Gaussian 09 GINC-KIMIK2133 CBGUSER 000091475 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 300.2228999999998 0 1 AuxInfo=1/0/N:20,19,15,12,14,17,21,10,16,11,18,24,9,22,4,6,5,13,23,8,7,3,1,2/CRV:19.3,24.1/rA:58OO1OCCCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s8;s5;s7s10;s4;s7;s6;s9s12;s8;s13s14;s9;s7;s8;s16;s1s18s21;s2s13;s3s23;s4;s5;s6;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s24;s24;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15166.inp" -scrdir="/scratch/" chk=000091475.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000091475 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 23 24 24 22 57 23 24 58 5 6 12 25 8 10 26 7 14 27 11 13 19 9 16 20 15 18 28 11 29 30 31 32 15 33 34 17 23 35 17 36 37 38 39 21 40 41 42 43 22 44 45 46 47 48 49 50 51 22 52 53 54 24 55 56 1.4238 0.9724 1.2301 1.4118 0.9726 1.5632 1.533 1.5339 1.0945 1.5752 1.5529 1.0988 1.5438 1.525 1.1033 1.5342 1.5448 1.5512 1.5662 1.5567 1.551 1.5379 1.5435 1.0998 1.5397 1.0944 1.0954 1.0976 1.0936 1.5256 1.0966 1.0964 1.5432 1.4972 1.0988 1.5394 1.0947 1.0956 1.097 1.0966 1.5233 1.0953 1.0994 1.095 1.0964 1.5245 1.0963 1.098 1.0943 1.0931 1.0948 1.0949 1.0967 1.0925 1.5234 1.097 1.0964 1.0959 1.5139 1.0914 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 24 5 5 5 6 6 12 4 4 4 8 8 10 4 4 4 7 7 14 6 6 6 11 11 13 5 5 5 9 9 16 8 8 8 15 15 18 5 5 5 11 11 29 7 7 7 10 10 31 4 4 4 15 15 33 7 7 7 17 17 23 6 6 6 17 17 36 9 9 9 12 12 38 8 8 8 21 21 40 13 13 13 14 14 42 9 9 9 22 22 44 7 7 7 46 46 47 8 8 8 49 49 50 16 16 16 22 22 52 1 1 1 18 18 21 2 2 13 3 3 3 23 23 55 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 57 58 6 12 25 12 25 25 8 10 26 10 26 26 7 14 27 14 27 27 11 13 19 13 19 19 9 16 20 16 20 20 15 18 28 18 28 28 11 29 30 29 30 30 10 31 32 31 32 32 15 33 34 33 34 34 17 23 35 23 35 35 17 36 37 36 37 37 12 38 39 38 39 39 21 40 41 40 41 41 14 42 43 42 43 43 22 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 22 52 53 52 53 53 18 21 54 21 54 54 13 24 24 23 55 56 55 56 56 108.0797 107.5558 108.6833 111.3083 109.6554 111.3876 108.787 106.9723 111.9686 111.7808 105.9424 114.3256 107.2305 104.8628 112.9282 119.1331 106.5563 103.3847 108.3288 105.9664 107.7659 99.3121 113.9494 114.7999 109.7246 111.0127 109.4232 112.4389 111.0219 108.5103 109.3055 106.0367 112.3117 112.7274 108.0788 110.1539 106.904 106.2896 113.509 110.4153 109.9098 109.0395 107.2802 106.398 111.7159 110.2005 111.6747 108.6401 107.7735 106.6466 112.1243 109.8556 110.111 108.4689 109.8887 106.2059 104.2646 114.4168 110.5519 112.4167 107.9072 107.1527 103.7641 112.1442 111.4856 111.252 110.5827 107.6449 113.2544 109.9306 109.4921 109.1721 108.9639 105.7495 114.02 111.1361 108.9392 109.4372 107.6308 105.2456 106.385 114.3276 109.7732 109.1668 110.3541 106.8458 112.496 111.3247 109.764 109.2511 108.8164 104.8843 111.4477 112.71 112.3376 106.1535 107.0197 106.7668 111.5337 110.7587 113.0614 106.7611 107.5209 106.8812 110.907 109.7984 110.8299 109.2887 110.6083 105.2483 108.6221 109.6343 107.4691 111.3181 109.7898 109.918 121.2981 122.4159 116.286 110.6807 108.3813 107.426 109.8841 110.4285 109.9866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 57 57 57 58 58 58 6 6 6 12 12 12 25 25 25 5 5 5 12 12 12 25 25 25 5 5 5 6 6 6 25 25 25 4 4 4 10 10 10 26 26 26 4 4 4 8 8 8 26 26 26 4 4 4 14 14 14 27 27 27 4 4 4 7 7 7 27 27 27 6 6 6 13 13 13 19 19 19 6 6 6 11 11 11 19 19 19 6 6 6 11 11 11 13 13 13 5 5 5 16 16 16 20 20 20 5 5 5 9 9 9 20 20 20 5 5 5 9 9 9 16 16 16 8 8 8 18 18 18 28 28 28 8 8 8 15 15 15 28 28 28 5 5 5 29 29 29 30 30 30 4 4 4 33 33 33 34 34 34 7 7 7 23 23 23 35 35 35 7 7 17 17 35 35 6 6 6 36 36 36 37 37 37 8 8 8 40 40 40 41 41 41 9 9 9 44 44 44 45 45 45 16 16 16 52 52 52 53 53 53 2 2 2 13 13 13 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 22 22 22 24 24 24 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 18 21 54 23 55 56 8 10 26 8 10 26 8 10 26 7 14 27 7 14 27 7 14 27 15 33 34 15 33 34 15 33 34 9 16 20 9 16 20 9 16 20 11 29 30 11 29 30 11 29 30 11 13 19 11 13 19 11 13 19 17 36 37 17 36 37 17 36 37 10 31 32 10 31 32 10 31 32 17 23 35 17 23 35 17 23 35 46 47 48 46 47 48 46 47 48 15 18 28 15 18 28 15 18 28 21 40 41 21 40 41 21 40 41 49 50 51 49 50 51 49 50 51 12 38 39 12 38 39 12 38 39 22 44 45 22 44 45 22 44 45 7 31 32 7 31 32 7 31 32 9 38 39 9 38 39 9 38 39 14 42 43 14 42 43 14 42 43 2 24 2 24 2 24 13 42 43 13 42 43 13 42 43 22 52 53 22 52 53 22 52 53 1 21 54 1 21 54 1 21 54 1 18 54 1 18 54 1 18 54 3 55 56 3 55 56 -62.4106 59.4281 178.8652 64.8861 -174.5482 -55.745 178.2988 -51.9461 61.7208 55.2668 -174.978 -61.3112 -62.8994 66.8558 -179.4774 59.8613 -178.5711 -58.9525 -177.1545 -55.5868 64.0318 -59.4851 62.0826 -178.2988 -53.7832 -174.4735 68.8966 -175.252 64.0577 -52.5722 65.9874 -54.7029 -171.3328 -54.3602 -175.0123 66.3742 177.218 56.5659 -62.0476 61.4376 -59.2145 -177.8279 50.0358 -72.75 170.1732 178.5524 55.7667 -61.3101 -64.2991 172.9152 55.8384 -62.2464 177.828 59.766 167.6617 47.7361 -70.3259 55.5328 -64.3928 177.5452 -162.8514 76.9768 -43.8125 -36.6181 -156.7898 82.4209 77.2291 -42.9426 -163.7319 56.661 -64.2113 177.4489 166.2473 45.375 -72.9648 -67.9293 171.1984 52.8586 -40.3011 -163.4992 75.4295 -154.9074 81.8944 -39.1769 79.94 -43.2582 -164.3295 -176.1384 -56.8997 63.768 -55.212 64.0266 -175.3057 72.744 -168.0173 -47.3496 53.2255 -71.921 170.9088 176.2409 51.0944 -66.0758 -68.5475 166.306 49.1358 67.667 -56.5884 -172.1013 -53.509 -177.7645 66.7226 -170.8311 64.9135 -50.5994 66.4401 -174.8021 -54.8753 -172.756 -53.9982 65.9287 -55.9673 62.7906 -177.2826 -53.7357 -176.1498 68.0887 72.8099 -49.6042 -165.3657 -172.1143 65.4715 -50.2899 -53.5485 69.46 -174.8644 -179.8606 -56.8521 58.8235 64.6758 -172.3158 -56.6401 -52.8701 68.9062 -175.9046 70.6707 -167.553 -52.3639 -174.4872 -52.711 62.4782 53.5132 176.3482 -68.6064 175.0026 -62.1624 52.8831 -69.2925 53.5425 168.588 18.8761 -101.6876 138.28 143.3661 22.8024 -97.23 -98.6928 140.7434 20.7111 117.7889 -62.1966 -0.8959 179.1186 -119.2821 60.7324 10.7814 134.6157 -108.243 131.5566 -104.6091 12.5321 -108.8751 14.9592 132.1004 56.6693 177.556 -66.5928 -178.1686 -57.2818 58.5693 -64.2934 56.5933 172.4444 175.5457 54.7404 -67.2022 51.3828 -69.4225 168.6349 -62.599 176.5956 54.6531 -175.7308 -55.5213 66.3469 63.0818 -176.7087 -54.8405 -52.3412 67.8683 -170.2635 30.5737 -89.0932 149.4017 -149.441 90.8921 -30.613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 22578 NPrTT= 112234 LenC2= 19952 LenP2D= 62533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.34D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 348 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00230 0.00236 0.00302 0.00467 0.00504 0.00534 0.00549 0.00570 0.00651 0.00709 0.00765 0.01161 0.01320 0.01375 0.01382 0.01779 0.02032 0.02204 0.02302 0.02605 0.02720 0.03020 0.03413 0.03453 0.03623 0.03785 0.03830 0.04022 0.04119 0.04181 0.04288 0.04337 0.04434 0.04590 0.04646 0.04697 0.04751 0.04776 0.04806 0.04819 0.04863 0.05031 0.05058 0.05147 0.05192 0.05246 0.05251 0.05357 0.05416 0.05471 0.05509 0.05517 0.05545 0.05623 0.05849 0.05868 0.06215 0.06496 0.06548 0.06865 0.07004 0.07116 0.07240 0.07282 0.07486 0.07673 0.07920 0.07962 0.08033 0.08216 0.08258 0.08311 0.08347 0.08431 0.08581 0.08733 0.09397 0.10013 0.10848 0.11152 0.11668 0.11899 0.11980 0.12934 0.13593 0.13752 0.14054 0.14737 0.15273 0.15832 0.15955 0.15974 0.16002 0.16004 0.16015 0.16073 0.16207 0.17349 0.17588 0.17849 0.18285 0.19097 0.19656 0.21144 0.21946 0.23573 0.23689 0.24697 0.25666 0.25882 0.26343 0.26410 0.26922 0.27091 0.27250 0.27526 0.27624 0.27857 0.28075 0.28101 0.28374 0.28762 0.28866 0.28998 0.29245 0.29356 0.29469 0.29812 0.32742 0.33219 0.33475 0.33725 0.33777 0.33815 0.33853 0.33909 0.33937 0.34004 0.34011 0.34033 0.34059 0.34066 0.34076 0.34085 0.34098 0.34110 0.34171 0.34174 0.34205 0.34229 0.34250 0.34262 0.34268 0.34301 0.34319 0.34367 0.34446 0.34488 0.34542 0.34716 0.34861 0.35290 0.39376 0.45999 0.52518 0.52764 0.88003 RFO step: Lambda=-1.10219841D-07. 1 2 0.00108531 0.00000083 0.00000054 0.00000010 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 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 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 2.79363 1.87451 2.39421 2.73104 1.89158 2.96306 2.91564 2.92551 2.09801 2.98118 2.94075 2.10459 2.95639 2.92373 2.10870 2.92325 3.00421 2.93179 2.97738 2.95505 2.93937 2.93139 2.94146 2.10346 2.93685 2.09112 2.09058 2.10003 2.09499 2.91960 2.09218 2.09758 2.96003 2.85921 2.09776 2.95964 2.08630 2.09098 2.09455 2.09362 2.92143 2.09027 2.09938 2.08530 2.08719 2.90983 2.09698 2.09193 2.08867 2.08382 2.08424 2.08902 2.09154 2.08489 2.90960 2.09011 2.09896 2.09040 2.89498 2.09660 2.10305 1.88742 1.85352 1.89775 1.93930 1.90523 1.94630 1.89513 1.87927 1.95731 1.94798 1.83920 1.98558 1.86917 1.85335 1.98079 2.08519 1.85523 1.81655 1.84599 1.86452 1.88509 1.72415 1.97626 2.01755 1.93284 1.92038 1.90991 1.95689 1.94161 1.88455 1.90897 1.86026 1.95452 1.97311 1.85481 1.93497 1.88153 1.85806 1.97875 1.92027 1.91479 1.90425 1.88673 1.85465 1.93733 1.90587 1.94371 1.90387 1.90212 1.86935 1.95512 1.91317 1.90396 1.91277 1.92146 1.85464 1.81485 1.99373 1.85366 1.98945 1.92153 1.88553 1.81686 1.95920 1.93121 1.95351 1.93594 1.86850 1.96077 1.90817 1.91328 1.91891 1.90344 1.85634 2.00276 1.92305 1.87606 1.92286 1.88540 1.84610 1.85623 1.91310 1.92387 1.94968 1.94958 1.87187 1.96787 1.93174 1.90578 1.89107 1.90376 1.86035 1.92930 1.94852 1.95773 1.87497 1.86617 1.88317 1.94201 1.92036 1.97243 1.87097 1.87832 1.87564 1.92104 1.92694 1.93141 1.91062 1.90681 1.86612 1.94889 1.95810 1.79502 1.93162 1.91705 1.90823 2.16111 2.05834 2.06370 1.95234 1.91840 1.92770 1.91070 1.88168 1.87089 -1.08373 1.09637 -3.13830 0.09704 2.22342 -1.99893 3.11330 -0.91855 1.08568 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1.16185 1.26416 -0.87119 -2.89979 -2.99165 1.15619 -0.87241 -0.93894 1.18247 -3.05805 3.13293 -1.02885 1.01381 1.09109 -3.07070 -1.02803 -0.95339 1.14740 -3.10028 1.19317 -2.98923 -0.95372 -3.08021 -0.97942 1.05609 0.94778 3.07703 -1.17708 3.07525 -1.07869 0.95039 -1.17404 0.95521 2.98429 0.36051 -1.74987 2.47682 2.54240 0.43202 -1.62448 -1.61894 2.55386 0.49737 1.51105 -1.62185 -0.57219 2.57809 -2.71384 0.43644 0.15008 2.23680 -1.94969 2.27011 -1.92636 0.17033 -1.92742 0.15930 2.25600 1.00502 3.11627 -1.10437 -3.09587 -0.98462 1.07792 -1.08711 1.02413 3.08668 -3.12115 0.96728 -1.14140 1.01774 -1.17702 2.99749 -1.00089 3.08754 0.97886 3.11659 -0.97702 1.13689 0.99559 -3.09802 -0.98411 -1.04250 1.14707 -3.02220 -0.08965 -2.22044 2.03305 3.04378 0.91298 -1.11671 0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 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1.97308 1.85488 1.93487 1.88160 1.85809 1.97882 1.92027 1.91480 1.90427 1.88661 1.85468 1.93737 1.90590 1.94377 1.90393 1.90194 1.86933 1.95509 1.91319 1.90404 1.91273 1.92146 1.85462 1.81506 1.99357 1.85385 1.98931 1.92150 1.88549 1.81685 1.95921 1.93115 1.95358 1.93599 1.86844 1.96074 1.90818 1.91330 1.91888 1.90350 1.85632 2.00274 1.92303 1.87617 1.92278 1.88539 1.84612 1.85631 1.91313 1.92384 1.94975 1.94946 1.87184 1.96791 1.93172 1.90573 1.89111 1.90376 1.86034 1.92930 1.94854 1.95779 1.87487 1.86626 1.88310 1.94202 1.92033 1.97248 1.87095 1.87832 1.87562 1.92114 1.92685 1.93139 1.91060 1.90684 1.86612 1.94879 1.95798 1.79487 1.93181 1.91712 1.90833 2.16099 2.05843 2.06374 1.95238 1.91832 1.92767 1.91123 1.88121 1.87089 -1.08387 1.09630 -3.13840 0.09654 2.22356 -1.99885 3.11306 -0.91853 1.08545 0.96451 -3.06708 -1.06310 -1.10551 1.14609 -3.13313 1.02172 -3.10787 -1.00000 -3.11710 -0.96351 1.14436 -1.04933 1.10426 -3.07105 -0.94319 -3.07037 1.18868 -3.06358 1.09243 -0.93170 1.14242 -0.98476 -3.00889 -0.95826 -3.04873 1.15310 3.09327 1.00280 -1.07855 1.05114 -1.03933 -3.12069 0.91494 -1.22283 3.02592 -3.13168 1.01373 -1.02071 -1.08031 3.06510 1.03066 -1.05845 3.11851 1.08811 2.93040 0.82418 -1.20622 0.96873 -1.13749 3.11529 -2.84926 1.31760 -0.76852 -0.61762 -2.73394 1.46313 1.33069 -0.78564 -2.87176 0.98136 -1.11836 3.10394 2.89275 0.79303 -1.26786 -1.19149 2.99197 0.93108 -0.71537 -2.89439 1.31240 -2.72062 1.38356 -0.69284 1.35741 -0.82160 -2.89800 -3.07265 -0.98671 1.12938 -0.95271 1.13323 -3.03387 1.29964 -2.89760 -0.78152 0.94954 -1.25121 2.99996 3.08391 0.88316 -1.14885 -1.18164 2.90080 0.86878 1.16817 -1.01389 -3.01765 -0.93703 -3.11908 1.16034 -2.98637 1.11476 -0.88900 1.19757 -3.01464 -0.91806 -2.97372 -0.90274 1.19384 -0.94060 1.13038 -3.05623 -0.95772 -3.09301 1.16159 1.26370 -0.87158 -2.90017 -2.99209 1.15581 -0.87278 -0.93888 1.18258 -3.05799 3.13311 -1.02861 1.01400 1.09123 -3.07050 -1.02789 -0.95338 1.14751 -3.10026 1.19323 -2.98906 -0.95365 -3.08017 -0.97927 1.05614 0.94792 3.07714 -1.17698 3.07536 -1.07861 0.95046 -1.17397 0.95524 2.98431 0.35968 -1.75086 2.47588 2.54142 0.43088 -1.62557 -1.62009 2.55255 0.49611 1.51330 -1.62007 -0.56998 2.57983 -2.71147 0.43834 0.15064 2.23749 -1.94908 2.27071 -1.92562 0.17100 -1.92681 0.16004 2.25666 1.00481 3.11604 -1.10467 -3.09618 -0.98495 1.07752 -1.08744 1.02378 3.08626 -3.12159 0.96693 -1.14204 1.01728 -1.17738 2.99683 -1.00137 3.08716 0.97819 3.11707 -0.97661 1.13757 0.99613 -3.09756 -0.98338 -1.04196 1.14753 -3.02147 -0.08984 -2.22093 2.03254 3.04402 0.91293 -1.11679 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000010 0.008065 0.001085 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.567544e-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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 23 24 24 22 57 23 24 58 5 6 12 25 8 10 26 7 14 27 11 13 19 9 16 20 15 18 28 11 29 30 31 32 15 33 34 17 23 35 17 36 37 38 39 21 40 41 42 43 22 44 45 46 47 48 49 50 51 22 52 53 54 24 55 56 1.4783 0.992 1.267 1.4452 1.001 1.568 1.5429 1.5481 1.1102 1.5776 1.5562 1.1137 1.5645 1.5472 1.1159 1.5469 1.5898 1.5514 1.5756 1.5637 1.5554 1.5512 1.5566 1.1131 1.5541 1.1066 1.1063 1.1113 1.1086 1.545 1.1071 1.11 1.5664 1.513 1.1101 1.5662 1.104 1.1065 1.1084 1.1079 1.546 1.1061 1.1109 1.1035 1.1045 1.5398 1.1097 1.107 1.1053 1.1027 1.1029 1.1055 1.1068 1.1033 1.5397 1.106 1.1107 1.1062 1.532 1.1095 1.1129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 22 24 5 5 5 6 6 12 4 4 4 8 8 10 4 4 4 7 7 14 6 6 6 11 11 13 5 5 5 9 9 16 8 8 8 15 15 18 5 5 5 11 11 29 7 7 7 10 10 31 4 4 4 15 15 33 7 7 7 17 17 23 6 6 6 17 17 36 9 9 9 12 12 38 8 8 8 21 21 40 13 13 13 14 14 42 9 9 9 22 22 44 7 7 7 46 46 47 8 8 8 49 49 50 16 16 16 22 22 52 1 1 1 18 18 21 2 2 13 3 3 3 23 23 55 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 57 58 6 12 25 12 25 25 8 10 26 10 26 26 7 14 27 14 27 27 11 13 19 13 19 19 9 16 20 16 20 20 15 18 28 18 28 28 11 29 30 29 30 30 10 31 32 31 32 32 15 33 34 33 34 34 17 23 35 23 35 35 17 36 37 36 37 37 12 38 39 38 39 39 21 40 41 40 41 41 14 42 43 42 43 43 22 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 22 52 53 52 53 53 18 21 54 21 54 54 13 24 24 23 55 56 55 56 56 108.1409 106.1988 108.7329 111.1137 109.1619 111.5148 108.5829 107.6744 112.1456 111.611 105.3784 113.7655 107.0953 106.1892 113.4911 119.4727 106.2968 104.0806 105.7672 106.829 108.0079 98.7864 113.2315 115.5969 110.7437 110.0299 109.4296 112.1213 111.2461 107.9765 109.3759 106.5849 111.9858 113.0509 106.2729 110.8656 107.8039 106.4593 113.3743 110.0236 109.7092 109.1056 108.1016 106.2637 111.0006 109.1982 111.3664 109.084 108.9836 107.1059 112.0199 109.6166 109.0888 109.5937 110.0917 106.263 103.9831 114.2326 106.2067 113.9872 110.0957 108.0328 104.0986 112.254 110.6502 111.9276 110.9214 107.0574 112.3436 109.3301 109.6227 109.9457 109.0593 106.3604 114.7496 110.1826 107.4905 110.1719 108.0255 105.7736 106.3542 109.6125 110.2297 111.7083 111.7025 107.2505 112.7508 110.6808 109.1929 108.3504 109.0773 106.5902 110.541 111.642 112.1695 107.4277 106.9239 107.8975 111.2689 110.0283 113.0119 107.1984 107.6199 107.466 110.0677 110.4055 110.6616 109.4706 109.2522 106.9211 111.6633 112.1908 102.8471 110.6739 109.8387 109.3335 123.8227 117.9342 118.2413 111.8608 109.9161 110.4494 109.475 107.8121 107.1941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 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 57 57 57 58 58 58 6 6 6 12 12 12 25 25 25 5 5 5 12 12 12 25 25 25 5 5 5 6 6 6 25 25 25 4 4 4 10 10 10 26 26 26 4 4 4 8 8 8 26 26 26 4 4 4 14 14 14 27 27 27 4 4 4 7 7 7 27 27 27 6 6 6 13 13 13 19 19 19 6 6 6 11 11 11 19 19 19 6 6 6 11 11 11 13 13 13 5 5 5 16 16 16 20 20 20 5 5 5 9 9 9 20 20 20 5 5 5 9 9 9 16 16 16 8 8 8 18 18 18 28 28 28 8 8 8 15 15 15 28 28 28 5 5 5 29 29 29 30 30 30 4 4 4 33 33 33 34 34 34 7 7 7 23 23 23 35 35 35 7 7 17 17 35 35 6 6 6 36 36 36 37 37 37 8 8 8 40 40 40 41 41 41 9 9 9 44 44 44 45 45 45 16 16 16 52 52 52 53 53 53 2 2 2 13 13 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 23 23 23 23 23 22 22 22 24 24 24 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 18 21 54 23 55 56 8 10 26 8 10 26 8 10 26 7 14 27 7 14 27 7 14 27 15 33 34 15 33 34 15 33 34 9 16 20 9 16 20 9 16 20 11 29 30 11 29 30 11 29 30 11 13 19 11 13 19 11 13 19 17 36 37 17 36 37 17 36 37 10 31 32 10 31 32 10 31 32 17 23 35 17 23 35 17 23 35 46 47 48 46 47 48 46 47 48 15 18 28 15 18 28 15 18 28 21 40 41 21 40 41 21 40 41 49 50 51 49 50 51 49 50 51 12 38 39 12 38 39 12 38 39 22 44 45 22 44 45 22 44 45 7 31 32 7 31 32 7 31 32 9 38 39 9 38 39 9 38 39 14 42 43 14 42 43 14 42 43 2 24 2 24 2 24 13 42 43 13 42 43 13 42 43 22 52 53 22 52 53 22 52 53 1 21 54 1 21 54 1 21 54 1 18 54 1 18 54 1 18 54 3 55 56 3 55 -62.093 62.8172 -179.8115 5.5601 127.3927 -114.5302 178.3788 -52.6289 62.2047 55.2806 -175.727 -60.8934 -63.3217 65.6707 -179.4957 58.5255 -178.0849 -57.3079 -178.6176 -55.2279 65.5491 -60.1389 63.2508 -175.9722 -54.0516 -175.9333 68.094 -175.5365 62.5818 -53.3909 65.4426 -56.4391 -172.4118 -54.9167 -174.6956 66.0538 177.2265 57.4476 -61.803 60.2161 -59.5627 -178.8133 52.4304 -70.051 173.3861 -179.4379 58.0807 -58.4822 -61.9022 175.6164 59.0535 -60.6325 178.7083 62.3806 167.9071 47.2479 -69.0798 55.513 -65.1461 178.5261 -163.2473 75.5013 -44.0308 -35.3832 -156.6346 83.8333 76.2428 -45.0085 -164.5407 56.2241 -64.0744 177.8477 165.7252 45.4266 -72.6512 -68.2917 171.4097 53.3319 -41.0329 -165.8885 75.142 -155.9247 79.2198 -39.7498 77.7293 -47.1263 -166.0958 -176.0993 -56.5767 64.6678 -54.6112 64.9114 -173.8441 74.4243 -166.0531 -44.8086 54.3992 -71.704 171.8738 176.6925 50.5894 -65.8328 -67.6995 