Gaussian 09 GINC-KIMIK2025 CBGUSER 000250789 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 312.2335999999998 0 1 AuxInfo=1/0/N:22,17,12,16,20,24,11,18,21,23,13,7,6,10,14,8,9,25,15,5,19,4,1,3,2/CRV:6.3,10.3,18.3,24.1/rA:55OOO1CCCCCCCCCCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4s6;s5;s1s4;s8;s5;s6s11;s9s10;s10;s14;s8;s5;s15s16;s2s15;s14;s19s20;s15;s19;s23;s2s3s24;s6;s7;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;s17;s17;s18;s18;s20;s20;s21;s21;s1;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17606.inp" -scrdir="/scratch/" chk=000250789.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 000250789 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 22 22 22 23 23 24 24 9 50 19 25 25 5 6 7 9 8 11 17 7 12 26 27 28 10 16 29 13 30 13 14 31 12 32 33 34 35 36 37 15 20 38 18 19 22 18 39 40 41 42 43 44 45 21 23 21 46 47 48 49 51 52 53 24 54 25 55 1.4388 0.9858 1.4756 1.4054 1.1977 1.546 1.535 1.5297 1.516 1.5598 1.5652 1.5327 1.5173 1.5224 1.0861 1.0863 1.0881 1.5539 1.545 1.12 1.5342 1.117 1.5361 1.5358 1.1148 1.5447 1.1017 1.1031 1.1031 1.1039 1.1059 1.1087 1.562 1.5398 1.1208 1.5364 1.5646 1.5333 1.5382 1.1101 1.1084 1.1004 1.0959 1.0965 1.105 1.1066 1.5443 1.5222 1.5451 1.101 1.1039 1.1076 1.1012 1.0958 1.1002 1.0945 1.3373 1.0782 1.4944 1.0774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 19 5 5 5 6 7 4 4 4 8 8 11 4 4 7 7 12 4 4 6 6 27 5 5 5 10 10 16 1 1 1 4 4 13 8 8 8 13 13 14 5 5 5 12 12 32 6 6 6 11 11 34 9 9 9 10 10 36 10 10 10 15 15 20 14 14 14 18 18 19 8 8 8 18 18 39 5 5 5 41 41 42 15 15 15 16 16 44 2 2 2 15 15 21 14 14 14 21 21 46 19 19 19 20 20 48 15 15 15 51 51 52 19 19 24 23 23 25 2 2 3 1 2 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 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 25 25 25 50 25 6 7 9 9 9 8 11 17 11 17 17 12 26 12 26 26 27 28 27 28 28 10 16 29 16 29 29 4 13 30 13 30 30 13 14 31 14 31 31 12 32 33 32 33 33 11 34 35 34 35 35 10 36 37 36 37 37 15 20 38 20 38 38 18 19 22 19 22 22 18 39 40 39 40 40 41 42 43 42 43 43 16 44 45 44 45 45 15 21 23 21 23 23 21 46 47 46 47 47 20 48 49 48 49 49 51 52 53 52 53 53 24 54 54 25 55 55 3 24 24 110.3683 109.7216 108.522 117.4914 118.1523 123.2183 116.9158 109.7068 104.3108 109.8207 108.8674 112.375 111.4458 108.4648 122.8793 116.2565 120.2918 116.5548 120.0694 118.457 120.2086 119.6644 110.2378 111.4335 111.2419 106.7491 112.3254 107.193 107.5744 110.0366 109.3763 101.4755 113.4681 111.4924 110.3225 109.9019 108.0255 109.7054 110.6994 108.8639 109.6334 107.5359 111.7286 110.3115 111.3646 110.1633 105.7642 106.0275 111.424 110.3907 111.4041 110.9809 106.6812 112.422 109.3207 108.421 110.5401 109.703 106.2223 110.8608 118.8975 107.1953 104.2195 108.0948 107.1282 107.6862 100.085 114.0486 116.7034 110.3285 107.8137 114.0068 109.6202 109.0448 108.9836 109.1694 105.6833 111.0082 111.9965 111.4543 107.677 106.8943 107.5702 109.6906 111.0718 110.3959 109.9312 109.7905 105.8983 109.7231 107.8756 103.3995 105.7446 115.9432 113.9221 104.7298 111.8199 111.3758 111.6642 111.0448 106.3192 106.6699 109.1908 111.9036 111.3628 111.7401 106.0197 111.9878 110.5356 112.0787 106.34 107.7808 107.8538 110.407 120.6796 128.9115 109.0668 130.2601 120.6725 119.3579 107.3993 133.2428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 50 50 50 25 25 25 19 19 6 6 6 7 7 7 9 9 9 5 5 9 9 5 5 9 9 5 5 5 6 6 6 7 7 7 4 4 4 11 11 11 17 17 17 4 4 4 8 8 8 17 17 17 4 4 4 8 8 8 11 11 11 12 12 26 26 4 4 4 7 7 7 26 26 26 5 5 5 16 16 16 29 29 29 5 5 5 10 10 10 29 29 29 1 1 1 4 4 4 30 30 30 8 8 8 14 14 14 31 31 31 8 8 8 13 13 13 31 31 31 5 5 5 32 32 32 33 33 33 10 10 10 20 20 20 38 38 38 10 10 10 15 15 15 38 38 38 14 14 14 19 19 19 22 22 22 14 14 14 18 18 18 22 22 22 14 14 14 18 18 18 19 19 19 8 8 8 39 39 39 40 40 40 2 2 2 15 15 15 23 23 23 2 2 15 15 21 21 14 14 14 46 46 46 47 47 47 19 19 54 54 23 23 55 55 1 1 1 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 9 9 9 19 19 19 25 25 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 21 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 4 13 30 15 21 23 3 24 8 11 17 8 11 17 8 11 17 12 26 12 26 27 28 27 28 1 13 30 1 13 30 1 13 30 10 16 29 10 16 29 10 16 29 12 32 33 12 32 33 12 32 33 41 42 43 41 42 43 41 42 43 27 28 27 28 11 34 35 11 34 35 11 34 35 13 14 31 13 14 31 13 14 31 18 39 40 18 39 40 18 39 40 10 36 37 10 36 37 10 36 37 9 36 37 9 36 37 9 36 37 15 20 38 15 20 38 15 20 38 6 34 35 6 34 35 6 34 35 18 19 22 18 19 22 18 19 22 21 46 47 21 46 47 21 46 47 16 44 45 16 44 45 16 44 45 2 21 23 2 21 23 2 21 23 51 52 53 51 52 53 51 52 53 15 44 45 15 44 45 15 44 45 20 48 49 20 48 49 20 48 49 24 54 24 54 24 54 19 48 49 19 48 49 19 48 49 25 55 25 55 2 3 2 3 -48.957 76.3253 -167.1194 -123.5184 121.7411 0.7559 179.2716 -0.744 -102.014 14.465 134.0053 -166.436 -49.957 69.5833 44.5557 161.0348 -79.4249 -1.3023 139.6901 -145.8078 -4.8153 -13.7078 -153.9212 135.6847 -4.5286 80.7659 -42.1442 -167.4449 -137.8738 99.2161 -26.0847 -68.4194 168.6704 43.3697 -52.9355 -179.1233 63.7931 -166.5059 67.3063 -49.7772 69.5406 -56.6472 -173.7308 -22.3687 -144.8625 97.7917 94.6925 -27.8012 -145.147 -140.8046 96.7017 -20.6441 57.1614 177.5551 -61.8768 -65.2502 55.1434 175.7115 172.241 -67.3653 53.2027 12.5472 154.9442 -137.3887 5.0082 -12.7036 -134.0764 107.5761 52.4398 -68.9329 172.7196 -156.48 82.1473 -36.2002 60.7905 -178.3371 -58.8734 -173.6202 -52.7478 66.7159 -55.6675 65.2049 -175.3314 176.2307 53.7634 -61.4922 50.537 -71.9303 172.8141 -67.1896 170.3431 55.0875 -76.0082 160.839 45.4477 47.2649 -75.8879 168.7208 173.1895 50.0367 -65.3545 -57.0215 65.4454 -177.7428 -176.2702 -53.8032 63.0086 63.154 -174.379 -57.5672 61.2856 -178.0106 -56.4802 -178.3404 -57.6366 63.8938 -58.2236 62.4802 -175.9894 21.9211 143.3067 -97.974 144.6396 -93.9749 24.7444 -98.3332 23.0523 141.7717 -65.5405 172.0626 57.2516 165.4053 43.0084 -71.8026 51.6755 -70.7215 174.4676 -158.122 80.7851 -38.0141 -34.1028 -155.1957 86.005 80.3138 -40.7791 -159.5783 59.0492 -62.6793 -179.8381 170.527 48.7984 -68.3603 -65.9996 172.2719 55.1131 -152.0416 -35.9464 91.331 92.1809 -151.7238 -24.4465 -32.5761 83.5192 -149.2034 52.1887 170.5641 -69.0882 173.5277 -68.0969 52.2508 -57.9809 60.3945 -179.2578 -53.4854 68.9239 -174.9624 69.3299 -168.2608 -52.1471 -175.694 -53.2848 62.8289 133.4001 12.9458 -104.1117 16.0554 -104.3989 138.5437 -112.4297 127.116 10.0585 -0.4953 179.0436 119.6169 -60.8442 -117.2948 62.2441 11.0277 130.078 -111.5631 132.2234 -108.7263 9.6325 -109.3007 9.7496 128.1085 0.0646 179.7956 -179.4257 0.3053 0.4218 -179.5969 -179.3395 0.6418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 330 