283 1.92148 1.87393 1.89992 1.92283 1.92148 1.92202 1.92374 1.87393 2.19739 2.13566 1.95014 2.19739 2.13566 1.95014 -3.13663 -1.06557 1.05849 -0.00885 2.06220 -2.09693 -0.00604 3.13628 -3.13383 0.00849 -3.13662 1.05849 -1.06556 -0.00885 -2.09692 2.06220 -0.00604 3.13627 -3.13382 0.00849 -1.20255 0.89527 2.99165 2.99165 -1.19371 0.90267 0.89527 2.99309 -1.19371 3.13937 -1.04716 1.01988 -1.01409 1.08256 -3.13358 0.99633 3.09299 -1.12316 3.12353 0.99884 -1.05918 0.99438 -1.13030 3.09486 -1.01713 3.14137 1.08335 3.13644 1.01423 -1.04780 -1.01037 -3.13257 1.08858 1.00001 -1.12220 3.09896 3.13937 -1.04716 1.01988 0.99633 3.09299 -1.12316 -1.01409 1.08256 -3.13358 3.13644 1.01423 -1.04780 -1.01037 -3.13257 1.08858 1.00001 -1.12220 3.09896 3.12353 0.99884 -1.05918 0.99438 -1.13030 3.09486 -1.01713 3.14137 1.08335 -3.13224 1.05837 -1.03133 1.03642 -1.05616 3.13732 -1.00162 -3.09420 1.09929 -3.13224 -1.03133 1.05837 1.03642 3.13732 -1.05616 -1.00162 1.09929 -3.09420 -3.09665 1.06576 -0.98770 -1.04336 3.11905 1.06560 1.04860 -1.07218 -3.12563 3.09715 0.98791 -1.06427 1.03506 -1.07417 -3.12636 -1.04839 3.12557 1.07338 3.09715 0.98792 -1.06427 1.03506 -1.07417 -3.12636 -1.04839 3.12557 1.07338 -3.09665 1.06576 -0.98770 -1.04336 3.11905 1.06560 1.04860 -1.07218 -3.12563 -1.03922 1.06468 -3.12684 1.09342 -3.08586 -0.99420 3.12919 -1.05010 1.04156 1.06392 -1.03977 -3.14015 -3.09069 1.08880 -1.01158 -1.05652 3.12298 1.02260 1.06392 -1.03977 -3.14015 -3.09069 1.08880 -1.01158 -1.05652 3.12298 1.02260 -1.03922 1.06468 -3.12684 1.09342 -3.08586 -0.99420 3.12919 -1.05010 1.04156 1.04404 -3.13584 -1.05183 -1.05702 1.04629 3.13030 3.13070 -1.04918 1.03484 -1.04885 1.06086 3.12523 1.06156 -3.11192 -1.04754 -3.13282 -1.02312 1.04126 -1.05296 1.04471 3.12767 1.05655 -3.12896 -1.04600 -3.13126 -1.03359 1.04937 1.04139 -1.06782 -3.13131 -1.06076 3.11321 1.04972 3.13406 1.02485 -1.03864 -1.05296 1.04471 3.12767 1.05655 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3.12881 -1.05048 1.04123 1.04407 -3.13583 -1.05180 -1.05707 1.04622 3.13025 3.13067 -1.04923 1.03480 -1.04876 1.06094 3.12530 1.06159 -3.11189 -1.04753 -3.13279 -1.02308 1.04128 -1.05293 1.04474 3.12767 1.05649 -3.12902 -1.04608 -3.13131 -1.03364 1.04930 1.04145 -1.06777 -3.13127 -1.06075 3.11321 1.04972 3.13408 1.02485 -1.03865 -1.05293 1.04474 3.12767 1.05649 -3.12902 -1.04608 -3.13131 -1.03364 1.04930 1.04145 -1.06777 -3.13127 -1.06075 3.11321 1.04972 3.13408 1.02485 -1.03865 1.04407 -3.13583 -1.05180 -1.05707 1.04622 3.13025 3.13067 -1.04923 1.03480 -1.04876 1.06094 3.12530 1.06159 -3.11189 -1.04753 -3.13279 -1.02308 1.04128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.005062 0.001368 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.037132e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 25 26 9 25 55 10 26 56 6 7 11 12 8 13 14 9 27 28 10 29 30 19 20 21 22 15 31 32 16 33 34 17 35 36 18 37 38 19 23 39 20 23 40 21 24 41 22 24 42 43 44 45 46 47 48 49 50 51 52 53 54 57 58 1.2649 1.2649 1.4915 1.378 1.0239 1.4915 1.378 1.0239 1.6035 1.5635 1.5644 1.5651 1.5635 1.5651 1.5644 1.555 1.1078 1.11 1.555 1.1078 1.11 1.5549 1.5543 1.5543 1.5549 1.5519 1.1079 1.1061 1.5528 1.1076 1.1073 1.5528 1.1076 1.1073 1.5519 1.1079 1.1061 1.5493 1.5503 1.1079 1.55 1.5497 1.1079 1.55 1.5497 1.1079 1.5493 1.5503 1.1079 1.1044 1.1083 1.1085 1.1045 1.1085 1.1045 1.1044 1.1083 1.1084 1.1074 1.1084 1.1074 1.1171 1.1171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 9 9 25 10 10 26 6 6 6 7 7 11 5 5 5 8 8 13 5 5 5 9 9 27 6 6 6 10 10 29 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 15 15 31 5 5 5 16 16 33 6 6 6 17 17 35 6 6 6 18 18 37 11 11 11 19 19 23 12 12 12 20 20 23 13 13 13 21 21 24 14 14 14 22 22 24 9 9 9 15 15 43 9 9 9 16 16 45 10 10 10 17 17 47 10 10 10 18 18 49 15 15 15 16 16 51 17 17 17 18 18 53 1 1 3 2 2 4 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 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 26 26 26 25 55 55 26 56 56 7 11 12 11 12 12 8 13 14 13 14 14 9 27 28 27 28 28 10 29 30 29 30 30 7 19 20 19 20 20 8 21 22 21 22 22 15 31 32 31 32 32 16 33 34 33 34 34 17 35 36 35 36 36 18 37 38 37 38 38 19 23 39 23 39 39 20 23 40 23 40 40 21 24 41 24 41 41 22 24 42 24 42 42 15 43 44 43 44 44 16 45 46 45 46 46 17 47 48 47 48 48 18 49 50 49 50 50 16 51 52 51 52 52 18 53 54 53 54 54 3 57 57 4 58 58 125.7351 117.2071 117.0534 125.7351 117.2071 117.0534 111.2661 111.319 111.8832 107.3453 107.4433 107.3497 111.2661 111.8831 111.3191 107.4433 107.3453 107.3497 111.9708 109.8641 110.1108 108.0999 108.9996 107.6778 111.9708 109.8641 110.1108 108.0999 108.9996 107.6778 107.1983 110.7882 110.8154 108.8709 109.6636 109.4552 107.1983 110.8154 110.7882 109.6636 108.8709 109.4552 111.4455 110.2342 109.9168 109.4459 108.518 107.1689 111.3637 110.0864 110.3574 109.4573 108.2567 107.2102 111.3637 110.0864 110.3574 109.4573 108.2567 107.2102 111.4455 110.2342 109.9168 109.4459 108.518 107.1689 110.2188 109.3355 108.9531 109.6068 109.0437 109.6676 109.4401 110.1341 108.9512 109.5865 109.0258 109.6824 109.4401 110.1341 108.9512 109.5865 109.0258 109.6824 110.2188 109.3355 108.9531 109.6068 109.0437 109.6676 109.0588 109.339 109.2491 110.9779 110.4706 107.7153 109.0921 109.3409 109.2492 110.4208 111.0526 107.6543 109.0921 109.3409 109.2492 110.4208 111.0526 107.6543 109.0588 109.339 109.2491 110.9779 110.4706 107.7153 108.8571 110.1239 110.222 110.17 110.0927 107.3683 108.8571 110.17 110.0927 110.1239 110.222 107.3683 125.9009 122.3642 111.7349 125.9009 122.3642 