166.1974 49.7751 66.9434 -58.087 -172.8894 -53.6807 -178.7111 66.4865 -171.1043 63.8653 -50.9372 68.6033 -172.7366 -52.6106 -170.3947 -51.7345 68.3914 -53.9011 64.7591 -175.115 -54.8547 -177.2008 66.5691 72.4308 -49.9153 -166.1455 -171.409 66.2449 -49.9852 -53.797 67.7503 -175.2134 179.5036 -58.949 58.0873 62.5148 -175.9379 -58.9016 -54.6253 65.741 -177.6332 68.3636 -171.2702 -54.6443 -176.4828 -56.1166 60.5092 54.3038 176.3007 -67.4416 176.1986 -61.8045 54.4532 -67.2676 54.7294 170.9871 20.656 -100.2602 141.9115 145.6688 24.7527 -93.0757 -92.7584 146.3255 28.4972 86.5768 -92.9253 -32.7842 147.7138 -155.4918 25.0061 8.5989 128.1592 -111.7092 130.0676 -110.3721 9.7595 -110.4328 9.1275 129.259 57.5835 178.5491 -63.2755 -177.3804 -56.4148 61.7605 -62.2871 58.6785 176.8539 -178.8289 55.4209 -65.3976 58.3122 -67.438 171.7435 -57.3469 176.9028 56.0844 178.5674 -55.9789 65.1391 57.0428 -177.5035 -56.3855 -59.7311 65.7225 -173.1595 -5.1363 -127.222 116.4854 174.3955 52.3098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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0.00314 0.19549 0.03924 -0.14818 0.09646 -0.01901 0.09674 0.01973 -0.01515 -0.02860 0.02416 -0.01103 -0.11016 0.07623 0.05886 0.00028 -0.06173 -0.04692 0.07190 -0.08611 -0.05563 -0.03784 0.05678 0.02210 -0.01394 -0.23597 0.08692 0.00294 0.19913 -0.05370 0.16535 -0.08220 0.10282 0.19253 0.22766 -0.24981 0.21550 -0.02714 -0.07028 0.01258 0.03860 -0.05644 -0.13463 0.03183 -0.17450 0.09321 -0.00786 0.17790 0.01780 0.32667 0.11063 0.09123 0.09038 -0.26971 0.04452 -0.32370 -0.00169 -0.15663 0.22444 0.16543 -0.02394 0.18770 -0.06108 -0.10640 -0.22869 0.32059 0.11828 -0.10461 -0.07932 0.11853 0.14079 0.07844 0.02033 -0.17374 -0.04392 -0.18084 -0.12689 -0.13651 -0.14341 -0.18113 0.05519 -0.01507 0.08297 -0.06310 0.03099 -0.02797 -0.14828 0.01364 -0.11746 -0.03086 0.03107 -0.01625 0.00778 -0.36920 -0.05523 0.22002 -0.69545 0.50674 -0.17430 -0.69382 -0.97918 0.23568 -1.37761 -0.02119 0.46532 -0.57103 -0.29565 0.04088 0.28918 0.29149 0.04080 0.09194 -0.06882 -0.13882 -0.07216 0.20477 -0.10088 -0.08838 -0.41193 -0.08229 0.07518 0.08887 -0.20316 -0.11718 -0.13537 0.02037 -0.07178 0.19380 -0.00384 0.09235 -0.13750 0.05369 -0.01448 -0.00272 0.24591 0.19491 0.16127 -0.03865 -0.21085 0.27278 0.03634 -0.08975 -0.15271 -0.10848 -0.08434 -0.13936 -0.05665 0.03626 0.11025 0.00424 0.04668 0.01609 -0.01058 0.01000 0.03480 0.07047 0.05688 -0.02928 -0.09380 0.51386 0.29073 0.01731 -0.00947 -0.00647 0.00892 -0.01278 -0.01481 -0.01191 -0.00207 0.00411 0.00095 0.00094 -0.00409 -0.00226 0.00673 -0.01272 0.00716 0.00251 0.01892 -0.00269 0.00957 0.01098 0.01816 0.00003 0.00415 -0.00369 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 -2.2201 0.0878 -0.6939 2.3277 -198.7600 -149.1002 -142.7191 4.4185 -20.4488 -1.9060 -35.2336 14.4262 20.8074 4.4185 -20.4488 -1.9060 -119.6559 -13.5746 -21.5582 -8.1223 -36.7985 9.4228 56.5124 4.7363 -5.9587 -32.3838 -11724.8427 -2031.7458 -1206.3650 71.6159 -829.3120 -77.2535 -13.5521 -48.6228 -16.7539 -2072.1691 -1808.8242 -520.8297 -32.3509 -41.4664 66.8637 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2228999999998 AuxInfo=1/0/N:20,19,15,12,14,17,21,10,16,11,18,24,9,22,4,6,5,13,23,8,7,3,1,2/CRV:19.3,24.1/rA:58OO1OCCCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s8;s5;s7s10;s4;s7;s6;s9s12;s8;s13s14;s9;s7;s8;s16;s1s18s21;s2s13;s3s23;s4;s5;s6;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s24;s24;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4728840 0.1195031 0.1123384 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= 293 293 293 294 294 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 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= 22578 NPrTT= 112234 LenC2= 19822 LenP2D= 61960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.68D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 292 292 293 294 294 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1044.27663562399 -1044.49393708373 -0.217301459746 -1044.77591471415 -0.281977630420 -1043.86648540974 0.909429304412 -1044.77147415076 -0.904988741022 -1044.87805026638 -0.106576115614 -1044.87830184248 -0.000251576102 -1044.87853327284 -0.000231430362 -1044.87854107544 -0.000007802596 -1044.87910537457 -0.000564299131 -1044.87910636001 -0.000000985442 -1044.87910600121 0.000000358802 -1044.87910663946 -0.000000638253 -1044.87910666438 -0.000000024924 -1044.87910666543 -0.000000001048 -1044.87910666541 0.000000000027 -1044.87910666549 -0.000000000087 -1044.87910667 17 1.040917845950e+03 -7.086597815169e+03 2.674063472292e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1147296721. IVT= 307570 IEndB= 307570 NGot= 4160749568 MDV= 3028204508 LenX= 3028204508 LenY= 3028109203 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.73441366e-01 3.45544092e-02 -2.73019343e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031660812 0.007479206 -0.021766481 0.037585103 -0.017998779 0.008607199 0.027869425 0.019479920 0.014052431 -0.001901773 0.003593040 -0.006918296 -0.000082519 0.000078619 0.006309186 -0.008170676 -0.004505146 0.009701476 -0.007149164 0.013699693 0.000651072 0.000683001 0.001273328 0.006521909 0.003347139 -0.002309408 -0.005893882 -0.003283067 -0.004075373 -0.000827165 -0.004527935 0.000868658 0.003408134 0.000422486 -0.000466666 0.001320834 0.008104225 -0.012209474 0.002438675 -0.004365901 -0.006540346 -0.002879661 -0.001370019 -0.000877015 0.003613360 0.003468852 -0.001925519 -0.000349685 0.000337277 -0.010677635 -0.006792528 -0.001156597 -0.003941107 0.009472524 -0.000945688 -0.004670071 -0.003582552 0.000291773 -0.000770756 -0.002718993 -0.002527846 0.005737202 0.006531018 0.015711247 -0.004544022 0.008350075 -0.026896548 0.006809494 -0.002788374 -0.004728585 -0.000218314 -0.008024890 0.002199032 -0.000971145 0.009250946 -0.002457221 -0.000303311 -0.009380755 -0.000547083 0.006289776 -0.005634299 -0.005674388 0.002278869 0.006066366 0.000437501 -0.000668862 0.007895957 -0.004713384 0.006245575 -0.000207797 -0.000044477 0.000146093 -0.008798416 0.005076898 0.006102115 0.003008515 0.004406258 -0.005702146 -0.000111178 0.000130726 