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 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 111300 LenC2= 19622 LenP2D= 62061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 7.58D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00262 0.00316 0.00336 0.00389 0.00423 0.00531 0.00565 0.00742 0.00776 0.00824 0.01255 0.01403 0.01432 0.01484 0.01662 0.01756 0.02067 0.02078 0.02385 0.02591 0.02677 0.02891 0.02907 0.03415 0.03538 0.03657 0.03743 0.03914 0.04183 0.04305 0.04402 0.04580 0.04675 0.04785 0.04800 0.04869 0.04879 0.05089 0.05108 0.05198 0.05221 0.05302 0.05322 0.05341 0.05379 0.05514 0.05566 0.05580 0.05662 0.05758 0.05844 0.06164 0.06341 0.06484 0.06828 0.06889 0.06980 0.07075 0.07102 0.07276 0.07336 0.07435 0.07590 0.07910 0.07980 0.08216 0.08491 0.08723 0.09287 0.09721 0.09784 0.10084 0.10676 0.11201 0.11335 0.11781 0.12761 0.12968 0.13506 0.14392 0.14532 0.15520 0.15720 0.15874 0.15965 0.15983 0.16013 0.16031 0.16043 0.16104 0.16167 0.16533 0.17715 0.18467 0.19611 0.19718 0.20644 0.20906 0.21929 0.22356 0.23480 0.23845 0.24815 0.25454 0.25656 0.26384 0.26700 0.26959 0.27170 0.27449 0.27956 0.28342 0.28494 0.28784 0.28953 0.28971 0.29169 0.29228 0.29472 0.29581 0.30133 0.31080 0.31501 0.31583 0.32013 0.32114 0.32550 0.32789 0.32866 0.32868 0.32948 0.33062 0.33094 0.33142 0.33274 0.33323 0.33341 0.33395 0.33542 0.33586 0.33708 0.33765 0.34047 0.34084 0.34169 0.34418 0.34434 0.34998 0.35162 0.35260 0.35948 0.36270 0.37152 0.40216 0.43163 0.50237 0.55765 0.97089 RFO step: Lambda=-3.04139238D-07. 1 2 3 0.00187715 0.00000183 0.00000000 0.00000122 0.00000044 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 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 2.80844 1.87387 2.82385 2.70417 2.35087 2.94183 2.91084 2.91640 2.87144 2.98274 2.97199 2.92806 2.90402 2.89196 2.06997 2.06814 2.07207 2.95939 2.94188 2.10858 2.89746 2.10459 2.91932 2.91581 2.09378 2.94206 2.08614 2.09057 2.09015 2.09237 2.09759 2.08932 2.94842 2.93415 2.10816 2.92175 2.97938 2.93587 2.93196 2.08854 2.09178 2.08622 2.08832 2.09030 2.09661 2.09303 2.97133 2.86592 2.95797 2.08565 2.08974 2.08481 2.08545 2.08489 2.08400 2.08302 2.56653 2.06415 2.81282 2.05911 1.87932 1.91267 1.89290 2.04280 2.07953 2.11055 2.05063 1.89393 1.79350 1.95757 1.92257 1.95605 1.93334 1.88855 2.10921 2.03732 2.05929 2.07758 2.09487 2.04262 2.07523 2.03706 1.98807 1.96942 1.96636 1.85483 1.94969 1.84533 1.86826 1.94699 1.84919 1.89325 1.95939 1.89892 1.91474 1.93213 1.90234 1.91144 1.93293 1.87394 1.91083 1.86284 1.95678 1.90943 1.95814 1.91990 1.85704 1.82210 1.97025 1.90979 1.95373 1.93483 1.87371 1.95592 1.89549 1.89095 1.91399 1.92758 1.87792 1.97602 2.07844 1.84704 1.81830 1.86279 1.86940 1.89500 1.74153 1.97391 2.03638 1.92871 1.88345 1.97863 1.91588 1.91471 1.90410 1.89540 1.85063 1.94845 1.94700 1.92042 1.89416 1.87848 1.87243 1.92574 1.91457 1.93360 1.90493 1.91840 1.86548 1.95014 1.92435 1.80017 1.80974 2.01006 1.97292 1.82265 1.95702 1.92727 1.95140 1.93677 1.87000 1.85548 1.88268 1.93873 1.95556 1.96091 1.86997 1.95901 1.91367 1.95000 1.87037 1.87536 1.89247 1.93575 2.13415 2.21292 1.90695 2.24714 2.12909 2.13458 1.86915 2.27945 0.79252 2.92970 -1.29876 -2.16796 2.11240 0.00110 3.13516 -0.00798 -1.71751 0.31827 2.39528 -2.84896 -0.81318 1.26383 0.79143 2.82722 -1.37896 -0.00325 2.48095 -2.49887 -0.01467 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0.00054 0.00056 0.00069 0.00058 0.00061 0.00008 -0.00003 -0.00001 0.00020 0.00010 -0.00001 0.00035 0.00025 0.00014 0.00027 0.00016 0.00006 0.00020 -0.00024 0.00003 0.00034 -0.00010 0.00017 0.00013 -0.00031 -0.00003 -0.00034 -0.00027 -0.00035 -0.00059 -0.00052 -0.00061 -0.00058 -0.00050 -0.00059 0.00076 0.00065 0.00041 0.00095 0.00084 0.00060 0.00087 0.00076 0.00052 -0.00152 -0.00149 -0.00162 -0.00172 -0.00168 -0.00182 -0.00170 -0.00167 -0.00180 -0.00043 -0.00041 -0.00042 -0.00033 -0.00032 -0.00033 0.00011 0.00012 0.00011 0.00022 0.00034 0.00016 0.00003 0.00016 -0.00002 -0.00015 -0.00003 -0.00021 0.00237 0.00231 0.00240 0.00216 0.00210 0.00219 0.00241 0.00235 0.00244 -0.00079 -0.00063 -0.00063 -0.00090 -0.00074 -0.00074 -0.00082 -0.00066 -0.00066 -0.00128 -0.00171 -0.00174 -0.00144 -0.00187 -0.00191 -0.00148 -0.00191 -0.00194 -0.00035 0.00003 -0.00022 0.00015 -0.00022 0.00015 0.00195 0.00234 0.00239 0.00201 0.00240 0.00245 0.00207 0.00245 0.00251 0.00036 0.00021 -0.00003 -0.00019 -0.00023 -0.00030 -0.00009 -0.00016 2.80818 1.87357 2.82402 2.70415 2.35094 2.94144 2.91098 2.91622 2.87160 2.98275 2.97228 2.92809 2.90388 2.89203 2.06994 2.06820 2.07207 2.95935 2.94178 2.10861 2.89749 2.10469 2.91938 2.91594 2.09376 2.94217 2.08611 2.09059 2.09018 2.09237 2.09763 2.08931 2.94840 2.93410 2.10821 2.92184 2.97931 2.93598 2.93190 2.08862 2.09176 2.08617 2.08841 2.09031 2.09664 2.09303 2.97152 2.86589 2.95792 2.08564 2.08976 2.08478 2.08550 2.08488 2.08397 2.08303 2.56657 2.06419 2.81288 2.05913 1.87982 1.91270 1.89321 2.04308 2.07968 2.10981 2.05048 1.89421 1.79334 1.95728 1.92251 1.95601 1.93361 1.88839 2.10923 2.03696 2.05970 2.07763 2.09475 2.04285 2.07500 2.03731 1.98794 1.96989 1.96633 1.85481 1.94924 1.84522 1.86841 1.94724 1.84914 1.89384 1.95901 1.89873 1.91455 1.93235 1.90207 1.91153 1.93300 1.87364 1.91101 1.86292 1.95661 1.90960 1.95798 1.91989 1.85713 1.82217 1.97033 1.90976 1.95362 1.93486 1.87369 1.95596 1.89529 1.89122 1.91416 1.92734 1.87787 1.97611 2.07848 1.84704 1.81790 1.86289 1.86959 1.89515 1.74151 1.97346 2.03643 1.92859 1.88382 1.97824 1.91589 1.91486 1.90430 1.89553 1.85055 1.94838 1.94717 1.92043 1.89381 1.87894 1.87220 1.92572 1.91477 1.93343 1.90483 1.91851 1.86547 1.95023 1.92438 1.80011 1.80981 2.01016 1.97269 1.82254 1.95714 1.92724 1.95137 1.93675 1.87007 1.85542 1.88290 1.93853 1.95586 1.96066 1.86998 1.95896 1.91377 1.94983 1.87029 1.87545 1.89258 1.93582 2.13409 2.21292 1.90693 2.24708 2.12915 2.13468 1.86914 2.27937 0.79217 2.92900 -1.29942 -2.16790 2.11230 0.00130 3.13523 -0.00797 -1.71721 0.31853 2.39563 -2.84877 -0.81302 1.26408 0.79107 2.82681 -1.37927 -0.00377 2.48031 -2.49910 -0.01501 -0.20161 -2.73449 2.45022 -0.08266 1.25974 -0.81270 -2.93475 -2.59479 1.61595 -0.50609 -1.38153 2.82922 0.70717 -0.86418 -3.09182 1.15054 -2.81502 1.24052 -0.80030 1.30691 -0.92073 -2.96155 -0.51826 -2.66869 1.55854 1.49718 -0.65325 -2.70921 -2.61182 1.52094 -0.53502 1.24187 -2.91906 -0.84319 -0.89373 1.22853 -2.97880 -3.04876 -0.92650 1.14936 0.23342 2.72483 -2.41992 0.07148 -0.31826 -2.44420 1.75359 0.81884 -1.30710 2.89069 -2.81620 1.34104 -0.74435 1.00477 3.13497 -1.05803 -3.04183 -0.91163 1.17856 -1.01569 1.11451 -3.07848 -3.12408 1.02495 -1.00199 0.92062 -1.21354 3.04271 -1.09134 3.05768 1.03074 -1.25136 2.91459 0.87966 0.87795 -1.23928 3.00897 2.99093 0.87370 -1.16124 -0.99118 1.11515 -3.10146 -3.10316 -0.99683 1.06975 1.09455 -3.08230 -1.01572 1.00710 -3.13095 -1.02748 3.13690 -1.00114 1.10233 -1.08342 1.06172 -3.11799 0.52434 2.66125 -1.53036 2.67391 -1.47236 0.61922 -1.54575 0.59116 2.68274 -1.05740 3.08617 1.08955 2.94236 0.80275 -1.19387 0.96780 -1.17181 3.11476 -2.79349 1.37358 -0.71056 -0.57206 -2.68817 1.51087 1.39769 -0.71843 -2.80257 0.99269 -1.10652 3.12125 2.94199 0.84278 -1.21263 -1.18108 3.00289 0.94748 -2.79371 -0.72129 1.44314 1.45353 -2.75723 -0.59279 -0.72936 1.34306 -2.77569 1.03561 3.11217 -1.07234 -3.11927 -1.04271 1.05596 -0.87355 1.20301 -2.98150 -0.96211 1.14306 -3.09945 1.17848 -2.99953 -0.95886 -3.09499 -0.98982 1.05085 2.47689 0.37599 -1.66852 0.38675 -1.71415 2.52453 -1.80189 2.38039 0.33588 0.00665 3.12130 2.13601 -1.03252 -2.07116 1.04349 0.10817 2.16123 -2.01555 2.22810 -2.00203 0.10438 -1.96831 0.08474 2.19115 -0.01179 3.12328 -3.12494 0.01013 0.01235 -3.13103 -3.12325 0.01656 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000017 0.009869 0.001877 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.197161e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 22 22 22 23 23 24 24 9 50 19 25 25 5 6 7 9 8 11 17 7 12 26 27 28 10 16 29 13 30 13 14 31 12 32 33 34 35 36 37 15 20 38 18 19 22 18 39 40 41 42 43 44 45 21 23 21 46 47 48 49 51 52 53 24 54 25 55 1.4862 0.9916 1.4943 1.431 1.244 1.5567 1.5403 1.5433 1.5195 1.5784 1.5727 1.5495 1.5367 1.5304 1.0954 1.0944 1.0965 1.566 1.5568 1.1158 1.5333 1.1137 1.5448 1.543 1.108 1.5569 1.1039 1.1063 1.1061 1.1072 1.11 1.1056 1.5602 1.5527 1.1156 1.5461 1.5766 1.5536 1.5515 1.1052 1.1069 1.104 1.1051 1.1061 1.1095 1.1076 1.5724 1.5166 1.5653 1.1037 1.1058 1.1032 1.1036 1.1033 1.1028 1.1023 1.3582 1.0923 1.4885 1.0896 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 19 5 5 5 6 7 4 4 4 8 8 11 4 4 7 7 12 4 4 6 6 27 5 5 5 10 10 16 1 1 1 4 4 13 8 8 8 13 13 14 5 5 5 12 12 32 6 6 6 11 11 34 9 9 9 10 10 36 10 10 10 15 15 20 14 14 14 18 18 19 8 8 8 18 18 39 5 5 5 41 41 42 15 15 15 16 16 44 2 2 2 15 15 21 14 14 14 21 21 46 19 19 19 20 20 48 15 15 15 51 51 52 19 19 24 23 23 25 2 2 3 1 2 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 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 25 25 25 50 25 6 7 9 9 9 8 11 17 11 17 17 12 26 12 26 26 27 28 27 28 28 10 16 29 16 29 29 4 13 30 13 30 30 13 14 31 14 31 31 12 32 33 32 33 33 11 34 35 34 35 35 10 36 37 36 37 37 15 20 38 20 38 38 18 19 22 19 22 22 18 39 40 39 40 40 41 42 43 42 43 43 16 44 45 44 45 45 15 21 23 21 23 23 21 46 47 46 47 47 20 48 49 48 49 49 51 52 53 52 53 53 24 54 54 25 55 55 3 24 24 107.6772 109.5881 108.4552 117.044 119.1483 120.9256 117.4922 108.5144 102.7601 112.1605 110.1554 112.0734 110.772 108.2061 120.849 116.7301 117.9885 119.0363 120.0269 117.0334 118.9021 116.7149 113.9079 112.8396 112.6644 106.2737 111.709 105.7294 107.0434 111.5543 105.9509 108.4754 112.2646 108.7999 109.7064 110.7029 108.996 109.5172 110.7486 107.3687 109.4822 106.7329 112.115 109.4025 112.1929 110.0024 106.4005 104.3987 112.8871 109.4229 111.9405 110.8577 107.3559 112.0659 108.6034 108.3437 109.6633 110.4423 107.5972 113.2175 119.0857 105.8274 104.1807 106.7301 107.109 108.5754 99.7825 113.0966 116.676 110.507 107.9137 113.3671 109.772 109.7048 109.0969 108.5986 106.0331 111.638 111.5551 110.0318 108.5273 107.6288 107.2823 110.337 109.6969 110.7871 109.1445 109.9164 106.8839 111.7345 110.2574 103.1423 103.6902 115.168 113.0399 104.4301 112.1289 110.4243 111.8069 110.9689 107.1434 106.3112 107.8697 111.0813 112.0456 112.3518 107.1412 112.2428 109.645 111.7268 107.1643 107.45 108.4306 110.9104 122.2777 126.7908 109.26 128.7514 121.9876 122.3026 107.0942 130.6031 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 50 50 50 25 25 25 19 19 6 6 6 7 7 7 9 9 9 5 5 9 9 5 5 9 9 5 5 5 6 6 6 7 7 7 4 4 4 11 11 11 17 17 17 4 4 4 8 8 8 17 17 17 4 4 4 8 8 8 11 11 11 12 12 26 26 4 4 4 7 7 7 26 26 26 5 5 5 16 16 16 29 29 29 5 5 5 10 10 10 29 29 29 1 1 1 4 4 4 30 30 30 8 8 8 14 14 14 31 31 31 8 8 8 13 13 13 31 31 31 5 5 5 32 32 32 33 33 33 10 10 10 20 20 20 38 38 38 10 10 10 15 15 15 38 38 38 14 14 14 19 19 19 22 22 22 14 14 14 18 18 18 22 22 22 14 14 14 18 18 18 19 19 19 8 8 8 39 39 39 40 40 40 2 2 2 15 15 15 23 23 23 2 2 15 15 21 21 14 14 14 46 46 46 47 47 47 19 19 54 54 23 23 55 1 1 1 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 9 9 9 19 19 19 25 25 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 21 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 4 13 30 15 21 23 3 24 8 11 17 8 11 17 8 11 17 12 26 12 26 27 28 27 28 1 13 30 1 13 30 1 13 30 10 16 29 10 16 29 10 16 29 12 32 33 12 32 33 12 32 33 41 42 43 41 42 43 41 42 43 27 28 27 28 11 34 35 11 34 35 11 34 35 13 14 31 13 14 31 13 14 31 18 39 40 18 39 40 18 39 40 10 36 37 10 36 37 10 36 37 9 36 37 9 36 37 9 36 37 15 20 38 15 20 38 15 20 38 6 34 35 6 34 35 6 34 35 18 19 22 18 19 22 18 19 22 21 46 47 21 46 47 21 46 47 16 44 45 16 44 45 16 44 45 2 21 23 2 21 23 2 21 23 51 52 53 51 52 53 51 52 53 15 44 45 15 44 45 15 44 45 20 48 49 20 48 49 20 48 49 24 54 24 54 24 54 19 48 49 19 48 49 19 48 49 25 55 25 55 2 3 2 45.4081 167.8595 -74.4135 -124.215 121.0318 0.0633 179.6314 -0.4569 -98.4063 18.2356 137.2395 -163.2336 -46.5917 72.4123 45.3458 161.9877 -79.0084 -0.1864 142.1477 -143.1744 -0.8403 -11.5738 -156.7012 140.3282 -4.7992 72.2242 -46.5265 -168.1459 -148.6062 92.6431 -28.9762 -79.0703 162.179 40.5597 -49.5939 -177.243 65.8347 -161.3733 70.9776 -45.9447 74.8119 -52.8371 -169.7595 -29.6984 -152.9228 89.2864 85.7657 -37.4587 -155.2495 -149.6679 87.1077 -30.6831 71.1278 -167.2541 -48.3063 -51.2264 70.3916 -170.6606 -174.6954 -53.0774 65.8704 13.3718 156.1305 -138.6417 4.117 -18.2646 -140.0748 100.4405 46.8975 -74.9126 165.6027 -161.3933 76.7965 -42.6882 57.6493 179.6979 -60.55 -174.2011 -52.1525 67.5996 -58.1052 63.9434 -176.3045 -179.1097 58.6118 -57.5235 52.6474 -69.6312 174.2335 -62.6454 175.076 58.9408 -71.7348 166.963 50.3685 50.2634 -71.0387 172.3668 171.3632 50.0611 -66.5334 -56.8022 63.8879 -177.7 -177.8184 -57.1283 61.2838 62.6978 -176.6121 -58.2 57.6909 -179.3764 -58.872 179.7119 -57.3554 63.149 -62.0828 60.8499 -178.6457 30.0617 152.4938 -87.6627 153.2376 -84.3303 35.5133 -88.5321 33.8999 153.7435 -60.6279 176.7873 62.4033 168.5304 45.9457 -68.4383 55.4015 -67.1832 178.4328 -159.9681 78.7856 -40.6191 -32.6782 -153.9246 86.6707 80.1791 -41.0673 -160.472 56.9014 -63.3754 178.8589 168.5826 48.3058 -69.46 -67.6771 172.0461 54.2804 -160.0805 -41.3466 82.6766 83.2795 -157.9865 -33.9633 -41.7806 76.9533 -159.0235 59.2005 178.1822 -61.5784 -178.8448 -59.8631 60.3764 -50.1887 68.793 -170.9675 -55.0792 65.5289 -177.5493 67.5737 -171.8181 -54.8964 -177.2827 -56.6746 60.2472 141.9887 21.6404 -95.4996 22.2421 -98.1063 144.7538 -103.1558 136.4959 19.356 0.4008 178.8356 122.3971 -59.168 -118.6557 59.7792 6.0858 123.6955 -115.6195 127.5453 -114.845 5.84 -112.8945 4.7152 125.4002 -0.6965 178.9391 -179.0441 0.5915 0.7211 -179.3773 -178.9438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.2335999999998 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-0.00850 -0.01058 -0.01038 0.00649 0.00838 0.00788 0.00446 0.05335 0.00043 0.00943 -0.01906 0.04724 -0.00601 -0.02656 -0.02963 -0.00198 0.11326 0.00008 0.00004 0.00000 -0.00023 0.00012 -0.00001 -0.00040 -0.00004 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00005 0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00492 -0.00155 -0.00003 0.00043 0.00426 0.03831 0.05552 0.00765 -0.01214 0.01616 -0.00597 0.02846 0.02929 0.03486 0.00846 -0.00518 -0.04805 -0.05499 -0.03533 -0.05498 0.01757 0.12857 -0.04534 -0.03509 -0.01152 0.05903 -0.07246 0.07542 0.04100 0.01743 -0.03834 -0.03198 -0.00589 -0.06913 0.12165 -0.06602 0.02047 -0.03542 0.08935 0.01101 -0.01421 -0.03980 0.02302 0.02024 0.00931 -0.00072 -0.03942 0.02080 0.00545 0.05702 0.03361 0.03188 0.00079 -0.00993 -0.01209 0.00156 0.03127 -0.01875 0.01480 0.00718 0.01496 -0.00068 0.00279 0.00072 -0.00331 0.01148 0.01633 0.00114 0.00188 -0.00601 -0.00549 0.03567 -0.00966 -0.00805 0.02305 0.00804 0.01673 -0.02424 0.01311 -0.00621 -0.00903 0.00411 -0.02195 -0.00633 0.01726 -0.00499 0.01014 -0.06775 0.02833 -0.02560 0.03068 -0.04215 -0.09594 -0.00947 -0.02424 -0.03597 0.01556 -0.01884 -0.01810 0.01544 0.01945 -0.01638 -0.00170 -0.02305 -0.01264 -0.00209 0.07364 -0.01120 -0.06160 0.00758 -0.01983 -0.00677 -0.01240 -0.02486 0.01979 -0.01358 -0.00697 0.00545 -0.01898 -0.00374 0.01242 -0.01112 0.00119 0.04712 0.01244 0.00029 0.00182 0.00476 -0.05546 -0.01557 0.12461 0.02045 -0.00412 0.00201 0.00993 0.01182 0.02966 -0.00448 -0.06687 0.00198 0.02961 -0.07410 -0.09398 0.04501 -0.04320 0.07789 -0.01823 0.04428 -0.01165 -0.01685 -0.02865 0.01932 -0.00829 -0.01616 -0.00003 0.00190 -0.01822 -0.02879 0.01402 0.02577 0.01771 -0.04115 -0.03954 0.01013 -0.02403 -0.02827 -0.00653 -0.00290 0.01155 -0.00199 -0.02749 0.00256 -0.00487 0.00900 0.01626 -0.00206 0.01469 -0.03207 -0.01942 -0.01858 -0.03741 -0.01990 0.00522 -0.03151 0.01368 -0.00354 -0.00516 0.00772 0.01869 -0.02696 0.02214 -0.01880 -0.01440 0.02351 0.03505 0.00244 0.02283 -0.07913 0.05879 0.04328 -0.04552 0.02249 0.07994 -0.03642 -0.05336 0.02257 -0.04493 -0.11404 -0.03400 0.01743 -0.04498 0.09727 -0.09783 -0.02288 0.18181 0.21388 0.09937 0.04485 0.15050 -0.11961 0.00767 0.00016 -0.07227 0.18063 0.01708 -0.04783 -0.06896 0.13582 0.16199 -0.76833 0.14469 -0.38838 0.12304 0.60121 -0.26788 0.09636 -0.10267 0.12206 0.00875 0.11918 0.15017 0.28045 -0.01895 0.00666 0.03991 -0.13259 -0.31624 -0.20930 0.76874 0.33291 -0.21555 0.01099 -0.14057 0.10949 -0.10680 0.01999 -0.03491 0.05934 0.00546 -0.04910 0.01921 0.01178 -0.00461 0.00816 0.00372 -0.00084 0.00222 -0.00019 0.00273 0.00219 -0.00036 -0.00042 0.00070 -0.00180 0.00722 0.00853 -0.00216 0.00288 -0.00178 -0.00100 0.00114 0.00022 -0.00372 0.00002 -0.00525 -0.00083 0.00014 0.00001 -0.00023 -0.00065 -0.00003 0.00118 -0.00018 -0.00023 0.00005 0.00007 0.00010 0.00006 -0.00008 -0.00066 -0.00002 0.00017 0.00006 0.00028 0.00001 0.00003 0.00003 0.00003 0.00000 -0.00013 0.01033 -0.00380 -0.00053 -0.00012 0.00024 0.00224 0.00213 0.00063 0.00166 -0.00183 0.00005 -0.00279 -0.00134 0.00010 0.00153 -0.00053 -0.01086 -0.01421 -0.00976 -0.01949 0.00577 0.03285 -0.01007 -0.00759 -0.00174 0.02185 -0.02538 0.03571 0.02885 0.01319 -0.01897 -0.01316 -0.01159 -0.03791 0.06933 -0.04521 0.01176 -0.04185 0.05520 0.03612 -0.01202 -0.02562 0.01584 0.01243 0.01063 0.01412 -0.04399 0.02990 -0.00261 0.08035 0.04476 0.02476 0.02533 -0.02625 0.00995 0.01062 0.02232 -0.03348 0.01695 0.01172 0.01495 -0.00307 0.00277 -0.00179 -0.00025 0.01462 0.01860 0.00213 -0.00127 -0.02361 -0.01814 0.23216 -0.16472 -0.03788 0.17282 -0.03856 -0.00669 -0.12525 0.13049 -0.06210 -0.17891 -0.15539 -0.13150 0.02219 0.17939 -0.09150 0.01520 -0.41063 0.14113 -0.28576 0.21818 -0.36064 -0.56289 -0.10513 -0.08675 -0.00805 0.14325 -0.26669 0.00545 0.05490 0.07319 0.12144 0.09633 -0.03691 -0.04185 0.19455 0.37324 -0.06985 -0.36088 0.09316 -0.17686 -0.07358 -0.22339 -0.03437 0.23752 0.15289 0.09912 -0.07449 -0.06503 -0.06678 -0.04557 -0.14637 0.08681 0.38848 0.15756 0.23842 -0.00722 -0.12007 -0.74483 -0.18472 1.57234 0.14208 -0.07508 0.01632 0.11964 -0.01070 0.72698 0.05798 -0.96429 0.17454 0.67223 -1.37318 -1.32663 0.45938 -0.20810 1.60825 -0.53805 0.74056 -0.04379 -0.37605 -0.46427 0.24716 -0.21386 -0.16087 -0.10895 0.27937 -0.10915 -0.34968 0.30270 0.36880 0.14115 -1.10023 -1.29717 0.39475 -0.28271 0.06844 -0.32157 -0.22352 -0.29836 -0.05663 -0.13385 0.05341 0.05445 0.09269 -0.20519 0.00819 0.54638 -0.13796 -0.23030 -0.58266 -0.25856 0.80761 0.85749 1.26777 0.11627 0.31281 1.47988 -0.48075 0.45191 0.63583 -0.11186 0.08697 -0.74340 0.35329 0.10170 -0.52834 0.33101 -0.23432 -0.38224 -0.26299 0.26799 0.01683 -0.31081 0.28984 -0.11604 -0.05470 0.05627 0.40201 -0.19022 0.15316 0.20333 -0.25448 0.28393 0.68268 -0.85171 -1.01733 -0.06371 -0.16026 -0.14889 0.50195 -0.24983 -0.20453 0.31638 -0.68811 0.03623 -0.00773 0.19958 -0.50254 -0.66954 2.12783 -0.64709 1.03101 -0.45785 -1.43071 0.39878 -0.51067 0.31393 -0.26795 -0.06467 -0.27960 -0.44540 -1.00481 0.36122 0.01141 0.00369 0.32524 1.16588 0.80245 -2.53040 -1.20779 0.97560 0.01355 0.59955 -0.38048 0.24201 -0.14784 -0.04047 0.16509 -0.13724 0.64011 -0.01790 -0.01373 0.02926 -0.03883 -0.02471 -0.00839 -0.01265 0.00661 -0.02380 -0.01686 -0.00758 0.00493 0.00213 0.01432 -0.02816 -0.03914 0.00915 -0.01283 0.00567 0.01591 0.01026 -0.00328 -0.00465 -0.00054 0.09377 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -3.3175 -1.4524 3.7262 5.1962 -188.2469 -153.9056 -146.2758 12.1752 16.0446 0.9316 -25.4375 8.9038 16.5337 12.1752 16.0446 0.9316 -158.4919 -28.0816 22.5919 46.4357 -10.8627 108.3432 3.0219 -1.5886 15.9274 -27.5796 -11306.7940 -1890.5483 -1036.0297 203.6608 634.2401 37.9617 8.9017 139.8925 -26.5768 -1988.5491 -1823.2895 -468.9584 -24.5208 11.1705 -32.5166 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2335999999998 