111.7349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 25 25 25 55 55 55 9 9 55 55 26 26 26 56 56 56 10 10 56 56 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 11 11 11 5 5 5 13 13 13 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 8 8 8 13 13 13 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 3 3 3 7 7 7 20 20 20 3 3 3 7 7 7 19 19 19 4 4 4 8 8 8 22 22 22 4 4 4 8 8 8 21 21 21 5 5 5 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 6 6 6 37 37 37 38 38 38 11 11 11 23 23 23 39 39 39 11 11 11 19 19 19 39 39 39 12 12 12 23 23 23 40 40 40 12 12 12 20 20 20 40 40 40 13 13 13 24 24 24 41 41 41 13 13 13 21 21 21 41 41 41 14 14 14 24 24 24 42 42 42 14 14 14 22 22 22 42 42 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 25 25 25 25 10 10 10 10 10 10 26 26 26 26 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 7 19 20 7 19 20 1 57 1 57 8 21 22 8 21 22 2 58 2 58 8 13 14 8 13 14 8 13 14 9 27 28 9 27 28 9 27 28 15 31 32 15 31 32 15 31 32 16 33 34 16 33 34 16 33 34 10 29 30 10 29 30 10 29 30 17 35 36 17 35 36 17 35 36 18 37 38 18 37 38 18 37 38 3 19 20 3 19 20 3 19 20 4 21 22 4 21 22 4 21 22 15 43 44 15 43 44 15 43 44 16 45 46 16 45 46 16 45 46 17 47 48 17 47 48 17 47 48 18 49 50 18 49 50 18 49 50 19 23 39 19 23 39 19 23 39 20 23 40 20 23 40 20 23 40 21 24 41 21 24 41 21 24 41 22 24 42 22 24 42 22 24 42 9 43 44 9 43 44 9 43 44 16 51 52 16 51 52 16 51 52 9 45 46 9 45 46 9 45 46 15 51 52 15 51 52 15 51 52 10 47 48 10 47 48 10 47 48 18 53 54 18 53 54 18 53 54 10 49 50 10 49 50 10 49 50 17 53 54 17 53 54 17 53 -179.7154 -61.0526 60.6469 -0.5073 118.1555 -120.145 -0.3463 179.6957 -179.5555 0.4865 -179.7152 60.6471 -61.0524 -0.5072 -120.1449 118.1556 -0.3458 179.6953 -179.5549 0.4862 -68.9012 51.2952 171.4088 171.4089 -68.3947 51.7189 51.2953 171.4917 -68.3947 179.8728 -59.9979 58.435 -58.1033 62.026 -179.5412 57.0858 177.2151 -64.3521 178.9648 57.2294 -60.6865 56.974 -64.7614 177.3227 -58.2773 -180.0127 62.0714 179.7045 58.1112 -60.0344 -57.89 -179.4833 62.3711 57.2962 -64.2972 177.5573 179.8728 -59.9979 58.4349 57.0858 177.2151 -64.3521 -58.1033 62.026 -179.5411 179.7045 58.1112 -60.0343 -57.89 -179.4833 62.3712 57.2962 -64.2972 177.5573 178.9649 57.2295 -60.6864 56.974 -64.7614 177.3227 -58.2773 -180.0128 62.0714 -179.464 60.64 -59.0908 59.3822 -60.5138 179.7554 -57.3884 -177.2844 62.9847 -179.464 -59.0909 60.64 59.3822 179.7553 -60.5138 -57.3885 62.9847 -177.2844 -177.4252 61.0634 -56.5908 -59.7801 178.7086 61.0544 60.0802 -61.4312 -179.0854 177.4535 56.6033 -60.9783 59.3047 -61.5455 -179.1272 -60.0681 179.0817 61.5001 177.4536 56.6034 -60.9783 59.3047 -61.5455 -179.1272 -60.0681 179.0817 61.5001 -177.4252 61.0634 -56.5908 -59.7801 178.7086 61.0544 60.0802 -61.4312 -179.0854 -59.5427 61.0019 -179.1549 62.6486 -176.8068 -56.9636 179.2893 -60.1661 59.6771 60.9581 -59.5746 -179.9176 -177.0835 62.3838 -57.9592 -60.5339 178.9333 58.5904 60.9581 -59.5746 -179.9176 -177.0835 62.3838 -57.9592 -60.5339 178.9333 58.5904 -59.5427 61.0019 -179.1549 62.6486 -176.8068 -56.9636 179.2893 -60.1661 59.6771 59.8189 -179.6707 -60.2653 -60.5627 59.9478 179.3532 179.3761 -60.1134 59.292 -60.0947 60.7826 179.0627 60.8229 -178.2999 -60.0198 -179.4975 -58.6202 59.6598 -60.33 59.8577 179.2025 60.5359 -179.2764 -59.9316 -179.4082 -59.2204 60.1244 59.6673 -61.1816 -179.4106 -60.7773 178.3737 60.1447 179.5685 58.7196 -59.5094 -60.33 59.8577 179.2025 60.5359 -179.2764 -59.9316 -179.4082 -59.2205 60.1244 59.6673 -61.1816 -179.4106 -60.7773 178.3737 60.1447 179.5685 58.7196 -59.5094 59.8189 -179.6707 -60.2653 -60.5627 59.9478 179.3532 179.3761 -60.1134 59.292 -60.0947 60.7826 179.0627 60.8229 -178.2999 -60.0198 -179.4975 -58.6202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.24759999999975 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3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 0.0000 -1.0308 0.0000 1.0308 -217.7965 -143.0602 -150.4641 -0.0001 6.9298 0.0000 -47.3562 27.3800 19.9762 -0.0001 6.9298 0.0000 -0.0010 -52.1020 -0.0005 -0.0002 53.8644 0.0011 -0.0002 -15.3189 -0.0002 -30.5377 -12753.8050 -1949.1960 -1276.7550 -0.0081 109.2515 -0.0043 -0.0006 33.1010 -0.0011 -1868.4712 -1770.6589 -523.8195 -0.0024 119.5826 -0.0018 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.24759999999975 AuxInfo=1/0/N:23,24,11,12,13,14,19,20,21,22,7,8,25,26,15,16,17,18,5,6,9,10,3,4,1,2/E:(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)/CRV:13.3,14.3,25.1,26.1/rA:58O1O1NNCCCCCCCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;s5;s5;s6;s6;s11;s12;s13;s14;s9s15;s9s16;s10s17;s10s18;s15s16;s17s18;s1s3;s2s4;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s3;s4;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4468081 0.1164154 0.1090483 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= 304 307 308 308 308 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 24310 NPrTT= 121920 LenC2= 21370 LenP2D= 67328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 7.44D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 304 304 306 307 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1115.44318085169 -1115.30622009451 0.136960757183 -1115.84008210834 -0.533862013832 -1115.65795988083 0.182122227515 -1115.97301933266 -0.315059451827 -1116.04313672462 -0.070117391962 -1116.04366401142 -0.000527286807 -1116.04379474896 -0.000130737535 -1116.04382029150 -0.000025542544 -1116.04281308264 0.001007208863 -1116.04283766846 -0.000024585815 -1116.04283636128 0.000001307177 -1116.04283796293 -0.000001601653 -1116.04283805388 -0.000000090948 -1116.04283805618 -0.000000002304 -1116.04283805659 -0.000000000404 -1116.04283805663 -0.000000000039 -1116.04283805664 -0.000000000011 -1116.04283806 18 1.111003669955e+03 -7.826340309533e+03 2.984910811550e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337482 IEndB= 337482 NGot= 939524096 MDV= 939308555 LenX= 939308555 LenY= 939203138 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.19682780e-06 -4.05555052e-01 1.20104505e-05 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.051164390 0.031785786 -0.028034111 -0.051164808 0.031786065 0.028033676 0.006163891 -0.000234141 -0.001031553 -0.006163517 -0.000233848 0.001031189 -0.003946771 -0.000440213 0.000370031 0.003946220 -0.000439428 -0.000370210 0.004378212 0.002166797 -0.001178463 -0.004378354 0.002166451 0.001178501 0.006611574 -0.013649499 0.006775725 -0.006611053 -0.013649788 -0.006775471 0.001882942 0.003110262 0.000514767 0.001139695 0.001546211 -0.002675413 -0.001139629 0.001546433 0.002674570 -0.001882487 0.003109700 -0.000513991 0.003009086 0.008381640 0.003584823 0.000587342 0.000547781 -0.009596348 -0.000587111 0.000548030 0.009596520 -0.003009338 0.008381989 -0.003584251 0.007559436 0.003496376 -0.002439868 0.007733085 0.003061268 -0.003626334 -0.007732852 0.003060959 0.003625813 -0.007559892 0.003496128 0.002439254 0.003341628 0.001645236 -0.001469803 -0.003340224 0.001646069 0.001469915 -0.053220799 -0.018489361 0.020436766 0.053220835 -0.018490162 -0.020436184 0.003277533 0.000384575 0.001810936 0.002776926 -0.002356731 -0.002053819 -0.003277731 0.000384597 -0.001810696 -0.002777092 -0.002356833 0.002053862 0.001885538 -0.000761045 0.001321490 0.001496359 0.000378221 -0.001387435 0.001650679 0.001118072 -0.000169363 0.001648391 -0.002127714 -0.000904062 -0.001650507 0.001118018 0.000169424 -0.001648116 -0.002127867 0.000904209 -0.001885633 -0.000761021 -0.001321701 -0.001496474 0.000378292 0.001387452 -0.001305999 -0.002574605 -0.001166298 -0.000561616 -0.000122345 0.003011254 0.000561482 -0.000122332 -0.003011363 0.001305939 -0.002574605 0.001166299 -0.003788110 -0.000756959 -0.001233712 -0.003680889 -0.001567321 0.003482974 -0.004175953 -0.003410056 0.000489328 -0.003603759 0.001240976 0.002032919 0.004175954 -0.003410103 -0.000489313 0.003603364 0.001240983 -0.002032734 0.003788523 -0.000756879 0.001233758 0.003680885 -0.001567338 -0.003482853 -0.002692492 0.002511503 -0.001079167 0.001887501 -0.001070432 0.000241579 0.002692172 0.002510855 0.001078799 -0.001888322 -0.001070457 -0.000241534 -0.002565532 -0.006046005 0.004219081 0.002565455 -0.006045882 -0.004218876 -0.002401856 -0.007768263 0.005124842 0.002401879 -0.007768043 -0.005124829 0.053220835 0.010218012 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1116.05622153694 -1116.05625554434 -0.000034007404 -1116.05625550178 0.000000042562 -1116.05625558842 -0.000000086642 -1116.05625561457 -0.000000026149 -1116.05625561791 -0.000000003337 -1116.05625561791 -0.000000000006 -1116.05625561800 -0.000000000084 -1116.05625562 8 1.110280937607e+03 -7.772562865052e+03 2.958248576926e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337482 IEndB= 337482 NGot= 939524096 MDV= 939308555 LenX= 939308555 LenY= 939203138 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.115304 0.117361 0.118572 0.119518 0.126308 0.128407 0.130260 0.132577 0.135349 0.139129 0.140057 0.148813 0.158558 0.159534 0.161144 0.161795 0.162836 0.166920 0.169552 0.174314 0.179021 0.184753 0.184983 0.196763 0.199743 0.205665 0.206835 0.210356 0.211263 0.214018 0.218949 0.220658 0.223101 0.224712 0.225383 0.226064 0.229556 0.231980 0.234616 0.243295 0.243492 0.247290 0.250332 0.262443 0.262653 0.275228 0.277599 0.279663 0.283579 0.288877 0.297353 0.305679 0.305693 0.318767 0.323643 0.329198 0.330429 0.336442 0.346708 0.350815 0.355382 0.357812 0.358914 0.365555 0.373513 0.374836 0.377907 0.395751 0.396470 0.401655 0.410171 0.411930 0.413079 0.421812 0.434221 0.444414 0.449432 0.457735 0.466166 0.466190 0.479976 0.480895 0.485792 0.488288 0.493443 0.499244 0.505570 0.505883 0.514045 0.519534 0.525221 0.529778 0.531036 0.536565 0.552630 0.556131 0.563416 0.563728 0.568957 0.580417 0.593533 0.596894 0.614685 0.617109 0.643887 0.644035 0.667643 0.684509 0.709614 0.713041 0.725980 0.731692 0.739226 0.755728 0.759880 0.779944 0.780187 0.785364 0.791320 0.803844 0.807481 0.817909 0.835600 0.841103 0.862425 0.863985 0.865150 0.880003 0.897763 0.900819 0.910454 0.929072 0.940186 0.941168 0.955516 0.955984 0.978294 0.982086 1.010511 1.016582 1.027301 1.034824 1.045911 1.049547 1.067592 1.077000 1.098634 1.100482 1.111012 1.112791 1.118793 1.120268 1.129647 1.134811 1.139327 1.174251 1.188390 1.202439 1.204042 1.215542 1.229518 1.230772 1.243136 1.249810 1.275920 1.276205 1.283950 1.294750 1.298898 1.303991 1.309306 1.351765 1.365567 1.386984 1.393645 1.431178 1.452398 1.454767 1.487025 1.493397 1.502071 1.538652 1.590710 1.615460 1.634024 1.686774 1.688783 22.396498 22.417337 22.462735 22.528921 22.592435 22.592847 22.602034 22.608960 22.617779 22.661996 22.679105 22.685538 22.686112 22.691320 22.695819 22.699711 22.713857 22.716778 22.733720 22.742957 22.756948 22.797047 31.514867 31.518352 41.537141 41.537434 29.118153 29.118154 22.044859 22.044931 15.957964 15.958022 15.959595 15.960299 15.960625 15.957965 15.954978 15.955046 15.958291 15.958455 15.958175 15.958517 15.955536 15.956588 15.955687 15.956266 15.957117 15.957140 15.956176 15.956183 15.956129 15.956181 2.494686 2.494983 1.981176 2.006139 1.351014 