0.002119706 -0.008539370 -0.006527799 0.006987071 -0.004211033 -0.003491078 -0.005303489 -0.002309986 -0.001434490 -0.003740781 0.005871619 -0.005996992 -0.003918828 -0.003089253 0.001192266 -0.002168114 0.007361211 0.005831608 0.003676141 0.003729866 -0.005008158 -0.002640097 0.005319332 0.007805823 0.004723475 0.001453291 0.003245473 -0.001973141 -0.004825353 0.007696207 0.002525544 -0.004340756 -0.004817248 -0.004292321 -0.000180659 0.004781317 0.005604912 0.001156736 -0.006186010 0.000074346 0.002092744 0.003549179 -0.005362374 -0.000525924 0.003595208 0.005406476 0.002306563 -0.006542244 -0.000268153 0.001604602 0.004132376 -0.006081929 0.001234458 -0.004503794 0.005249658 -0.000468705 0.006938598 -0.002482247 -0.006586255 -0.006694812 0.001253615 0.000119340 -0.001149574 0.003280680 0.006849084 -0.016663452 0.001978445 -0.001564456 0.012131031 0.001007655 -0.010283823 0.010249305 -0.002362743 -0.012697999 0.037585103 0.007610383 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1044.91178162373 -1044.91180051087 -0.000018887140 -1044.91180008021 0.000000430657 -1044.91180073170 -0.000000651486 -1044.91180079276 -0.000000061065 -1044.91180080777 -0.000000015003 -1044.91180080805 -0.000000000288 -1044.91180080802 0.000000000029 -1044.91180081 8 1.039466887721e+03 -7.025370685667e+03 2.644213102440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1147296721. IVT= 307570 IEndB= 307570 NGot= 4160749568 MDV= 3028204508 LenX= 3028204508 LenY= 3028109203 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 -18.775130 -18.753601 -18.752951 -9.998424 -9.955529 -9.945084 -9.925692 -9.921229 -9.913857 -9.903639 -9.903369 -9.903354 -9.902220 -9.901726 -9.900107 -9.896823 -9.895812 -9.894851 -9.894574 -9.893296 -9.892812 -9.892553 -9.885382 -9.884372 -0.973778 -0.921357 -0.919731 -0.797292 -0.774681 -0.730488 -0.718909 -0.695381 -0.693488 -0.674433 -0.659832 -0.643906 -0.628007 -0.614524 -0.606421 -0.571976 -0.554644 -0.542048 -0.537358 -0.529994 -0.510001 -0.488970 -0.478616 -0.466921 -0.456585 -0.443290 -0.436698 -0.430243 -0.423896 -0.418850 -0.412033 -0.407239 -0.401100 -0.395388 -0.387830 -0.380716 -0.378653 -0.370911 -0.365644 -0.361587 -0.356364 -0.346276 -0.343549 -0.340399 -0.332788 -0.331805 -0.328803 -0.325700 -0.320018 -0.314333 -0.307798 -0.305771 -0.303379 -0.300162 -0.296832 -0.289671 -0.285230 -0.281720 -0.278541 -0.275245 -0.268872 -0.263234 -0.255595 -0.248020 -0.240667 -0.222879 -0.216995 -0.211259 -0.080251 0.040971 0.052947 0.056833 0.062424 0.067682 0.068298 0.074633 0.084371 0.086142 0.094241 0.100249 0.102643 0.108411 0.109311 0.115945 0.118600 0.119909 0.122195 0.127586 0.129151 0.133513 0.136177 0.138823 0.145789 0.147619 0.150112 0.151220 0.155526 0.161237 0.163301 0.165219 0.169596 0.171110 0.176048 0.180181 0.184543 0.187162 0.189423 0.190464 0.196132 0.199836 0.207301 0.209384 0.214079 0.219395 0.223165 0.225929 0.229818 0.231857 0.232516 0.236863 0.242087 0.247796 0.249011 0.254545 0.261094 0.266298 0.272620 0.276448 0.283124 0.293244 0.295481 0.301775 0.308162 0.309943 0.319083 0.321301 0.333209 0.339306 0.340175 0.348901 0.351641 0.357124 0.361188 0.368961 0.376119 0.377141 0.382409 0.392659 0.395768 0.399309 0.405960 0.415972 0.419898 0.429757 0.431617 0.437355 0.445460 0.453294 0.455523 0.463266 0.468296 0.475271 0.479857 0.490409 0.496335 0.500121 0.504978 0.515472 0.519758 0.533067 0.545085 0.551967 0.552778 0.558834 0.565112 0.572910 0.578676 0.588012 0.600788 0.602119 0.620098 0.641282 0.645599 0.652889 0.658304 0.686877 0.700557 0.733240 0.744246 0.769314 0.784338 0.792570 0.806199 0.814147 0.820264 0.827222 0.847161 0.856718 0.859275 0.867323 0.891182 0.896645 0.899804 0.914029 0.919987 0.938296 0.946362 0.956958 0.961059 0.968293 0.978221 0.986734 0.988473 1.010562 1.013195 1.020247 1.024259 1.044194 1.058426 1.071905 1.075989 1.086346 1.089415 1.102654 1.109098 1.115766 1.122000 1.124673 1.139089 1.150230 1.151946 1.167180 1.183824 1.187318 1.192115 1.201746 1.206917 1.224725 1.229858 1.239163 1.249439 1.269307 1.279485 1.317438 1.319355 1.329947 1.352660 1.363814 1.399129 1.435476 1.450040 1.468837 1.483994 1.489813 1.563742 1.618680 1.651496 1.668335 1.713829 1.770545 22.406381 22.471703 22.516717 22.572828 22.585406 22.599304 22.602690 22.618548 22.636224 22.648594 22.665727 22.674298 22.679449 22.688847 22.702643 22.708786 22.712001 22.726974 22.744738 22.754216 22.770630 41.496711 41.536753 41.538922 29.117047 29.118708 29.118244 15.954621 15.956886 15.960134 15.958939 15.955705 15.959659 15.956244 15.957388 15.958576 15.956795 15.956706 15.957623 15.956668 15.957204 15.956976 15.956508 15.957074 15.956959 15.956145 15.955409 15.955660 2.536428 2.650656 2.514715 1.278476 1.307006 1.403098 1.332027 1.441787 1.478205 1.533589 1.432339 1.486075 1.500874 1.388365 1.446863 1.391411 1.379199 1.438423 1.465870 1.298213 1.393811 1.256711 1.424320 1.245452 1.350061 1.268763 1.059487 1.035614 1.460964 1.176020 1.185744 1.046658 1.073517 1.160678 1.073078 1.353378 1.187270 1.275526 1.240193 1.074251 1.647803 1.112960 1.189254 1.208795 1.402419 1.388754 1.204131 1.245021 1.470111 1.340651 1.248224 1.235063 1.262443 1.404346 1.338025 1.381644 1.262519 1.450998 2.061134 1.291834 1.368202 1.356958 1.702318 1.516378 1.528393 2.202589 2.210898 2.204589 2.037089 1.344272 1.439060 1.227369 1.258085 1.161221 1.194163 1.114806 1.129285 1.131237 1.131735 1.173800 1.110583 1.194974 1.202208 1.313088 1.209934 1.094146 1.320092 1.058842 1.251682 1.348778 1.332234 1.374217 1.344459 1.409043 1.319699 1.447173 1.274387 1.347899 1.338553 1.316612 1.433785 1.283290 1.231303 1.411763 1.268523 1.232647 1.510838 1.349389 1.323365 1.468790 1.313750 1.449181 1.537992 1.412491 1.362079 1.562518 1.429204 1.457727 1.323001 1.377164 1.379093 1.663748 1.430423 1.511434 1.555157 1.583743 1.698979 1.754147 1.771429 1.466859 1.544042 1.563001 1.524051 1.568097 1.648321 1.881862 1.733809 1.626355 2.018092 1.938097 1.933761 2.009963 1.891872 1.918556 2.117723 2.077654 1.951493 2.034582 2.500299 2.491150 2.163061 2.373034 2.215051 2.045660 2.096673 1.979032 2.121692 2.160275 2.248476 2.403636 2.234778 2.283928 1.961605 