AuxInfo=1/0/N:22,17,12,16,20,24,11,18,21,23,13,7,6,10,14,8,9,25,15,5,19,4,1,3,2/CRV:6.3,10.3,18.3,24.1/rA:55OOO1CCCCCCCCCCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4s6;s5;s1s4;s8;s5;s6s11;s9s10;s10;s14;s8;s5;s15s16;s2s15;s14;s19s20;s15;s19;s23;s2s3s24;s6;s7;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;s17;s17;s18;s18;s20;s20;s21;s21;s1;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5298958 0.1241875 0.1159793 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= 294 294 294 294 294 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 111300 LenC2= 19587 LenP2D= 61778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 6.85D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 297 297 297 297 297 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1079.97799376666 -1080.17150538840 -0.193511621742 -1080.37548376483 -0.203978376432 -1077.33345148323 3.042032281606 -1080.05057030941 -2.717118826183 -1080.49969367880 -0.449123369385 -1080.52144311292 -0.021749434123 -1080.52415799179 -0.002714878869 -1080.52464466999 -0.000486678207 -1080.52465493578 -0.000010265786 -1080.52466250306 -0.000007567277 -1080.52542852445 -0.000766021391 -1080.52544219605 -0.000013671602 -1080.52544185313 0.000000342922 -1080.52544226750 -0.000000414374 -1080.52544229736 -0.000000029854 -1080.52544229959 -0.000000002229 -1080.52544229970 -0.000000000110 -1080.52544229984 -0.000000000143 -1080.52544230 19 1.076051921493e+03 -7.358049090546e+03 2.780185057346e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310680 IEndB= 310680 NGot= 939524096 MDV= 939326467 LenX= 939326467 LenY= 939229926 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. -1.30521625e+00 -5.71415322e-01 1.46601485e+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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006466682 0.020853793 -0.023538088 -0.005781767 0.004349020 -0.000834817 0.064234656 -0.024513166 -0.035422533 -0.000961712 0.000875998 0.009384472 -0.005464363 -0.003907492 0.003735774 0.001863306 -0.005633948 0.004456159 -0.004508434 0.000959670 -0.005908854 -0.000928061 0.000203400 -0.000748039 -0.003105357 0.001666801 0.014775892 0.000815963 -0.000921321 0.008017964 -0.003298525 -0.003733684 -0.005372250 -0.001919293 -0.003550750 0.005591318 0.000795322 0.005785163 0.004283461 0.000789679 -0.000300133 -0.005957123 -0.001342679 0.000192560 0.012603715 -0.000874361 -0.006432411 -0.003872594 0.001421259 -0.001894110 -0.004671512 0.004998850 -0.005134835 -0.002498532 0.004911918 -0.003887418 -0.001251163 -0.006114409 0.007254613 0.002113196 0.002750964 0.012808525 0.000907355 0.000089040 0.001813722 -0.006944526 -0.016694425 0.011019631 -0.005668313 0.015952814 -0.005808442 -0.008892126 -0.043628990 0.012959128 0.031876237 -0.001853742 0.006195314 0.003635015 0.000028793 -0.008154766 -0.002789795 0.001072968 0.006606059 0.003212323 0.000228119 0.002362244 -0.003083753 0.004296649 -0.007551242 0.000393265 0.001828014 -0.000171608 0.004098579 -0.000125305 -0.000759962 -0.000018002 -0.001663796 0.000213562 -0.001833789 -0.001452791 -0.002236724 0.000664957 0.001407026 0.001040095 0.001834430 0.001267711 -0.003501202 0.002288016 -0.002519384 -0.000836959 -0.000291089 -0.000182330 -0.000421336 -0.004322106 0.001720957 -0.001198883 0.004199210 0.002301757 0.000928893 -0.000888016 0.003982198 0.000436106 -0.005671435 0.001470993 -0.002727963 -0.004441430 -0.004867525 -0.000116425 -0.000207163 -0.000492155 0.001395960 0.002808832 0.000333220 -0.001306166 -0.001090330 -0.000957568 0.001314398 0.001524284 -0.000959417 -0.000498483 -0.001895186 -0.000672442 -0.003330282 0.001257155 0.000721750 -0.000831421 0.002220048 -0.000170464 0.000642467 -0.001236859 0.000840737 0.005412253 -0.001161351 0.000255150 -0.001390471 0.000453461 -0.004112506 -0.000117347 -0.001811164 -0.003316483 -0.001490553 0.009543652 0.004055153 -0.004929872 0.006443171 0.064234656 0.008923447 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1080.54847215029 -1080.54851949668 -0.000047346397 -1080.54851887271 0.000000623977 -1080.54851981397 -0.000000941263 -1080.54851983778 -0.000000023810 -1080.54851985641 -0.000000018633 -1080.54851985782 -0.000000001407 -1080.54851985778 0.000000000036 -1080.54851985783 -0.000000000049 -1080.54851986 9 1.075052124010e+03 -7.317160157814e+03 2.760575753841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310680 IEndB= 310680 NGot= 939524096 MDV= 939326467 LenX= 939326467 LenY= 939229926 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.794357 -18.754085 -18.752327 -10.020842 -9.976489 -9.951247 -9.937790 -9.928793 -9.921034 -9.916413 -9.913049 -9.911705 -9.907290 -9.905192 -9.903671 -9.902410 -9.900562 -9.899642 -9.898831 -9.895662 -9.894496 -9.892992 -9.892672 -9.879660 -9.879507 -0.995046 -0.932784 -0.920974 -0.816808 -0.793393 -0.750023 -0.736685 -0.716622 -0.705418 -0.674256 -0.664789 -0.652511 -0.630366 -0.615863 -0.594760 -0.574366 -0.564035 -0.553530 -0.536399 -0.525900 -0.519579 -0.505355 -0.498815 -0.486047 -0.475369 -0.455881 -0.451228 -0.433039 -0.424834 -0.423406 -0.412197 -0.409598 -0.403777 -0.396426 -0.394269 -0.378521 -0.375927 -0.371567 -0.366587 -0.361212 -0.358242 -0.355766 -0.349117 -0.342862 -0.338444 -0.333373 -0.326807 -0.324126 -0.319807 -0.313632 -0.313133 -0.305366 -0.300038 -0.297401 -0.296384 -0.292753 -0.285568 -0.279497 -0.277918 -0.270528 -0.265697 -0.259012 -0.249722 -0.242267 -0.235322 -0.231624 -0.220767 -0.213595 -0.087360 0.020410 0.036718 0.046670 0.062606 0.063577 0.068337 0.075186 0.077376 0.087249 0.092526 0.092998 0.099170 0.100947 0.104569 0.109085 0.114462 0.116277 0.118065 0.121886 0.125843 0.127984 0.129997 0.135979 0.138826 0.141870 0.145633 0.149593 0.151753 0.155425 0.158481 0.162266 0.165165 0.170578 0.173871 0.177207 0.182220 0.186969 0.189992 0.192194 0.199014 0.203792 0.204046 0.210967 0.218091 0.218872 0.221971 0.226961 0.229512 0.231092 0.238734 0.240568 0.247824 0.251048 0.259435 0.265409 0.266180 0.274431 0.278655 0.286141 0.292037 0.297880 0.305269 0.308120 0.313133 0.322080 0.325140 0.327869 0.335794 0.337090 0.350260 0.351725 0.353595 0.359499 0.360319 0.366539 0.371433 0.378795 0.379787 0.385205 0.387929 0.400414 0.403994 0.407772 0.416132 0.420168 0.424498 0.428766 0.435604 0.442162 0.444911 0.451421 0.459048 0.468064 0.468730 0.478288 0.479817 0.487591 0.492991 0.503161 0.506888 0.510077 0.518107 0.527499 0.533953 0.536703 0.544056 0.553201 0.570012 0.579615 0.582293 0.589230 0.607111 0.626213 0.629017 0.637029 0.648202 0.674103 0.687914 0.690597 0.715138 0.736342 0.739942 0.762858 0.770004 0.783892 0.800818 0.806444 0.818480 0.833259 0.835906 0.854287 0.865067 0.875436 0.885270 