1.361445 1.370780 1.437609 1.471014 1.445104 1.421697 1.449971 1.375632 1.379260 1.438689 1.439098 1.564301 1.610686 1.337298 1.339322 1.367134 1.341171 1.565459 1.440951 1.094441 1.353784 1.200082 1.169766 1.449607 0.956965 0.945510 1.455930 1.039143 1.078641 1.075728 1.111135 1.142954 1.185322 1.165409 1.153622 1.405476 1.365052 1.194971 1.186050 1.134568 1.185237 1.315684 1.649405 2.021264 1.494003 1.666741 1.250070 1.240988 1.338237 1.316872 1.329500 1.337562 1.298684 1.339613 1.341469 1.342755 1.363223 1.425584 1.383500 1.437099 1.467166 1.459882 1.941288 1.930911 2.274114 2.253810 2.088150 2.090102 1.213242 1.237223 1.224539 1.110834 1.091384 1.018955 1.121427 1.287033 1.144728 1.314144 1.359153 1.195389 1.402059 1.223517 1.397734 1.335849 1.345940 1.295947 1.312680 1.282998 1.196739 1.117282 1.462378 1.379545 1.363466 1.387558 1.190223 1.476906 1.511451 1.428328 1.379110 1.195224 1.404642 1.448143 1.512760 1.317715 1.325350 1.473133 1.532563 1.465632 1.711073 1.532351 1.614241 1.409276 1.442908 1.550443 1.369687 1.343288 1.658202 1.367582 1.610730 1.288043 1.396806 1.453398 1.459441 1.556283 1.605664 1.326729 1.536966 1.328687 1.379585 1.689622 1.596918 1.653349 1.905766 2.356169 2.679463 1.939704 1.518377 1.906442 1.840592 1.646447 2.080705 1.528701 1.563639 2.271895 1.811665 2.017558 1.846130 1.568385 1.959671 2.363261 2.004964 2.100761 1.713512 2.240380 2.231244 1.992780 2.238317 2.465827 2.611560 2.628316 2.250825 2.027000 2.195534 2.426581 2.643941 2.154859 2.428591 2.220780 2.068398 2.010958 2.383612 2.866895 2.420429 2.298245 2.366655 2.374304 2.495022 2.197435 2.181172 2.181419 2.432519 2.407391 2.072406 2.102422 2.015204 1.953497 2.452622 2.492458 1.810233 1.568534 2.017808 1.989842 1.697632 2.120604 1.709614 2.489470 2.512750 2.587158 2.604752 2.137873 2.274784 2.285498 2.353086 2.781660 2.337615 2.641839 2.539259 2.722942 2.703455 2.725761 2.799215 2.737458 2.582550 2.632619 3.014280 3.056519 3.043524 2.934609 2.860931 3.032937 3.116922 3.013452 3.090371 3.082597 3.159244 3.134910 2.685774 2.768489 2.979515 2.864229 2.765663 2.803682 2.757673 2.882355 2.829907 2.884304 2.947074 2.885814 2.833041 2.876506 2.851745 2.825790 3.032596 2.848728 2.860887 2.868708 2.814734 2.827534 2.907016 2.818697 2.830047 3.275464 2.906022 2.903889 2.901135 3.198238 3.045654 3.234261 3.440394 3.469137 3.351740 3.531948 3.285298 3.447574 3.356629 4.946216 4.920947 57.405948 57.397118 57.416006 57.418635 57.417549 57.416855 57.416965 57.419856 57.419154 57.390995 57.358300 57.394739 57.388972 57.402921 57.398495 57.360276 57.390244 57.401175 57.398054 57.399755 57.401671 57.409024 80.073237 80.073484 105.848119 105.848086 1.110280937607D+03 PT13519.800S 2017-11-15T19:28:32.000+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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13244 0.85929 0.96902 0.84725 1.19743 1.16214 1.05291 0.33734 0.34371 0.34577 1.13244 0.85929 0.96902 0.84725 1.19742 1.16214 1.05291 0.33734 0.34371 0.34577 1.15923 0.83102 0.82224 0.76141 0.97388 1.01118 1.10605 0.08873 0.25192 0.42191 1.15923 0.83102 0.82224 0.76141 0.97388 1.01118 1.10605 0.08873 0.25192 0.42192 1.17435 0.81378 0.71014 0.62272 0.86252 0.85280 0.86125 -0.06364 -0.13210 -0.12789 1.17435 0.81378 0.71014 0.62272 0.86252 0.85280 0.86125 -0.06364 -0.13210 -0.12789 1.17424 0.81397 0.71221 0.74184 0.86555 0.89644 0.91534 0.12620 0.21911 0.26919 1.17424 0.81397 0.71221 0.74184 0.86555 0.89644 0.91534 0.12620 0.21911 0.26919 1.17442 0.81386 0.72664 0.53103 0.86683 0.79532 0.87507 -0.04808 -0.11375 -0.09697 1.17442 0.81386 0.72664 0.53103 0.86683 0.79532 0.87507 -0.04808 -0.11375 -0.09697 1.17425 0.81405 0.71537 0.69274 0.87544 0.88708 0.91186 0.09588 0.16494 0.22301 1.17425 0.81405 0.71545 0.69133 0.88025 0.92208 0.87204 0.11408 0.23803 0.12613 1.17425 0.81405 0.71545 0.69133 0.88025 0.92208 0.87204 0.11408 0.23803 0.12613 1.17425 0.81405 0.71537 0.69274 0.87544 0.88708 0.91186 0.09588 0.16494 0.22301 1.17430 0.81408 0.71642 0.60910 0.86260 0.89078 0.86762 0.03030 0.10919 0.02693 1.17430 0.81408 0.71640 0.60914 0.85566 0.85816 0.90702 0.01132 0.00437 0.15121 1.17430 0.81408 0.71640 0.60914 0.85566 0.85816 0.90702 0.01132 0.00437 0.15121 1.17430 0.81408 0.71642 0.60910 0.86260 0.89078 0.86762 0.03030 0.10919 0.02693 1.17426 0.81412 0.71842 0.67508 0.92535 0.84959 0.89935 0.21662 0.06212 0.21583 1.17426 0.81412 0.71820 0.67582 0.93680 0.88963 0.84819 0.24123 0.16198 0.09311 1.17426 0.81412 0.71820 0.67582 0.93680 0.88963 0.84819 0.24123 0.16198 0.09311 1.17426 0.81412 0.71842 0.67508 0.92535 0.84959 0.89935 0.21662 0.06212 0.21583 1.17427 0.81417 0.72031 0.65304 0.91458 0.88653 0.86665 0.20408 0.14916 0.08531 1.17427 0.81417 0.72031 0.65304 0.91458 0.88653 0.86665 0.20408 0.14916 0.08531 1.17451 0.81423 0.79879 0.35876 0.84546 0.89646 0.79130 0.11287 0.14298 0.15121 1.17451 0.81423 0.79879 0.35876 0.84547 0.89646 0.79130 0.11287 0.14298 0.15121 0.51677 0.25852 0.51795 0.26244 0.51677 0.25852 0.51795 0.26244 0.51828 0.27513 0.51789 0.27173 0.51778 0.27137 0.51944 0.27982 0.51778 0.27137 0.51944 0.27982 0.51828 0.27513 0.51789 0.27173 0.51636 0.28294 0.51644 0.28344 0.51644 0.28344 0.51636 0.28294 0.50885 0.23049 0.51674 0.27875 0.51695 0.28047 0.50833 0.22829 0.51695 0.28047 0.50833 0.22829 0.50885 0.23049 0.51674 0.27875 0.51721 0.28566 0.51537 0.27689 0.51721 0.28566 0.51537 0.27689 0.50152 0.21022 0.50152 0.21022 0.51707 0.30955 0.51707 0.30955 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.247277 -0.247277 -0.427582 -0.427581 0.426067 