2.409327 1.977667 2.295329 2.127378 2.053376 2.240939 2.214940 2.115273 1.874886 2.262299 1.974484 2.132600 2.299654 1.943256 1.982391 2.125580 2.101995 2.170415 2.048611 2.122930 2.213418 2.133588 2.159523 2.264704 2.188682 2.532880 2.086824 2.184988 2.035166 2.333514 2.548022 2.432307 2.483261 2.530918 2.742059 2.714475 2.849328 2.742972 2.967386 2.676710 2.690683 2.847334 2.851795 2.793903 2.880024 2.936396 2.853968 2.907973 2.824349 2.863758 3.000540 2.984978 2.993809 2.940134 2.970739 2.807235 2.864146 2.879208 2.872387 2.799598 2.766003 2.836759 2.797109 2.768985 2.729347 2.805843 2.796301 2.798697 2.712622 2.838131 2.718537 2.724046 2.838710 2.840959 2.803506 2.805219 2.700584 2.720567 2.801071 2.807700 2.821844 2.950128 2.908949 2.875222 2.922371 2.924114 3.210698 3.165492 2.966443 3.266585 3.041172 3.112474 3.395735 4.566840 3.565551 4.929322 4.790123 57.421354 57.419658 57.417507 57.405028 57.397945 57.411416 57.404298 57.413230 57.400327 57.406043 57.394737 57.397012 57.378029 57.397002 57.391938 57.386138 57.373790 57.389998 57.401909 57.399000 57.395764 105.851449 105.846845 105.842564 1.039466887721D+03 PT11379.300S 2017-06-19T03:09:02.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13226 0.85952 0.94098 0.90460 1.12894 1.34643 0.99648 0.34534 0.52390 0.24237 1.13250 0.85915 0.97801 0.84896 1.16322 1.24619 0.97480 0.26659 0.34907 0.33561 1.13228 0.85951 0.94588 0.89143 1.06923 1.31602 1.08233 0.31344 0.51192 0.28329 1.17427 0.81387 0.71778 0.60025 0.87233 0.86385 0.90264 0.03371 0.03582 0.11611 1.17432 0.81393 0.71603 0.62693 0.85839 0.85921 0.89929 0.01255 0.04671 0.10703 1.17430 0.81386 0.71804 0.61300 0.88015 0.86672 0.88925 0.04771 0.05908 0.08695 1.17434 0.81385 0.72169 0.51379 0.85017 0.88124 0.85404 -0.04184 -0.02180 -0.19553 1.17437 0.81389 0.71625 0.56416 0.85348 0.85999 0.85347 -0.03208 -0.07845 -0.09954 1.17431 0.81401 0.71766 0.61228 0.88700 0.86627 0.87220 0.06006 0.00467 0.05601 1.17423 0.81406 0.71691 0.66682 0.86700 0.90210 0.91074 0.10074 0.19607 0.21618 1.17425 0.81404 0.72002 0.66308 0.88209 0.88894 0.90881 0.13227 0.14101 0.25186 1.17423 0.81412 0.72079 0.64129 0.87742 0.90536 0.90259 0.08284 0.21299 0.20113 1.17425 0.81388 0.72231 0.61439 0.88604 0.88818 0.89092 0.04695 0.10773 0.17299 1.17423 0.81414 0.72044 0.62941 0.86513 0.89874 0.92295 0.08192 0.15916 0.31987 1.17424 0.81411 0.71957 0.65720 0.88264 0.88458 0.91490 0.12558 0.13056 0.20615 1.17425 0.81409 0.71950 0.66650 0.90915 0.88939 0.88055 0.18722 0.15574 0.12199 1.17424 0.81416 0.71993 0.62199 0.89924 0.85224 0.92919 0.14245 0.09158 0.23770 1.17425 0.81409 0.72339 0.62389 0.90845 0.89243 0.88443 0.21303 0.14923 0.18106 1.17418 0.81419 0.71956 0.74655 0.92872 0.92951 0.87655 0.23878 0.25724 0.16666 1.17421 0.81419 0.72284 0.72572 0.92367 0.92690 0.87510 0.25899 0.25068 0.16221 1.17424 0.81414 0.72410 0.61329 0.90049 0.90327 0.88602 0.15975 0.16517 0.14657 1.17438 0.81405 0.74305 0.51067 0.92987 0.89622 0.74598 0.21328 0.03529 0.01901 1.17458 0.81364 0.79282 0.35571 0.88616 0.91853 0.67728 0.12554 0.04394 0.14747 1.17427 0.81409 0.74539 0.60445 0.77527 0.90022 0.97572 0.04603 0.11856 0.25532 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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13238 0.85942 0.94757 0.91666 1.11868 1.33693 0.97466 0.36666 0.53346 0.24717 1.13255 0.85914 0.97409 0.87906 1.12730 1.23265 1.00441 0.32015 0.40343 0.30947 1.13234 0.85950 0.94698 0.89863 1.07228 1.15596 1.21444 0.32659 0.42076 0.41809 1.17431 0.81389 0.71612 0.61794 0.86403 0.86147 0.89492 0.03645 0.03885 0.11636 1.17434 0.81394 0.71561 0.63117 0.85692 0.85578 0.89328 0.00748 0.04368 0.10677 1.17435 0.81388 0.71733 0.62132 0.87271 0.85564 0.88300 0.04708 0.04463 0.08335 1.17442 0.81384 0.72200 0.53437 0.82620 0.87360 0.84946 -0.02860 -0.01663 -0.13350 1.17439 0.81389 0.71607 0.56677 0.85038 0.85632 0.85120 -0.01751 -0.07349 -0.09764 1.17435 0.81401 0.71710 0.62328 0.88116 0.86041 0.86363 0.06116 0.00765 0.05453 1.17426 0.81409 0.71659 0.67799 0.86079 0.89990 0.90227 0.10214 0.19408 0.19795 1.17430 0.81408 0.71928 0.66747 0.87368 0.87968 0.90238 0.14289 0.13843 0.22327 1.17428 0.81414 0.71939 0.65870 0.86900 0.89897 0.89387 0.08559 0.21025 0.18802 1.17432 0.81391 0.71994 0.63814 0.86236 0.88089 0.88627 0.02528 0.06133 0.16858 1.17428 0.81417 0.71975 0.64988 0.84954 0.89165 0.91907 0.08980 0.15928 0.28894 1.17428 0.81414 0.71846 0.67225 0.87389 0.87773 0.90884 0.12188 0.12978 0.19846 1.17429 0.81411 0.71853 0.67981 0.90342 0.88347 0.87046 0.18431 0.14565 0.12449 1.17430 0.81418 0.71988 0.64902 0.89363 0.83101 0.92833 0.15742 0.08571 0.22111 1.17429 0.81412 0.72211 0.63579 0.90361 0.88479 0.87737 0.20735 0.14013 0.17046 1.17421 0.81422 0.71942 0.74128 0.92465 0.92662 0.86946 0.22772 0.26211 0.16397 1.17424 0.81421 0.72136 0.73365 0.91849 0.92074 0.87067 0.25542 0.24834 0.16003 1.17429 0.81418 0.72264 0.63011 0.89442 0.89751 0.87329 0.15374 0.16213 0.13184 1.17447 0.81405 0.74129 0.53650 0.91613 0.88343 0.73254 0.19229 0.04536 0.04607 1.17467 0.81368 0.79233 0.40545 0.84699 0.88091 0.71344 0.11147 0.06462 0.11062 1.17434 0.81413 0.74155 0.62634 0.81203 0.89054 0.91445 0.10739 0.13647 0.16719 0.51842 0.25256 0.51755 0.29289 0.51632 0.27807 0.51647 0.29224 0.51670 0.25585 0.51656 0.27373 0.51350 0.28875 0.51521 0.27501 0.51644 0.26466 0.51560 0.27525 0.51441 0.24844 0.51657 0.27023 0.51580 0.24673 0.51402 0.28674 0.51597 0.27151 0.51626 0.27723 0.51296 0.28656 0.51156 0.22713 0.51579 0.27105 0.51567 0.28263 0.51313 0.26813 0.51121 0.26160 0.51430 0.25650 0.51168 0.24023 0.51232 0.26841 0.51111 0.27341 0.51446 0.26314 0.51259 0.26771 0.51420 0.29499 0.51905 0.26429 0.50952 0.25107 0.50698 0.26902 0.49136 0.19131 0.46913 0.16559 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 O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.433584 -0.242244 -0.445564 -0.134319 -0.098970 -0.113267 0.384844 0.359608 -0.057290 -0.540071 -0.535460 -0.512218 -0.231034 -0.556375 -0.489716 -0.498544 -0.474580 -0.530020 -0.823664 -0.817149 -0.454148 -0.082139 0.085824 -0.384434 0.229012 0.189561 0.205607 0.191295 0.227453 0.209706 0.197749 