0.889120 0.905490 0.916302 0.928912 0.934218 0.940286 0.946845 0.951690 0.968049 0.970189 0.982285 0.999031 1.007367 1.022000 1.043375 1.051107 1.053730 1.073499 1.088113 1.090754 1.100862 1.111918 1.117713 1.134537 1.141397 1.146296 1.148875 1.163217 1.174736 1.186732 1.189239 1.196172 1.204559 1.214616 1.222666 1.245178 1.246500 1.254196 1.259155 1.281782 1.287521 1.308622 1.334838 1.352346 1.360332 1.392013 1.405888 1.422605 1.441716 1.469516 1.504538 1.563961 1.604162 1.670076 1.677916 1.807103 1.857846 22.363064 22.425339 22.473970 22.499772 22.563367 22.598861 22.606837 22.620076 22.621680 22.636147 22.645979 22.654382 22.676865 22.692537 22.697606 22.701233 22.706476 22.714072 22.730695 22.749986 22.777337 22.793198 41.541245 41.546109 41.597989 29.114993 29.118044 29.117056 15.957005 15.958233 15.958854 15.953540 15.954157 15.957917 15.958725 15.955286 15.957072 15.956793 15.956193 15.956177 15.957740 15.958024 15.957231 15.956642 15.956566 15.956721 15.955387 15.956630 15.955394 15.955561 2.429038 2.698736 2.492144 1.399477 1.372294 1.568087 1.530619 1.420784 1.388478 1.488173 1.499498 1.474991 1.611099 1.351646 1.415259 1.381697 1.500529 1.390722 1.433030 1.663333 1.376121 1.416381 1.290928 1.183301 1.516851 1.148607 1.268288 0.991967 1.276745 1.052325 1.247289 1.267710 1.060054 1.205324 1.231867 1.178528 1.236685 1.285422 1.447092 1.732572 1.128425 1.299408 1.234525 1.272892 1.173455 1.339398 1.331734 1.340933 1.354390 1.237729 1.504129 1.538428 1.327352 1.479613 1.364502 1.564995 1.499180 1.329851 1.377410 1.468065 1.364761 1.484567 1.544694 1.647038 1.572108 1.851984 2.421029 2.153834 1.782213 2.050218 1.455803 1.964839 1.175136 1.345234 1.112241 1.175836 1.230424 1.211170 1.207921 1.168737 1.281654 1.246919 1.155457 1.208066 1.343872 1.290142 1.300116 1.400665 1.291157 1.252055 1.241006 1.343150 1.416361 1.404637 1.291264 1.334600 1.145733 1.403833 1.551326 1.280904 1.440404 1.483734 1.276321 1.362246 1.350366 1.327944 1.285655 1.251030 1.207450 1.219528 1.419099 1.394424 1.448593 1.446863 1.374283 1.583966 1.505254 1.462716 1.571029 1.356159 1.627877 1.362035 1.543827 1.525856 1.540721 1.527298 1.641083 1.772656 1.817193 1.431716 1.640767 1.543072 1.878688 1.571702 1.514533 1.573956 1.751190 1.799926 2.039980 1.860289 1.671667 2.039979 1.958916 2.070620 2.155874 1.941668 2.156231 2.122292 2.071198 2.153690 2.043481 2.377550 2.051375 2.322689 2.131445 2.467424 2.068468 2.196507 2.035305 2.278463 2.373756 2.109036 2.004490 1.823960 2.074902 2.145779 2.546234 2.580725 2.162158 2.252609 2.221891 2.027575 2.034197 2.048168 2.216503 1.932677 2.214435 1.955153 1.950971 1.983471 2.072377 2.709828 2.080148 2.232314 2.085429 2.082278 2.102681 2.139130 2.001043 2.337419 2.185663 2.221349 2.257420 2.596341 2.388896 2.398464 2.712067 2.616726 2.460455 2.587080 2.576172 2.462340 2.637005 2.819757 2.739580 2.960291 2.947798 2.995235 3.007297 2.913176 2.864523 2.823202 2.971847 2.934516 2.954671 2.891930 2.989878 2.986954 2.760468 2.848554 2.947112 2.772949 2.872523 2.800432 2.833155 2.741666 2.794598 2.870541 2.886501 2.893846 2.755567 2.691836 2.765950 2.814549 2.811431 2.783483 2.876042 2.889364 2.810617 2.947083 2.871099 2.773703 2.942880 2.777528 2.826988 2.982148 3.060369 2.930089 2.947872 2.929703 2.973672 2.966929 3.075340 3.378256 3.257879 3.536174 3.444265 5.015752 4.779402 5.476083 57.409309 57.422751 57.401811 57.413542 57.414821 57.407824 57.406460 57.403706 57.409729 57.398052 57.399097 57.395922 57.391669 57.388939 57.387359 57.393333 57.384931 57.382398 57.395928 57.405041 57.395863 57.406203 105.845414 105.846758 105.838566 1.075052124010D+03 PT22866.600S 2018-02-10T05:40:51.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13229 0.85948 0.94200 0.90379 1.30522 1.18542 0.97014 0.49455 0.43385 0.18638 1.13241 0.85916 0.94997 0.93243 1.04875 1.20027 1.16937 0.22198 0.37986 0.37072 1.13245 0.85921 0.97760 0.81764 1.10155 1.11363 1.19734 0.26443 0.37037 0.33410 1.17423 0.81394 0.72775 0.46993 0.84590 0.89199 0.89377 -0.16239 -0.09054 0.03227 1.17435 0.81375 0.71712 0.60281 0.86826 0.85252 0.85998 -0.04282 -0.02833 -0.09718 1.17424 0.81418 0.73225 0.54888 0.89760 0.87269 0.87948 0.12085 0.07102 0.15191 1.17416 0.81429 0.72787 0.63530 0.86819 0.94520 0.89350 0.13682 0.26510 0.18264 1.17433 0.81392 0.71691 0.60765 0.86094 0.86246 0.89143 -0.01813 0.04273 0.17133 1.17440 0.81389 0.73626 0.63802 0.91946 0.87476 0.76705 0.17542 0.13119 0.07074 1.17427 0.81390 0.71641 0.61202 0.86882 0.86772 0.89741 0.03805 0.05861 0.10531 1.17428 0.81409 0.72088 0.67728 0.90420 0.88153 0.87935 0.21273 0.16243 0.15967 1.17428 0.81421 0.72614 0.61944 0.90529 0.87455 0.88787 0.20986 0.11363 0.12787 1.17425 0.81406 0.72113 0.65432 0.86892 0.91398 0.89589 0.05181 0.22675 0.18501 1.17433 0.81388 0.71652 0.62485 0.87702 0.85957 0.88150 0.07669 0.04747 0.10702 1.17435 0.81380 0.72075 0.53326 0.83339 0.88035 0.86939 -0.10103 -0.04093 -0.08371 1.17425 0.81408 0.71697 0.66172 0.86255 0.90101 0.90752 0.09024 0.21575 0.18718 1.17421 0.81415 0.72243 0.73663 0.93385 0.90690 0.88390 0.27128 0.22705 0.15899 1.17426 0.81407 0.71864 0.67336 0.87799 0.88032 0.91460 0.12686 0.11314 0.23072 1.17447 0.81366 0.74201 0.57889 0.82249 0.90958 0.78666 -0.05556 0.07434 -0.06444 1.17425 0.81416 0.72016 0.64170 0.85136 0.89489 0.92920 0.08808 0.14857 0.30123 1.17426 0.81412 0.72113 0.64774 0.88849 0.84450 0.94156 0.12896 0.09048 0.27261 1.17417 0.81419 0.72067 0.73208 0.94100 0.93059 0.86520 0.23521 0.26477 0.15009 1.17444 0.81392 0.76503 0.48539 0.89476 0.79012 0.91332 0.10115 0.12743 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0.81382 0.71952 0.55120 0.82711 0.87743 0.86021 -0.09569 -0.04277 -0.07400 1.17426 0.81410 0.71729 0.67230 0.85527 0.90195 0.90714 0.08262 0.21212 0.19412 1.17423 0.81421 0.72005 0.74965 0.91850 0.92732 0.86827 0.26332 0.26636 0.16089 1.17428 0.81408 0.71795 0.68524 0.87426 0.87446 0.91346 0.13041 0.11733 0.22162 1.17452 0.81368 0.74113 0.59252 0.79084 0.89659 0.81027 -0.05238 0.07226 -0.03037 1.17428 0.81418 0.71979 0.65017 0.84169 0.89034 0.92916 0.09168 0.14702 0.28652 1.17430 0.81413 0.72130 0.65511 0.88277 0.82977 0.94125 0.12997 0.09282 0.26574 1.17421 0.81422 0.72041 0.73303 0.93421 0.92539 0.86029 0.23081 0.25638 0.15462 1.17446 0.81395 0.76430 0.49512 0.89479 0.78493 0.90289 0.11197 0.12758 0.14940 1.17439 0.81413 0.75571 0.53882 0.89292 0.83834 0.88768 0.09391 0.21426 0.14285 1.17465 0.81396 0.80438 0.25951 0.82079 0.75697 0.86523 0.08316 0.14913 0.15512 0.51645 0.23828 0.51382 0.25590 0.51298 0.24755 0.51617 0.28544 0.51773 0.29473 0.51551 0.21050 0.51627 0.26386 