0.426065 -0.734089 -0.734088 0.475625 0.475625 -0.554628 -0.547692 -0.547692 -0.554627 -0.101321 -0.101659 -0.101659 -0.101321 -0.550749 -0.553326 -0.553326 -0.550750 -0.468108 -0.468108 -0.086584 -0.086584 0.224715 0.219607 0.224716 0.219607 0.206595 0.210379 0.210848 0.200736 0.210848 0.200736 0.206595 0.210379 0.200701 0.200120 0.200120 0.200701 0.260659 0.204510 0.202578 0.263377 0.202578 0.263376 0.260660 0.204510 0.197132 0.207734 0.197131 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0.11530 0.11736 0.11857 0.11952 0.12631 0.12841 0.13026 0.13258 0.13535 0.13913 0.14006 0.14881 0.15856 0.15953 0.16114 0.16179 0.16284 0.16692 0.16955 0.17431 0.17902 0.18475 0.18498 0.19676 0.19974 0.20567 0.20683 0.21036 0.21126 0.21402 0.21895 0.22066 0.22310 0.22471 0.22538 0.22606 0.22956 0.23198 0.23462 0.24329 0.24349 0.24729 0.25033 0.26244 0.26265 0.27523 0.27760 0.27966 0.28358 0.28888 0.29735 0.30568 0.30569 0.31877 0.32364 0.32920 0.33043 0.33644 0.34671 0.35081 0.35538 0.35781 0.35891 0.36555 0.37351 0.37484 0.37791 0.39575 0.39647 0.40165 0.41017 0.41193 0.41308 0.42181 0.43422 0.44441 0.44943 0.45774 0.46617 0.46619 0.47998 0.48090 0.48579 0.48829 0.49344 0.49924 0.50557 0.50588 0.51404 0.51953 0.52522 0.52978 0.53104 0.53656 0.55263 0.55613 0.56342 0.56373 0.56896 0.58042 0.59353 0.59689 0.61468 0.61711 0.64389 0.64403 0.66764 0.68451 0.70961 0.71304 0.72598 0.73169 0.73923 0.75573 0.75988 0.77994 0.78019 0.78536 0.79132 0.80384 0.80748 0.81791 0.83560 0.84110 0.86243 0.86398 0.86515 0.88000 0.89776 0.90082 0.91045 0.92907 0.94019 0.94117 0.95552 0.95598 0.97829 0.98209 1.01051 1.01658 1.02730 1.03482 1.04591 1.04955 1.06759 1.07700 1.09863 1.10048 1.11101 1.11279 1.11879 1.12027 1.12965 1.13481 1.13933 1.17425 1.18839 1.20244 1.20404 1.21554 1.22952 1.23077 1.24314 1.24981 1.27592 1.27621 1.28395 1.29475 1.29890 1.30399 1.30931 1.35177 1.36557 1.38698 1.39365 1.43118 1.45240 1.45477 1.48702 1.49340 1.50207 1.53865 1.59071 1.61546 1.63402 1.68677 1.68878 22.39650 22.41734 22.46273 22.52892 22.59244 22.59285 22.60203 22.60896 22.61778 22.66200 22.67911 22.68554 22.68611 22.69132 22.69582 22.69971 22.71386 22.71678 22.73372 22.74296 22.75695 22.79705 31.51487 31.51835 41.53714 41.53743 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.73248 -18.73248 -14.02888 -14.02888 -9.99228 -9.99228 -9.95133 -9.95132 -9.91985 -9.91982 -9.90306 -9.90306 -9.90157 -9.90157 -9.90076 -9.90076 -9.89237 -9.89236 -9.89065 -9.89065 -9.88769 -9.88769 -9.88757 -9.88757 -9.88715 -9.88715 -0.94002 -0.94002 -0.85076 -0.85013 -0.79717 -0.78154 -0.72338 -0.70074 -0.70072 -0.69630 -0.69598 -0.67235 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13253 0.85921 0.97248 0.86699 1.14474 1.16519 1.06410 0.32634 0.38270 0.36351 1.13253 0.85921 0.97248 0.86699 1.14474 1.16519 1.06410 0.32634 0.38270 0.36351 1.15922 0.83103 0.82355 0.75447 0.97881 1.02425 1.09261 0.08209 0.26726 0.39662 1.15922 0.83103 0.82355 0.75447 0.97881 1.02425 1.09261 0.08209 0.26726 0.39662 1.17440 0.81381 0.71043 0.63594 0.84991 0.84947 0.85490 -0.05750 -0.13364 -0.12728 1.17440 0.81381 0.71043 0.63594 0.84991 0.84947 0.85490 -0.05750 -0.13364 -0.12728 1.17427 0.81398 0.71231 0.74373 0.86132 0.89528 0.91066 0.11905 0.23462 0.26065 1.17427 0.81398 0.71231 0.74373 0.86132 0.89528 0.91066 0.11905 0.23462 0.26065 1.17442 0.81387 0.72573 0.53049 0.86604 0.80235 0.86634 -0.04693 -0.10991 -0.08004 1.17442 0.81387 0.72573 0.53049 0.86604 0.80235 0.86634 -0.04693 -0.10991 -0.08004 1.17427 0.81406 0.71534 0.69990 0.87039 0.88182 0.91170 0.09096 0.16314 0.24013 1.17428 0.81407 0.71544 0.69961 0.87523 0.91940 0.86816 0.11444 0.24177 0.13139 1.17428 0.81407 0.71544 0.69961 0.87523 0.91940 0.86816 0.11444 0.24177 0.13138 1.17427 0.81406 0.71534 0.69990 0.87039 0.88182 0.91170 0.09096 0.16314 0.24013 1.17432 0.81408 0.71690 0.61213 0.85860 0.89265 0.86271 0.02792 0.11283 0.02357 1.17432 0.81408 0.71694 0.61194 0.85065 0.85467 0.90801 0.00894 0.01131 0.14448 1.17432 0.81408 0.71694 0.61194 0.85065 0.85467 0.90801 0.00894 0.01131 0.14448 1.17432 0.81408 0.71690 0.61213 0.85860 0.89265 0.86271 0.02793 0.11283 0.02357 1.17428 0.81412 0.71929 0.67488 0.92413 0.84477 0.89709 0.21624 0.06035 0.20457 1.17428 0.81412 0.71924 0.67452 0.93484 0.88730 0.84381 0.24236 0.15949 0.08403 1.17428 0.81412 0.71924 0.67452 0.93484 0.88730 0.84381 0.24236 0.15949 0.08403 1.17428 0.81412 0.71929 0.67488 0.92413 0.84477 0.89709 0.21624 0.06035 0.20457 1.17429 0.81419 0.71995 0.65839 0.91291 0.88140 0.86497 0.20188 0.13906 0.09210 1.17429 0.81419 0.71995 0.65839 0.91291 0.88140 0.86497 0.20188 0.13906 0.09210 1.17455 0.81429 0.79654 0.36309 0.83855 0.87488 0.79559 0.11051 0.15088 0.15691 1.17455 0.81429 0.79654 0.36309 0.83855 0.87488 0.79559 0.11051 0.15087 0.15691 0.51604 0.25919 0.51535 0.27025 0.51604 0.25919 0.51535 0.27025 0.51643 0.27967 0.51749 0.26925 0.51616 0.27631 0.51814 0.28053 0.51616 0.27631 0.51814 0.28053 0.51643 0.27967 0.51749 0.26925 0.51803 0.28021 0.51809 0.28078 0.51809 0.28078 0.51803 0.28021 0.51117 0.22835 0.51422 0.29185 0.51432 0.29317 0.51101 0.22643 0.51432 0.29317 0.51101 0.22643 0.51117 0.22835 0.51422 0.29185 0.51496 0.29204 0.51424 0.27982 0.51496 0.29204 0.51424 0.27982 0.49711 0.20580 0.49711 0.20580 0.51219 0.32977 0.51219 0.32977 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.277794 -0.277794 -0.409912 -0.409912 0.429563 0.429563 -0.725861 -0.725861 0.457648 0.457648 -0.561729 -0.553781 -0.553781 -0.561729 -0.095726 -0.095346 -0.095346 -0.095726 -0.529741 -0.533990 -0.533989 -0.529741 -0.459135 -0.459135 -0.075788 -0.075788 0.224773 0.214392 0.224773 0.214392 0.203903 0.213253 0.207531 0.201322 0.207531 0.201322 0.203903 0.213253 0.201751 0.201126 0.201126 0.201751 0.260480 0.193928 0.192511 0.262560 0.192511 0.262560 0.260481 0.193928 0.193004 0.205934 0.193004 0.205934 0.297085 0.297085 0.158037 0.158037 0.00000 8.99874617e-07 -1.30762304e-01 4.58261223e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.3324 0.0000 0.3324 -229.0307 -145.0425 -149.1320 -0.0001 4.9678 0.0000 -54.6290 29.3593 25.2698 -0.0001 4.9678 0.0000 -0.0014 -43.7765 -0.0007 -0.0001 92.9828 0.0002 -0.0003 -18.2007 -0.0003 -29.8709 -13703.7169 -1967.6035 -1349.1083 -0.0090 -55.0412 -0.0064 0.0002 10.0050 -0.0002 -2013.8346 -1821.3573 -525.1597 -0.0010 111.3345 -0.0020 0 -1116.0562556 4.038E-9 8.551E-6 -40.6153479,21.827897,18.7874508,-0.0000468,3.693421,-0.0000024 C01 [X(C22H32N2O2)] 0.0000009 -0.1307623 0.0000046 @ -0.000004290 -0.000012588 0.000018671 0.000004401 -0.000012989 -0.000018088 -0.000014069 0.000006716 0.000015009 0.000014126 0.000006526 -0.000014728 0.000025672 0.000008774 -0.000009348 -0.000025643 0.000008768 0.000009357 0.000012107 -0.000015457 0.000021396 -0.000012004 -0.000015408 -0.000021403 -0.000005466 0.000006901 -0.000002468 0.000005469 0.000006932 0.000002419 -0.000033208 -0.000014337 -0.000002015 0.000002461 -0.000002247 -0.000001552 -0.000002629 -0.000002278 0.000001668 0.000033237 -0.000014373 0.000001994 0.000001817 -0.000005148 0.000002211 -0.000006485 0.000004888 -0.000003731 0.000006489 0.000004899 0.000003765 -0.000001779 -0.000005178 -0.000002241 0.000005974 0.000004183 0.000008572 0.000003928 -0.000012378 0.000008942 -0.000003897 -0.000012414 -0.000008986 -0.000006010 0.000004234 -0.000008547 0.000005325 0.000003367 0.000002888 -0.000005337 0.000003378 -0.000002889 0.000015913 -0.000005060 -0.000021232 -0.000016164 -0.000004114 0.000019860 0.000002617 -0.000000363 -0.000008750 0.000007074 0.000001518 0.000001297 -0.000002554 -0.000000347 0.000008704 -0.000007067 0.000001527 -0.000001298 -0.000001283 -0.000002357 0.000005017 -0.000012257 0.000006137 0.000003617 0.000001709 0.000004191 0.000001767 0.000008620 0.000012767 0.000005834 -0.000001757 0.000004165 -0.000001755 -0.000008710 0.000012810 -0.000005829 0.000001309 -0.000002373 -0.000005045 0.000012263 0.000006126 -0.000003624 -0.000001863 0.000003096 0.000000826 0.000005574 -0.000000574 0.000001362 -0.000005577 -0.000000572 -0.000001357 0.000001862 0.000003088 -0.000000829 -0.000004652 -0.000002899 0.000005718 -0.000002135 0.000000594 -0.000000087 -0.000000384 0.000002706 0.000001775 0.000000730 0.000002701 0.000002053 0.000000387 0.000002708 -0.000001773 -0.000000770 0.000002719 -0.000002044 0.000004686 -0.000002900 -0.000005743 0.000002141 0.000000589 0.000000085 0.000001692 -0.000001207 0.000003521 0.000000088 0.000002316 0.000008082 -0.000001692 -0.000001208 -0.000003517 -0.000000089 0.000002321 -0.000008083 -0.000001590 -0.000004654 0.000000620 0.000001610 -0.000004724 -0.000000519 0.000001612 0.000008405 0.000008849 -0.000001529 0.000008096 -0.000008397 324.24759999999975 AuxInfo=1/0/N:23,24,11,12,13,14,19,20,21,22,7,8,25,26,15,16,17,18,5,6,9,10,3,4,1,2/E:(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)/CRV:13.3,14.3,25.1,26.1/rA:58O1O1NNCCCCCCCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;s5;s5;s6;s6;s11;s12;s13;s14;s9s15;s9s16;s10s17;s10s18;s15s16;s17s18;s1s3;s2s4;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s3;s4;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000205630 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C22H32N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.24759999999975 0 1 AuxInfo=1/0/N:23,24,11,12,13,14,19,20,21,22,7,8,25,26,15,16,17,18,5,6,9,10,3,4,1,2/E:(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)/CRV:13.3,14.3,25.1,26.1/rA:58O1O1NNCCCCCCCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;s5;s5;s6;s6;s11;s12;s13;s14;s9s15;s9s16;s10s17;s10s18;s15s16;s17s18;s1s3;s2s4;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s3;s4;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19148.inp" -scrdir="/scratch/" chk=000205630-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000205630 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000146 0.000028 0.015504 0.006047 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.123231e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2587.9771660146 324 752 324 97 97 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 58 58 58 1.00e+00 60 F C22H32N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.24759999999975 AuxInfo=1/0/N:23,24,11,12,13,14,19,20,21,22,7,8,25,26,15,16,17,18,5,6,9,10,3,4,1,2/E:(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)/CRV:13.3,14.3,25.1,26.1/rA:58O1O1NNCCCCCCCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;s5;s5;s6;s6;s11;s12;s13;s14;s9s15;s9s16;s10s17;s10s18;s15s16;s17s18;s1s3;s2s4;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s3;s4;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4468081 0.1164154 0.1090483 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= 24310 NPrTT= 121920 LenC2= 21370 LenP2D= 67328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 7.44D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 304 304 307 307 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1115.45896268778 -1115.20589309870 0.253069589079 -1115.80086702679 -0.594973928091 -1115.61382617092 0.187040855873 -1116.00007716768 -0.386250996763 -1116.05516178695 -0.055084619265 -1116.05607277588 -0.000910988939 -1116.05630180505 -0.000229029164 -1116.05633369235 -0.000031887299 -1116.05621913064 0.000114561711 -1116.05624134810 -0.000022217463 -1116.05623752305 0.000003825054 -1116.05624181698 -0.000004293939 -1116.05624200000 -0.000000183012 -1116.05624200114 -0.000000001145 -1116.05624200128 -0.000000000143 -1116.05624200133 -0.000000000041 -1116.05624200 17 1.110281021069e+03 -7.772563048040e+03 2.958248618954e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338026 IEndB= 338026 NGot= 939524096 MDV= 939308011 LenX= 939308011 LenY= 939202594 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 939523188 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= 780000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 3.10D+02 6.92D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 1.59D+02 2.96D+00. 174 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 3.25D-01 5.38D-02. 174 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 1.96D-04 9.24D-04. 88 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 1.69D-08 7.99D-06. 7 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 1.13D-12 7.27D-08. 2 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 2.20D-15 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 793 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.897 0.000 216.341 3.782 0.000 198.501 452.671 0.000 373.155 24.014 0.000 358.136 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15827S 2017-11-15T20:34:50.000+01:00 -18.73248 -18.73248 -14.02888 -14.02888 -9.99228 -9.99228 -9.95133 -9.95132 -9.91985 -9.91982 -9.90306 -9.90306 -9.90157 -9.90157 -9.90076 -9.90075 -9.89237 -9.89236 -9.89065 -9.89065 -9.88769 -9.88769 -9.88757 -9.88757 -9.88715 -9.88715 -0.94002 -0.94002 -0.85076 -0.85013 -0.79717 -0.78154 -0.72338 -0.70074 -0.70072 -0.69630 -0.69598 -0.67235 -0.61461 -0.61333 -0.60236 -0.60146 -0.57590 -0.57114 -0.54989 -0.53216 -0.52577 -0.52513 -0.51463 -0.48787 -0.48571 -0.47410 -0.46785 -0.45409 -0.42763 -0.41739 -0.41505 -0.40732 -0.40613 -0.40025 -0.39797 -0.39437 -0.38587 -0.38307 -0.37800 -0.37595 -0.36848 -0.36327 -0.35275 -0.35046 -0.34788 -0.34665 -0.34474 -0.34338 -0.34074 -0.33940 -0.33882 -0.30453 -0.30331 -0.30157 -0.29614 -0.29047 -0.28832 -0.28620 -0.28048 -0.28030 -0.27968 -0.27221 -0.26731 -0.26101 -0.24815 -0.24512 -0.23870 -0.21523 -0.21517 -0.19788 -0.19706 -0.02526 -0.02519 0.04685 0.04898 0.05332 0.05783 0.08493 0.08683 0.09433 0.09773 0.10017 0.10188 0.10597 0.10907 0.11531 0.11736 0.11857 0.11952 0.12631 0.12841 0.13026 0.13258 0.13535 0.13913 0.14006 0.14881 0.15856 0.15953 0.16114 0.16180 0.16284 0.16692 0.16955 0.17431 0.17902 0.18475 0.18498 0.19676 0.19974 0.20567 0.20683 0.21036 0.21126 0.21402 0.21895 0.22066 0.22310 0.22471 0.22538 0.22606 0.22956 0.23198 0.23462 0.24329 0.24349 0.24729 0.25033 0.26244 0.26265 0.27523 0.27760 0.27966 0.28358 0.28888 0.29735 0.30568 0.30569 0.31877 0.32364 0.32920 0.33043 0.33644 0.34671 0.35082 0.35538 0.35781 0.35891 0.36556 0.37351 0.37484 0.37791 0.39575 0.39647 0.40166 0.41017 0.41193 0.41308 0.42181 0.43422 0.44441 0.44943 0.45774 0.46617 0.46619 0.47998 0.48090 0.48579 0.48829 0.49344 0.49924 0.50557 0.50588 0.51405 0.51953 0.52522 0.52978 0.53104 0.53656 0.55263 0.55613 0.56342 0.56373 0.56896 0.58042 0.59353 0.59690 0.61469 0.61711 0.64389 0.64404 0.66766 0.68452 0.70961 0.71304 0.72598 0.73169 0.73923 0.75573 0.75988 0.77994 0.78019 0.78536 0.79132 0.80385 0.80748 0.81791 0.83561 0.84111 0.86243 0.86399 0.86515 0.88000 0.89777 0.90082 0.91045 0.92907 0.94019 0.94117 0.95552 0.95598 0.97829 0.98209 1.01051 1.01658 1.02730 1.03482 1.04591 1.04955 1.06759 1.07700 1.09863 1.10048 1.11101 1.11279 1.11879 1.12027 1.12965 1.13482 1.13933 1.17425 1.18839 1.20244 1.20404 1.21554 1.22952 1.23077 1.24314 1.24981 1.27592 1.27620 1.28395 1.29475 1.29890 1.30399 1.30930 1.35177 1.36557 1.38698 1.39364 1.43118 1.45240 1.45477 1.48703 1.49340 1.50207 1.53865 1.59071 1.61546 1.63402 1.68678 1.68878 22.39650 22.41734 22.46274 22.52892 22.59244 22.59285 22.60203 22.60896 22.61778 22.66200 22.67911 22.68554 22.68611 22.69132 22.69582 22.69971 22.71386 22.71678 22.73372 22.74296 22.75695 22.79705 31.51487 31.51835 41.53714 41.53743 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.277795 -0.277795 -0.409907 -0.409907 0.429625 0.429625 -0.725854 -0.725853 0.457615 0.457615 -0.561725 -0.553849 -0.553850 -0.561725 -0.095694 -0.095302 -0.095302 -0.095694 -0.529748 -0.533996 -0.533995 -0.529748 -0.459182 -0.459182 -0.075784 -0.075784 0.224772 0.214384 0.224772 0.214383 0.203900 0.213243 0.207539 0.201330 0.207539 0.201330 0.203900 0.213244 0.201748 0.201122 0.201122 0.201748 0.260483 0.193930 0.192515 0.262562 0.192515 0.262562 0.260484 0.193930 0.193008 0.205940 0.193008 0.205940 0.297083 0.297083 0.158038 0.158038 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N C C C C C C C C C C C C C C C C C C C C C C -0.277795 -0.277795 -0.112824 -0.112824 0.429625 0.429625 -0.286698 -0.286698 0.457615 0.457615 -0.144582 -0.144980 -0.144980 -0.144582 0.106053 0.105819 0.105819 0.106054 -0.075335 -0.078918 -0.078918 -0.075334 -0.060234 -0.060235 0.082254 0.082254 0.00000 -1.95803402e-06 1.30791615e-01 4.11162895e-06 2.86896548e+02 -3.96028346e-05 2.16341314e+02 3.78152657e+00 4.09373697e-06 1.98501034e+02 -7.4796 0.0004 0.0005 0.0006 17.2311 22.9956 36.3452 60.6602 64.8384 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.8362 60.4334 64.8373 81.1263 100.8685 143.1200 145.5985 