Gaussian 09 GINC-KIMIK2069 CBGUSER 000259283 EM64L-G09RevD.01 21-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 284.22349999999983 0 1 AuxInfo=1/0/N:15,18,16,21,14,20,11,9,13,8,10,19,22,17,23,12,7,6,4,3,5,2,1/CRV:13.3,14.3,15.3,22.1/rA:53OO1CCCCCCCCCCCCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s6;s3;s4;s5s9;s7s8;s7;s5;s6;s3;s14;s12s16;s13;s1s18;s12;s20;s17;s2s21s22;s4;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29998.inp" -scrdir="/scratch/" chk=000259283.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259283 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 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 19 19 20 20 20 21 21 21 22 22 5 19 23 4 5 8 15 6 9 24 10 13 7 14 25 11 12 26 11 27 28 10 29 30 31 32 33 34 17 20 35 18 36 37 16 38 39 40 41 42 17 43 44 22 19 45 46 47 48 21 49 50 23 51 52 23 53 1.4572 1.4486 1.2138 1.562 1.5657 1.5355 1.5371 1.5329 1.5387 1.1243 1.5555 1.5379 1.5551 1.5354 1.1158 1.546 1.5522 1.1184 1.5378 1.1103 1.104 1.546 1.1008 1.1016 1.0987 1.1045 1.1069 1.1073 1.5157 1.5452 1.1219 1.5358 1.1012 1.1053 1.5306 1.1064 1.1077 1.0948 1.0942 1.097 1.5038 1.1126 1.1104 1.3452 1.5336 1.1023 1.104 1.1019 1.1013 1.5267 1.1094 1.1074 1.518 1.1087 1.1087 1.4739 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 4 5 5 8 3 3 3 6 6 9 1 1 1 3 3 10 4 4 4 7 7 14 6 6 6 11 11 12 3 3 3 11 11 27 4 4 4 10 10 29 5 5 5 9 9 31 7 7 7 8 8 33 7 7 7 17 17 20 5 5 5 18 18 36 6 6 6 16 16 38 3 3 3 40 40 41 14 14 14 17 17 43 12 12 16 13 13 13 19 19 45 1 1 1 18 18 47 12 12 12 21 21 49 20 20 20 23 23 51 17 17 23 2 2 21 1 3 3 3 3 3 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 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 23 23 23 19 5 8 15 8 15 15 6 9 24 9 24 24 3 10 13 10 13 13 7 14 25 14 25 25 11 12 26 12 26 26 11 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 8 33 34 33 34 34 17 20 35 20 35 35 18 36 37 36 37 37 16 38 39 38 39 39 40 41 42 41 42 42 17 43 44 43 44 44 16 22 22 19 45 46 45 46 46 18 47 48 47 48 48 21 49 50 49 50 50 23 51 52 51 52 52 23 53 53 21 22 22 110.9817 100.3362 107.8074 113.2279 115.7301 108.8819 110.5841 111.0036 103.8798 107.2042 119.5475 107.8326 106.7172 106.3081 106.8629 106.0407 104.853 117.1799 114.8988 107.5391 111.7562 109.6752 109.4534 109.417 108.9681 111.2829 110.883 107.8037 110.5391 108.0639 108.1323 110.6008 109.1075 110.8159 110.6728 110.0409 105.4865 103.9624 111.7463 111.7102 111.481 111.357 106.6902 107.1542 111.8351 108.8883 111.3672 110.8517 106.7594 113.3503 109.7181 109.4957 109.3784 108.764 105.8574 112.9616 109.6387 108.4989 110.7953 106.1983 108.5835 105.5871 112.1838 110.5433 111.934 110.4573 106.2133 110.574 110.2408 110.3767 109.761 110.011 105.7702 111.9469 111.5199 111.0339 107.8738 106.9993 107.2242 113.1763 109.9316 109.3358 108.1316 110.8507 105.0957 117.7202 122.2063 119.8867 104.8926 111.6201 111.0251 111.8769 111.1852 106.3479 108.0273 105.0399 105.7813 113.5149 113.5552 110.2343 112.2007 109.5859 109.8712 109.3979 109.6707 105.9186 111.1381 110.7757 111.1926 109.7356 108.5586 105.2542 123.7467 122.2823 113.9708 121.1925 122.7223 116.0609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 5 5 5 5 5 5 8 8 8 15 15 15 4 4 4 8 8 8 15 15 15 4 4 4 5 5 5 15 15 15 4 4 4 5 5 5 8 8 8 3 3 3 9 9 9 24 24 24 3 3 3 6 6 6 24 24 24 1 1 1 3 3 3 13 13 13 1 1 1 3 3 3 10 10 10 4 4 4 14 14 14 25 25 25 4 4 4 7 7 7 25 25 25 6 6 6 12 12 12 26 26 26 6 6 6 11 11 11 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 7 7 20 20 35 35 7 7 7 17 17 17 35 35 35 5 5 5 36 36 36 37 37 37 6 6 6 38 38 38 39 39 39 14 14 43 43 44 44 12 12 16 16 13 13 13 45 45 45 46 46 46 12 12 12 49 49 49 50 50 50 20 20 51 51 52 52 17 17 53 53 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 5 5 5 