0.51622 0.25515 0.51306 0.27115 0.51465 0.27795 0.51271 0.27774 0.51385 0.24728 0.51831 0.27083 0.51753 0.24740 0.51651 0.27940 0.51104 0.24806 0.51326 0.26420 0.51216 0.27031 0.51547 0.27626 0.51324 0.26413 0.51673 0.26306 0.51462 0.24404 0.51026 0.23111 0.51476 0.25652 0.48920 0.17256 0.51377 0.25460 0.50867 0.23928 0.51391 0.26415 0.51303 0.21386 0.50880 0.22115 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 O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.452989 -0.262918 -0.203426 0.340453 0.321665 -0.236089 -0.670428 -0.092611 -0.221373 -0.153989 -0.585320 -0.452528 -0.520634 -0.154503 0.388789 -0.531174 -0.862787 -0.523088 0.190933 -0.544815 -0.507146 -0.803563 -0.219393 -0.353016 0.117106 0.245269 0.230276 0.239461 0.198390 0.187536 0.273995 0.219866 0.228636 0.215784 0.207400 0.209551 0.238873 0.210859 0.235076 0.204097 0.240894 0.222535 0.217530 0.208271 0.222629 0.220210 0.241336 0.258628 0.228720 0.338242 0.231635 0.252052 0.221937 0.273108 0.270047 0.00000 -2.42162646e+00 -2.42575062e-03 1.42223550e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1552 -0.0062 3.6150 7.1382 -182.4916 -152.5997 -146.1584 9.3631 13.9756 0.4820 -22.0750 7.8168 14.2582 9.3631 13.9756 0.4820 -302.1559 -11.2766 17.6257 18.2063 58.0371 66.7007 15.4506 -1.2790 10.8561 -19.2541 -11408.5114 -1913.6991 -1113.5358 214.0656 504.0132 42.3738 15.8525 31.6616 -11.1075 -1950.7352 -1766.1907 -487.8210 -71.4232 0.5421 -40.2058 0 -1080.5485199 5.703E-9 4.041E-5 -16.4122245,5.8116251,10.6005994,6.9612552,10.3905158,0.3583328 C01 [X(C22H30O3)] -2.4216265 -0.0024258 1.4222355 @ -0.000060909 -0.000071018 -0.000042000 0.000035953 -0.000015923 0.000011010 0.000070267 -0.000029431 -0.000016661 0.000131695 -0.000192727 -0.000140120 0.000034676 0.000042987 0.000055108 -0.000060819 0.000061467 0.000043006 -0.000013946 0.000088239 0.000074659 -0.000000005 0.000014127 -0.000000307 -0.000144093 0.000078820 -0.000014324 0.000009906 -0.000000251 -0.000006277 -0.000049240 -0.000038158 0.000026412 -0.000015773 -0.000026869 -0.000016387 0.000016826 -0.000040050 -0.000054345 -0.000010480 -0.000005483 0.000017941 0.000072384 0.000032508 0.000019927 0.000015296 0.000003950 -0.000014192 -0.000005648 0.000172348 -0.000018116 -0.000018407 -0.000004685 0.000017193 -0.000084813 -0.000043184 0.000012044 0.000014464 -0.000023825 -0.000016869 -0.000002200 0.000038824 -0.000020683 -0.000052472 0.000006854 -0.000049328 0.000024566 0.000042583 0.000008635 0.000008100 -0.000019366 0.000005685 -0.000034580 0.000042541 -0.000043553 0.000023351 -0.000007672 0.000003057 0.000021579 -0.000044049 -0.000008382 -0.000022412 -0.000018734 -0.000008028 0.000007777 0.000015803 0.000009558 0.000022464 -0.000028559 0.000097156 -0.000021339 0.000016851 0.000020928 -0.000012515 0.000020798 0.000007954 -0.000010652 -0.000014744 -0.000003080 0.000004898 -0.000016014 -0.000003222 0.000001932 0.000005507 0.000012504 -0.000023618 0.000023499 0.000022438 0.000013939 0.000004464 0.000002281 -0.000000828 -0.000016802 -0.000000198 -0.000005396 -0.000000737 -0.000021548 0.000011927 0.000015533 -0.000022440 0.000010229 -0.000053617 0.000012260 -0.000001565 -0.000028643 -0.000043101 -0.000005545 -0.000033472 -0.000002349 -0.000004097 -0.000010753 0.000000406 0.000013953 0.000006124 -0.000004274 -0.000001390 0.000006644 0.000003333 0.000001381 0.000004204 -0.000013609 0.000008653 0.000004256 0.000021313 -0.000005357 -0.000002934 0.000018191 0.000116515 0.000029159 0.000021076 0.000015709 0.000002049 0.000004003 -0.000011812 0.000013113 0.000000835 -0.000014897 0.000004995 0.000012300 -0.000016489 -0.000001524 0.000009897 0.000002855 -0.000009026 0.000012282 312.2335999999998 AuxInfo=1/0/N:22,17,12,16,20,24,11,18,21,23,13,7,6,10,14,8,9,25,15,5,19,4,1,3,2/CRV:6.3,10.3,18.3,24.1/rA:55OOO1CCCCCCCCCCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4s6;s5;s1s4;s8;s5;s6s11;s9s10;s10;s14;s8;s5;s15s16;s2s15;s14;s19s20;s15;s19;s23;s2s3s24;s6;s7;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;s17;s17;s18;s18;s20;s20;s21;s21;s1;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000250789 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C22H30O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.2335999999998 0 1 AuxInfo=1/0/N:22,17,12,16,20,24,11,18,21,23,13,7,6,10,14,8,9,25,15,5,19,4,1,3,2/CRV:6.3,10.3,18.3,24.1/rA:55OOO1CCCCCCCCCCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4s6;s5;s1s4;s8;s5;s6s11;s9s10;s10;s14;s8;s5;s15s16;s2s15;s14;s19s20;s15;s19;s23;s2s3s24;s6;s7;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;s17;s17;s18;s18;s20;s20;s21;s21;s1;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18881.inp" -scrdir="/scratch/" chk=000250789-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 000250789 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000197 0.000050 0.017179 0.006367 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.600316e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2400.9837874447 310 720 310 93 93 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 55 55 55 1.00e+00 60 F C22H30O3 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 0 312.2335999999998 AuxInfo=1/0/N:22,17,12,16,20,24,11,18,21,23,13,7,6,10,14,8,9,25,15,5,19,4,1,3,2/CRV:6.3,10.3,18.3,24.1/rA:55OOO1CCCCCCCCCCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4s6;s5;s1s4;s8;s5;s6s11;s9s10;s10;s14;s8;s5;s15s16;s2s15;s14;s19s20;s15;s19;s23;s2s3s24;s6;s7;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;s17;s17;s18;s18;s20;s20;s21;s21;s1;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5298959 0.1241875 0.1159793 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 111300 LenC2= 19587 LenP2D= 61778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 6.85D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 297 297 297 298 298 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1080.01265971323 -1080.19476860707 -0.182108893840 -1080.33390757607 -0.139138969003 -1078.93091156888 1.402996007196 -1080.40056769487 -1.469656125995 -1080.53941691364 -0.138849218765 -1080.54585796849 -0.006441054852 -1080.54799003443 -0.002132065937 -1080.54823319949 -0.000243165062 -1080.54824494385 -0.000011744357 -1080.54852182688 -0.000276883031 -1080.54853162231 -0.000009795434 -1080.54852283970 0.000008782608 -1080.54853369173 -0.000010852030 -1080.54853420685 -0.000000515119 -1080.54853421510 -0.000000008246 -1080.54853421572 -0.000000000622 -1080.54853421581 -0.000000000087 -1080.54853421582 -0.000000000012 -1080.54853422 19 1.075052005389e+03 -7.317160129739e+03 2.760575802690e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311200 IEndB= 311200 NGot= 939524096 MDV= 939325947 LenX= 939325947 LenY= 939229406 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523232 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= 790000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 3.44D+02 7.55D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 1.41D+02 2.40D+00. 