0.209772 0.218898 0.209154 0.237154 0.213203 0.237471 0.199240 0.212519 0.206508 0.200476 0.261305 0.213163 0.201702 0.218742 0.227192 0.229200 0.248083 0.219271 0.215480 0.222397 0.219694 0.190809 0.216668 0.239408 0.224000 0.317334 0.365287 0.00000 -7.96038477e-01 -6.49085018e-01 -9.92622417e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0233 -1.6498 -0.2523 2.6229 -196.1353 -153.5951 -144.8514 -4.9714 -14.2863 1.5818 -31.2747 11.2655 20.0092 -4.9714 -14.2863 1.5818 -47.2325 -36.6986 -29.0199 -33.3123 -102.3987 56.1854 34.0620 -1.9054 -1.1403 -6.8396 -11828.0966 -2084.4858 -1253.1184 -289.3542 -450.4597 -224.8528 27.8139 8.7888 5.7905 -2319.2629 -1956.0043 -545.4351 148.8340 9.5402 6.6042 0 -1044.9118008 7.156E-9 1.932E-5 -23.251987,8.3756345,14.8763525,-3.6960956,-10.6215167,1.1760214 C01 [X(C21H34O3)] -0.7960385 -0.649085 -0.0992622 @ -0.000027445 0.000007602 -0.000020191 -0.000009207 -0.000018625 -0.000021915 -0.000003052 0.000056718 -0.000014378 0.000001959 -0.000000913 -0.000024125 -0.000008890 -0.000015470 0.000018784 -0.000013662 0.000045005 0.000025762 0.000046560 0.000043310 -0.000054584 -0.000024497 -0.000004106 -0.000010459 0.000015713 -0.000004681 0.000012233 0.000021594 -0.000019796 0.000015257 -0.000011220 -0.000017444 -0.000013504 0.000003541 0.000017396 -0.000009746 -0.000043350 -0.000042533 -0.000025153 0.000003811 -0.000021351 -0.000026122 0.000006052 0.000021640 -0.000010830 -0.000007128 -0.000022835 0.000023270 0.000022079 0.000013103 0.000012100 -0.000008754 0.000011422 0.000007316 -0.000005353 -0.000008496 -0.000016113 -0.000011027 -0.000014247 0.000022929 -0.000012168 -0.000039301 0.000001132 0.000058152 -0.000010537 0.000064180 0.000027843 0.000013481 0.000009665 -0.000034569 0.000048154 0.000090279 0.000014311 -0.000004224 -0.000011896 0.000007084 0.000003859 -0.000008101 0.000002295 0.000006930 0.000003588 -0.000001759 -0.000006618 0.000000196 0.000001814 -0.000010677 0.000006394 -0.000002583 0.000014850 -0.000007186 -0.000001443 0.000004556 0.000007314 -0.000000262 0.000013678 0.000015055 0.000007443 -0.000014465 -0.000007171 -0.000001723 -0.000000311 -0.000012619 0.000013987 -0.000005828 0.000010284 -0.000000792 -0.000005821 -0.000012698 -0.000001388 0.000006864 -0.000005495 -0.000001732 -0.000009861 -0.000010735 0.000003559 -0.000012509 0.000005248 -0.000001394 -0.000008648 -0.000001990 -0.000002521 -0.000002934 0.000004355 0.000007146 0.000015575 -0.000018003 -0.000008329 0.000010531 -0.000015132 0.000011483 -0.000001851 -0.000011791 -0.000006054 -0.000010349 0.000003410 0.000002183 0.000015049 0.000009673 -0.000009521 -0.000004581 0.000006792 0.000001008 -0.000000621 0.000000192 0.000000278 -0.000007219 0.000007536 -0.000002448 -0.000013577 0.000001213 -0.000002862 -0.000006978 0.000004144 -0.000016088 0.000005680 0.000020668 0.000000589 0.000004384 0.000001220 -0.000015011 -0.000002525 -0.000015067 0.000044338 0.000014350 -0.000006310 -0.000025293 -0.000015070 -0.000051899 0.000008710 0.000002476 0.000009725 -0.000012009 -0.000011614 0.000023301 300.2228999999998 AuxInfo=1/0/N:20,19,15,12,14,17,21,10,16,11,18,24,9,22,4,6,5,13,23,8,7,3,1,2/CRV:19.3,24.1/rA:58OO1OCCCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s8;s5;s7s10;s4;s7;s6;s9s12;s8;s13s14;s9;s7;s8;s16;s1s18s21;s2s13;s3s23;s4;s5;s6;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s24;s24;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000091475 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C21H34O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.2228999999998 0 1 AuxInfo=1/0/N:20,19,15,12,14,17,21,10,16,11,18,24,9,22,4,6,5,13,23,8,7,3,1,2/CRV:19.3,24.1/rA:58OO1OCCCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s8;s5;s7s10;s4;s7;s6;s9s12;s8;s13s14;s9;s7;s8;s16;s1s18s21;s2s13;s3s23;s4;s5;s6;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s24;s24;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8200.inp" -scrdir="/scratch/" chk=000091475-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000091475 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000375 0.000085 0.050085 0.014510 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.720289e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2296.7788879245 308 712 308 92 92 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 C21H34O3 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 0 300.2228999999998 AuxInfo=1/0/N:20,19,15,12,14,17,21,10,16,11,18,24,9,22,4,6,5,13,23,8,7,3,1,2/CRV:19.3,24.1/rA:58OO1OCCCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s8;s5;s7s10;s4;s7;s6;s9s12;s8;s13s14;s9;s7;s8;s16;s1s18s21;s2s13;s3s23;s4;s5;s6;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s24;s24;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4728840 0.1195031 0.1123384 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= 22578 NPrTT= 112234 LenC2= 19822 LenP2D= 61960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.68D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 298 298 298 298 299 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1044.35073119245 -1044.55114769673 -0.200416504279 -1044.79538070437 -0.244233007641 -1043.65158064530 1.143800059072 -1044.77147603205 -1.119895386752 -1044.91100520551 -0.139529173459 -1044.91118041259 -0.000175207074 -1044.91152694924 -0.000346536648 -1044.91153834178 -0.000011392540 -1044.91181338324 -0.000275041466 -1044.91182560692 -0.000012223677 -1044.91182159162 0.000004015302 -1044.91182609307 -0.000004501457 -1044.91182625015 -0.000000157081 -1044.91182625231 -0.000000002159 -1044.91182625243 -0.000000000119 -1044.91182625241 0.000000000018 -1044.91182625 17 1.039466878429e+03 -7.025370708539e+03 2.644213115934e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307474 IEndB= 307474 NGot= 402653184 MDV= 402457523 LenX= 402457523 LenY= 402362218 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= 402652292 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 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= 1.99D-14 1.00D-09 XBig12= 2.40D+02 3.41D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 4.60D+01 1.31D+00. 