187.7495 194.8010 196.8034 200.6270 223.6960 244.0872 264.7623 291.8532 296.9428 337.3742 350.3399 387.2362 389.0917 395.4346 397.9416 403.4145 407.1596 411.2508 416.2093 432.2972 445.7234 457.3248 458.5728 464.7765 473.1065 508.6773 509.0936 536.0540 537.2007 641.3614 643.2738 648.7083 678.8339 708.5041 742.8555 773.1709 780.7187 782.7667 816.5130 827.1842 833.6588 840.4756 866.9182 868.7851 875.7627 878.1902 882.6011 887.1443 888.1017 908.7890 927.6791 954.9096 960.5686 960.8932 964.9401 966.4974 971.9154 978.6875 980.3726 981.4974 999.9843 1005.0374 1025.0419 1044.7649 1045.9766 1049.6495 1054.2847 1056.6996 1061.9874 1066.7916 1104.2568 1107.9129 1108.4805 1110.2079 1111.0031 1121.8409 1130.2513 1146.5326 1152.2372 1175.1496 1182.7731 1194.4872 1194.6916 1220.2810 1230.5882 1257.5217 1260.1259 1270.0480 1270.9874 1285.4636 1285.9526 1287.1056 1287.4915 1287.9216 1292.1392 1296.3407 1303.2135 1303.4858 1309.9226 1317.2650 1320.4019 1327.3826 1333.9405 1339.9243 1340.1127 1347.5275 1350.2908 1350.4965 1358.6876 1360.4706 1361.9422 1373.4391 1373.5038 1452.2794 1452.6135 1454.6289 1457.9882 1461.5603 1465.3078 1466.0816 1467.5114 1469.2711 1469.4955 1470.7074 1473.5263 1489.6202 1493.3967 1636.4681 1637.2101 2900.3415 2900.6343 2951.6782 2955.8976 2968.0208 2968.5604 2969.3869 2970.1832 2973.5036 2976.9308 2977.1430 2977.8982 2982.3716 2982.6714 2996.4044 2997.0199 3005.5585 3006.9473 3013.0082 3018.3296 3028.3148 3029.2361 3030.5100 3033.6151 3039.2646 3044.5283 3056.9879 3057.0088 3061.7924 3061.8819 3510.7596 3510.7784 4.5814 6.6951 5.3581 5.4834 5.0753 5.3937 4.0665 3.8430 2.4539 2.3299 3.7133 2.6254 3.1261 3.7622 2.1921 2.1461 2.3015 2.4435 2.2245 2.4891 4.4459 4.0455 3.6203 3.5327 2.2268 2.3489 1.9308 2.6780 3.3015 2.7741 2.6559 2.0013 2.4526 2.4461 1.1395 1.1384 4.1040 3.9872 3.9166 4.3524 4.8175 3.6449 3.5546 4.9053 5.2050 3.9440 2.9811 2.7388 2.6558 3.1257 1.5911 1.6355 1.6897 1.6585 1.6227 1.6366 3.3200 2.9852 2.1821 1.6432 1.6633 2.0302 2.1091 2.1498 2.0710 2.1735 2.1302 2.2463 2.2731 2.5211 1.8147 1.8084 1.7472 1.8112 1.9746 1.8855 3.9651 1.0412 1.4701 1.2395 1.1850 1.5058 3.7196 1.1301 1.6733 1.4990 1.1430 1.1202 1.8516 1.7694 2.0288 1.8943 1.9254 1.8409 1.8299 1.8521 1.8136 1.7009 1.8237 1.8670 1.9690 1.5840 1.5489 1.6199 1.7191 1.6425 1.5364 1.5104 1.6118 1.5903 1.4621 1.4550 1.4625 1.5219 1.5135 1.4230 1.5430 1.5396 1.2477 1.2446 1.0834 1.0828 1.0836 1.0807 1.1243 1.4053 1.1846 1.2495 1.1065 1.4281 1.1355 1.1102 1.0916 1.0927 5.4686 5.5304 1.0851 1.0851 1.0586 1.0577 1.0612 1.0645 1.0639 1.0605 1.0622 1.0653 1.0642 1.0629 1.0651 1.0645 1.0822 1.0818 1.0818 1.0813 1.1008 1.1005 1.1020 1.1017 1.1015 1.1018 1.1010 1.0982 1.0993 1.0993 1.0992 1.0991 1.0777 1.0777 0.0035 0.0144 0.0133 0.0213 0.0304 0.0651 0.0508 0.0798 0.0549 0.0532 0.0881 0.0774 0.1097 0.1554 0.1100 0.1115 0.1543 0.1767 0.1965 0.2220 0.4096 0.3775 0.3471 0.3450 0.2219 0.2397 0.2126 0.3135 0.4068 0.3437 0.3380 0.2639 0.3739 0.3735 0.1929 0.1936 0.9946 0.9721 0.9711 1.1817 1.4248 1.1851 1.2519 1.7616 1.8790 1.5492 1.2018 1.1215 1.1053 1.3841 0.7076 0.7390 0.7678 0.7612 0.7524 0.7605 1.6155 1.5136 1.1724 0.8933 0.9048 1.1137 1.1608 1.1965 1.1687 1.2308 1.2091 1.3234 1.3528 1.5607 1.1671 1.1657 1.1342 1.1861 1.2991 1.2529 2.6587 0.7481 1.0632 0.8973 0.8605 1.0951 2.7581 0.8506 1.2960 1.1726 0.9300 0.9233 1.5565 1.4879 1.7800 1.6901 1.7939 1.7223 1.7390 1.7628 1.7657 1.6572 1.7800 1.8234 1.9243 1.5582 1.5336 1.6210 1.7209 1.6606 1.5708 1.5515 1.6732 1.6672 1.5467 1.5396 1.5646 1.6349 1.6263 1.5478 1.6827 1.6826 1.3867 1.3833 1.3463 1.3462 1.3509 1.3535 1.4150 1.7777 1.5002 1.5855 1.4073 1.8169 1.4471 1.4202 1.4271 1.4358 8.6285 8.7340 5.3779 5.3791 5.4341 5.4449 5.5077 5.5271 5.5272 5.5122 5.5335 5.5622 5.5576 5.5534 5.5815 5.5795 5.7247 5.7250 5.7578 5.7603 5.8876 5.9071 5.9541 5.9564 5.9604 5.9742 5.9921 5.9975 6.0526 6.0529 6.0711 6.0709 7.8261 7.8261 0.3760 16.0198 9.0541 0.0003 1.2937 9.9102 11.4094 1.3306 8.0440 19.0102 1.9638 0.1056 9.1203 3.6764 4.9170 10.7887 0.8203 0.5026 5.6395 2.7130 0.1558 0.3462 1.6881 3.1026 0.6881 4.0860 0.3718 2.4385 19.9113 8.1288 9.0976 2.5261 1.7737 6.6046 55.7284 26.8189 2.1096 0.3307 0.9323 0.0096 0.0132 0.0936 1.6952 0.0836 2.8597 2.5400 0.6628 5.5638 1.8057 0.0541 0.1466 0.0142 0.1012 0.0226 0.0226 0.4261 0.8650 2.3782 1.3229 0.7041 0.8363 6.1033 2.1572 3.0094 0.0326 7.0781 1.2959 0.0000 3.0254 1.1441 0.0633 0.2469 0.1867 0.1004 1.3463 0.0009 1.8643 0.4900 5.6233 3.1193 4.2796 0.4988 1.0489 0.4617 2.5871 5.7888 2.3000 0.0030 34.3540 35.1070 1.0497 0.4738 0.1322 1.2861 5.7347 9.4262 2.0816 1.0341 0.6968 3.4139 3.0234 18.8144 0.0146 87.6213 0.0559 5.0369 1.2698 21.9103 19.9837 24.3800 8.3504 7.0998 43.5747 3.5483 14.4995 1.1430 1.3103 0.2226 38.6120 5.4364 1.4520 0.8514 2.7885 0.1593 31.2150 142.0249 2.0532 114.4636 23.9248 63.8320 0.7163 75.3122 0.1043 0.1858 490.1038 0.8346 108.0147 205.2454 22.4298 22.2335 7.0408 29.3871 17.1231 48.3827 55.1132 23.7237 1.6738 15.1270 28.7648 41.9234 70.3150 214.0163 30.7480 44.3904 46.7590 30.8401 12.1542 38.6155 32.6459 59.8167 61.0291 37.5620 9.9902 5.3339 52.5720 5.5864 4.4800 20.5659 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.05 0.12 -0.08 -0.05 0.12 0.08 0.06 0.07 -0.07 -0.06 0.07 0.07 0.00 -0.04 0.01 0.00 -0.04 -0.01 0.03 0.01 -0.04 -0.03 0.01 0.04 0.02 0.02 -0.02 -0.02 0.02 0.02 -0.02 0.00 0.09 -0.02 -0.12 0.01 0.02 -0.12 -0.01 0.02 0.00 -0.09 -0.02 0.01 0.11 -0.03 -0.11 0.03 0.03 -0.11 -0.03 0.02 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