165 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 7.57D-01 1.16D-01. 165 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 5.44D-04 1.25D-03. 84 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 4.64D-08 2.71D-05. 4 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 5.34D-12 4.23D-07. 1 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 3.46D-15 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 749 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.809 14.304 206.361 -3.871 1.831 193.444 450.973 49.805 361.225 -18.741 9.272 365.475 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13677.800S 2018-02-10T06:38:12.000+01:00 -18.79436 -18.75409 -18.75233 -10.02084 -9.97648 -9.95125 -9.93779 -9.92879 -9.92103 -9.91641 -9.91305 -9.91171 -9.90729 -9.90519 -9.90367 -9.90241 -9.90056 -9.89964 -9.89883 -9.89567 -9.89450 -9.89299 -9.89268 -9.87966 -9.87951 -0.99505 -0.93278 -0.92098 -0.81681 -0.79339 -0.75002 -0.73668 -0.71662 -0.70542 -0.67426 -0.66479 -0.65251 -0.63037 -0.61586 -0.59476 -0.57437 -0.56403 -0.55353 -0.53640 -0.52590 -0.51958 -0.50535 -0.49882 -0.48605 -0.47537 -0.45588 -0.45123 -0.43304 -0.42483 -0.42341 -0.41220 -0.40960 -0.40378 -0.39643 -0.39427 -0.37852 -0.37593 -0.37157 -0.36659 -0.36121 -0.35824 -0.35577 -0.34912 -0.34286 -0.33844 -0.33337 -0.32681 -0.32413 -0.31981 -0.31363 -0.31313 -0.30537 -0.30004 -0.29740 -0.29638 -0.29275 -0.28557 -0.27950 -0.27792 -0.27053 -0.26570 -0.25901 -0.24972 -0.24227 -0.23532 -0.23162 -0.22077 -0.21360 -0.08736 0.02041 0.03672 0.04667 0.06260 0.06358 0.06834 0.07519 0.07737 0.08725 0.09252 0.09300 0.09917 0.10095 0.10457 0.10908 0.11446 0.11628 0.11806 0.12188 0.12584 0.12798 0.13000 0.13598 0.13882 0.14187 0.14563 0.14959 0.15175 0.15542 0.15848 0.16227 0.16516 0.17058 0.17387 0.17721 0.18222 0.18697 0.18999 0.19219 0.19901 0.20379 0.20404 0.21096 0.21809 0.21887 0.22197 0.22696 0.22951 0.23109 0.23873 0.24057 0.24782 0.25105 0.25943 0.26541 0.26618 0.27443 0.27865 0.28614 0.29203 0.29788 0.30527 0.30812 0.31313 0.32208 0.32514 0.32787 0.33579 0.33709 0.35026 0.35173 0.35360 0.35950 0.36032 0.36654 0.37143 0.37879 0.37979 0.38520 0.38793 0.40041 0.40399 0.40777 0.41613 0.42017 0.42450 0.42876 0.43560 0.44216 0.44491 0.45142 0.45904 0.46806 0.46873 0.47828 0.47982 0.48759 0.49299 0.50316 0.50689 0.51007 0.51809 0.52750 0.53395 0.53670 0.54405 0.55320 0.57001 0.57961 0.58229 0.58922 0.60711 0.62621 0.62901 0.63703 0.64820 0.67411 0.68791 0.69059 0.71514 0.73634 0.73994 0.76286 0.77000 0.78389 0.80081 0.80644 0.81847 0.83326 0.83591 0.85429 0.86507 0.87543 0.88527 0.88912 0.90548 0.91630 0.92891 0.93422 0.94028 0.94684 0.95168 0.96805 0.97019 0.98229 0.99903 1.00737 1.02200 1.04338 1.05110 1.05373 1.07350 1.08811 1.09075 1.10086 1.11192 1.11771 1.13454 1.14140 1.14630 1.14888 1.16322 1.17474 1.18673 1.18924 1.19617 1.20456 1.21462 1.22267 1.24518 1.24650 1.25420 1.25916 1.28178 1.28752 1.30862 1.33484 1.35235 1.36033 1.39201 1.40589 1.42261 1.44171 1.46952 1.50454 1.56396 1.60416 1.67008 1.67792 1.80711 1.85785 22.36306 22.42534 22.47397 22.49977 22.56337 22.59886 22.60684 22.62007 22.62168 22.63615 22.64598 22.65438 22.67686 22.69254 22.69761 22.70123 22.70647 22.71407 22.73070 22.74999 22.77734 22.79320 41.54125 41.54611 41.59799 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 O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.452978 -0.262938 -0.203432 0.340463 0.321521 -0.236097 -0.670441 -0.092425 -0.221399 -0.153972 -0.585317 -0.452533 -0.520689 -0.154500 0.388711 -0.531326 -0.862767 -0.523016 0.191019 -0.544812 -0.507200 -0.803538 -0.219399 -0.353028 0.117129 0.245273 0.230289 0.239471 0.198374 0.187546 0.273989 0.219868 0.228639 0.215788 0.207407 0.209566 0.238884 0.210849 0.235119 0.204117 0.240899 0.222535 0.217529 0.208277 0.222639 0.220206 0.241333 0.258630 0.228723 0.338247 0.231621 0.252050 0.221943 0.273106 0.270050 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O C C C C C C C C C C C C C C C C C C C C C C -0.114731 -0.262938 -0.203432 0.340463 0.321521 0.009176 -0.200681 0.105949 -0.033854 0.120018 -0.136810 -0.029338 -0.072240 0.056349 0.388711 -0.092090 -0.181804 -0.092101 0.191019 -0.083273 -0.019847 -0.097924 0.053706 -0.082978 0.117129 0.00000 2.42513747e+00 -3.50572346e-02 -1.41588369e+00 2.91808779e+02 1.43038004e+01 2.06361284e+02 -3.87129192e+00 1.83140413e+00 1.93443945e+02 -17.0715 -9.9872 -4.1905 -0.0008 -0.0007 0.0002 34.0597 44.5636 57.4991 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.6261 44.5082 57.4492 84.6852 108.4260 133.9230 148.5369 150.4186 154.1906 203.3344 209.9239 221.2737 227.8169 241.2709 253.9314 272.5486 284.5413 292.2262 303.0949 322.4286 329.7429 346.1849 350.9591 363.0299 383.0610 396.4282 409.6280 419.3876 429.5395 448.4150 474.7455 491.8488 509.7602 520.4884 554.3836 587.6321 592.2711 639.8079 656.7863 673.1049 683.9034 698.9833 718.6675 768.0890 791.0237 801.6392 808.3533 811.1378 816.8150 829.0367 838.5636 850.3699 868.7337 878.1083 891.6631 909.6591 915.3829 918.4394 940.5727 946.6650 962.3296 967.1338 972.9982 977.3614 982.0183 997.0143 1005.2008 1020.0983 1021.2165 1027.7713 1039.3233 1044.8506 1053.7129 1059.6683 1063.4451 1070.5923 1081.9206 1088.3938 1109.1153 1112.3711 1121.0809 1136.9278 1142.9124 1146.2059 1161.7820 1163.5829 1171.7456 1195.0878 1201.8170 1207.1763 1213.1145 1224.4992 1234.6289 1242.5134 1250.5926 1268.0649 1274.9349 1277.4257 1289.4693 1293.7705 1298.6900 1305.0237 1310.4417 1316.2782 1321.6970 1328.5689 1332.8088 1337.2339 1342.3603 1348.8751 1350.4861 1361.9066 1386.1898 1396.4458 1402.0034 1450.4901 1455.4332 1459.1242 1466.3894 1468.4900 1472.2199 1475.6841 1476.7366 1483.4025 1490.3772 1492.4841 1498.6736 1596.4195 1693.5530 2903.1496 2913.1376 2925.1343 2963.1841 2971.1673 2975.6820 2987.4108 2993.5127 2996.2849 3001.5491 3002.5577 3004.0977 3024.5944 3025.6755 3041.6155 3045.9884 3048.2630 3058.9988 3061.3042 3067.3215 3079.2683 3080.5243 3087.0175 3094.5020 3099.3136 3124.3017 3173.8321 3178.2563 3221.7672 3549.1868 4.2591 4.5133 7.8355 3.0087 3.1455 3.0400 2.9778 3.7417 4.0341 1.9459 1.6943 2.4394 2.7021 1.7251 2.6745 2.1208 3.0282 2.1807 2.1508 2.0198 2.8135 2.7826 1.8371 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