174 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 8.35D-02 2.45D-02. 174 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 3.17D-05 4.03D-04. 76 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 2.05D-09 4.96D-06. 4 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 1.16D-13 4.44D-08. 3 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 9.86D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 779 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.838 2.318 211.271 -1.623 -0.514 193.076 387.657 -3.285 359.476 -13.748 13.960 354.622 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15658.700S 2017-06-19T04:14:46.000+02:00 -18.77513 -18.75360 -18.75295 -9.99842 -9.95552 -9.94508 -9.92569 -9.92124 -9.91385 -9.90365 -9.90337 -9.90335 -9.90223 -9.90173 -9.90011 -9.89683 -9.89582 -9.89484 -9.89456 -9.89330 -9.89282 -9.89255 -9.88538 -9.88437 -0.97378 -0.92135 -0.91973 -0.79730 -0.77468 -0.73049 -0.71891 -0.69538 -0.69349 -0.67443 -0.65983 -0.64391 -0.62801 -0.61452 -0.60642 -0.57197 -0.55464 -0.54205 -0.53736 -0.52999 -0.51000 -0.48897 -0.47862 -0.46692 -0.45659 -0.44328 -0.43670 -0.43024 -0.42390 -0.41885 -0.41203 -0.40724 -0.40110 -0.39538 -0.38783 -0.38072 -0.37865 -0.37091 -0.36564 -0.36158 -0.35637 -0.34628 -0.34355 -0.34040 -0.33279 -0.33181 -0.32880 -0.32570 -0.32002 -0.31433 -0.30780 -0.30577 -0.30338 -0.30016 -0.29683 -0.28967 -0.28523 -0.28172 -0.27854 -0.27525 -0.26887 -0.26323 -0.25559 -0.24802 -0.24067 -0.22288 -0.21699 -0.21126 -0.08025 0.04097 0.05295 0.05683 0.06243 0.06769 0.06830 0.07463 0.08437 0.08616 0.09424 0.10025 0.10265 0.10841 0.10931 0.11594 0.11860 0.11991 0.12220 0.12759 0.12915 0.13352 0.13618 0.13883 0.14579 0.14762 0.15012 0.15122 0.15553 0.16123 0.16330 0.16522 0.16960 0.17111 0.17605 0.18019 0.18454 0.18717 0.18942 0.19047 0.19614 0.19983 0.20731 0.20938 0.21408 0.21940 0.22317 0.22594 0.22982 0.23187 0.23252 0.23686 0.24209 0.24780 0.24901 0.25455 0.26110 0.26630 0.27263 0.27645 0.28312 0.29324 0.29549 0.30178 0.30817 0.30994 0.31909 0.32131 0.33322 0.33931 0.34018 0.34891 0.35164 0.35713 0.36119 0.36897 0.37612 0.37714 0.38241 0.39266 0.39577 0.39932 0.40596 0.41597 0.41990 0.42976 0.43162 0.43735 0.44546 0.45331 0.45553 0.46328 0.46830 0.47527 0.47985 0.49042 0.49633 0.50013 0.50500 0.51546 0.51976 0.53307 0.54509 0.55199 0.55279 0.55883 0.56510 0.57290 0.57868 0.58797 0.60078 0.60212 0.62011 0.64130 0.64559 0.65287 0.65832 0.68688 0.70057 0.73324 0.74425 0.76934 0.78432 0.79256 0.80619 0.81416 0.82025 0.82722 0.84716 0.85671 0.85926 0.86733 0.89115 0.89665 0.89979 0.91404 0.91999 0.93830 0.94636 0.95696 0.96106 0.96829 0.97823 0.98673 0.98848 1.01057 1.01320 1.02025 1.02426 1.04419 1.05843 1.07190 1.07599 1.08634 1.08941 1.10266 1.10909 1.11577 1.12201 1.12468 1.13909 1.15024 1.15196 1.16718 1.18381 1.18732 1.19212 1.20174 1.20693 1.22473 1.22986 1.23915 1.24943 1.26930 1.27949 1.31743 1.31936 1.32994 1.35267 1.36380 1.39913 1.43548 1.45003 1.46884 1.48400 1.48980 1.56373 1.61868 1.65150 1.66833 1.71383 1.77055 22.40638 22.47171 22.51672 22.57283 22.58541 22.59931 22.60269 22.61855 22.63622 22.64859 22.66573 22.67430 22.67946 22.68885 22.70265 22.70879 22.71200 22.72697 22.74474 22.75422 22.77063 41.49672 41.53675 41.53893 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 O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.433586 -0.242272 -0.445566 -0.134269 -0.099055 -0.113469 0.384478 0.360087 -0.058269 -0.540225 -0.535008 -0.512448 -0.231294 -0.556360 -0.489136 -0.498608 -0.474475 -0.529582 -0.823471 -0.817152 -0.453979 -0.082158 0.085984 -0.384415 0.229035 0.189541 0.205647 0.191364 0.227556 0.209722 0.197717 0.209748 0.218920 0.209214 0.237182 0.213210 0.237437 0.199210 0.212475 0.206508 0.200454 0.261284 0.213140 0.201628 0.218694 0.227172 0.229202 0.248041 0.219275 0.215468 0.222398 0.219642 0.190773 0.216621 0.239387 0.223964 0.317332 0.365288 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 O O O C C C C C C C C C C C C C C C C C C C C C -0.116254 -0.242272 -0.080278 0.094766 0.090486 0.092178 0.384478 0.360087 0.133094 -0.102947 -0.127543 -0.084313 0.005888 -0.105714 -0.077451 -0.091647 -0.000051 -0.109260 -0.119056 -0.160010 -0.043564 0.134463 0.085984 0.078936 0.00000 8.09172696e-01 6.21868135e-01 -1.52094771e-01 2.67838005e+02 2.31808133e+00 2.11271312e+02 -1.62287135e+00 -5.13762733e-01 1.93075593e+02 -14.5242 -2.1032 -0.0009 -0.0008 0.0002 10.5052 28.6111 40.0850 50.0680 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 27.9624 39.8420 50.0489 66.2950 77.1144 107.5713 126.7014 147.2260 158.7024 183.1862 185.7305 203.3554 209.2549 223.1126 229.9797 262.1467 266.8560 269.2311 291.6306 292.3378 306.1909 314.2092 321.7329 339.7879 356.4229 367.2432 380.9603 410.2432 411.0669 422.5100 449.5090 452.8223 460.0914 464.6413 496.4272 497.3002 523.3838 550.5682 586.0083 606.0849 611.2202 646.2345 680.4225 725.9596 738.7661 781.0554 806.3264 819.0543 828.1120 836.7292 844.0839 890.5560 899.1349 902.4220 906.3121 918.6761 928.2726 937.7365 947.0571 956.3932 976.9468 983.0489 997.0240 1001.8926 1008.4835 1017.1152 1022.6064 1026.4058 1035.0539 1041.4674 1048.7910 1067.4301 1075.5504 1088.9487 1093.9690 1104.6888 1117.0651 1117.9835 1126.0273 1130.1148 1143.8660 1156.9670 1166.1930 1172.6538 1178.3115 1187.8600 1194.2427 1204.2273 1210.9239 1218.5784 1229.8109 1239.6313 1249.2998 1250.4740 1253.7275 1268.5893 1271.9563 1278.9753 1289.4419 1293.9426 1296.3383 1306.5461 1316.7261 1320.2720 1322.1527 1326.1578 1327.2672 1334.8513 1338.9069 1345.3593 1346.0689 1348.4477 1350.9251 1353.9756 1367.3372 1372.0803 1387.6194 1392.9760 1403.9571 1443.5379 1457.5472 1460.0188 1465.3956 1466.8782 1470.9795 1473.9359 1475.5384 1476.2025 1478.4145 1481.9502 1488.4287 1492.2654 1493.2903 1602.7431 2903.7181 2925.7967 2936.4773 2939.5314 2946.3561 2957.4375 2960.0746 2965.2198 2967.4370 2971.4137 2972.5767 2976.0250 2978.8579 2989.4151 2991.2380 2993.0099 2995.9517 3010.4173 3015.9762 3017.0355 3019.7179 3030.8753 3032.7635 3036.1677 3045.1080 3049.6294 3053.5054 3060.8726 3077.7069 3081.2706 3084.0017 3095.8355 3402.9201 3540.3081 5.4506 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