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 22 22 22 22 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23 3 10 13 18 47 48 6 9 24 6 9 24 6 9 24 1 10 13 1 10 13 1 10 13 11 27 28 11 27 28 11 27 28 40 41 42 40 41 42 40 41 42 7 14 25 7 14 25 7 14 25 10 29 30 10 29 30 10 29 30 9 31 32 9 31 32 9 31 32 18 36 37 18 36 37 18 36 37 11 12 26 11 12 26 11 12 26 16 38 39 16 38 39 16 38 39 8 33 34 8 33 34 8 33 34 17 20 35 17 20 35 17 20 35 7 33 34 7 33 34 7 33 34 5 31 32 5 31 32 5 31 32 16 22 16 22 16 22 21 49 50 21 49 50 21 49 50 19 45 46 19 45 46 19 45 46 17 43 44 17 43 44 17 43 44 12 22 12 22 12 22 23 53 23 53 1 47 48 1 47 48 1 47 48 23 51 52 23 51 52 23 51 52 2 22 2 22 2 22 2 21 2 21 140.7064 -107.7155 15.3027 -3.0759 -124.5367 118.8419 174.4506 44.7333 -68.0154 -64.0773 166.2053 53.4567 58.586 -71.1314 176.12 77.3292 -35.6428 -164.3848 -38.327 -151.299 79.9591 -163.5879 83.44 -45.3019 57.2546 -64.7074 179.5697 168.5999 46.6379 -69.085 -67.017 171.021 55.2981 64.9946 -174.0357 -54.5206 -45.685 75.2847 -165.2003 -173.8963 -52.9266 66.5885 62.6918 -177.1628 -56.2076 -176.4435 -56.2981 64.6571 -54.4586 65.6868 -173.358 -36.4832 -156.843 83.7095 -160.849 78.7912 -40.6563 76.6166 -43.7432 -163.1907 -98.3273 139.3656 21.6288 14.2511 -108.056 134.2073 144.349 22.042 -95.6948 -21.2451 -143.423 98.2294 -139.6748 98.1472 -20.2003 96.5438 -25.6341 -143.9817 -55.8108 -179.2889 62.523 -177.4047 59.1172 -59.0709 63.2541 -60.224 -178.4121 179.9242 58.3698 -58.1153 -61.0586 177.387 60.9018 58.5591 -62.9954 -179.4805 52.8107 -69.7807 174.4463 176.4847 53.8933 -61.8797 -65.3664 172.0422 56.2692 -48.1009 -172.1973 69.3655 -172.0053 63.8984 -54.5389 69.8876 -54.2088 -172.646 -53.6408 69.1385 -175.6852 67.397 -169.8236 -54.6473 -176.4083 -53.6289 61.5474 13.5502 136.1485 -105.1427 134.0887 -103.3129 15.3959 -106.8809 15.7175 134.4262 40.65 -144.3278 164.1095 -20.8684 -78.1604 96.8618 173.7526 52.02 -63.9655 48.401 -73.3316 170.6829 -67.8626 170.4048 54.4193 19.143 140.4849 -101.0448 141.4813 -97.1767 21.2936 -100.3884 20.9536 139.4239 52.2148 -68.8047 176.3084 174.0521 53.0325 -61.8543 -69.9603 169.0202 54.1333 -42.6733 142.1844 79.3585 -95.7838 -165.9352 18.9225 0.0194 -179.7912 174.9367 -4.8739 -10.3957 105.6578 -127.3889 -131.5689 -15.5153 111.4379 109.6856 -134.2608 -7.3076 -55.7273 -177.9966 65.3299 66.1127 -56.1565 -172.8301 -178.1229 59.6078 -57.0657 -147.3899 34.36 -24.5198 157.2301 90.0184 -88.2317 174.9073 -6.8721 -5.2679 172.9527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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 53 53 53 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= 19701 NPrTT= 98476 LenC2= 17315 LenP2D= 54766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.52D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00245 0.00282 0.00350 0.00464 0.00485 0.00539 0.00579 0.00737 0.00870 0.01076 0.01167 0.01481 0.01581 0.01985 0.02089 0.02328 0.02681 0.02751 0.02783 0.03063 0.03209 0.03286 0.03469 0.03579 0.03692 0.03868 0.04030 0.04141 0.04310 0.04323 0.04550 0.04617 0.04701 0.04737 0.04819 0.04916 0.04998 0.05040 0.05057 0.05195 0.05258 0.05266 0.05326 0.05391 0.05433 0.05491 0.05526 0.05634 0.05845 0.05932 0.05977 0.06112 0.06373 0.06527 0.06841 0.06912 0.06978 0.07116 0.07315 0.07520 0.07788 0.08024 0.08050 0.08168 0.08387 0.08424 0.08791 0.09299 0.09488 0.09644 0.09778 0.10771 0.11113 0.11223 0.11333 0.11550 0.11621 0.11887 0.12999 0.13689 0.14341 0.15375 0.15813 0.16002 0.16048 0.16104 0.17041 0.17960 0.17984 0.19138 0.19246 0.20272 0.20968 0.21534 0.21987 0.23028 0.24915 0.25031 0.25768 0.26396 0.26605 0.26809 0.26957 0.27281 0.27533 0.27858 0.28070 0.28270 0.28319 0.28558 0.28644 0.28814 0.28952 0.29147 0.30092 0.30684 0.31127 0.31275 0.31388 0.31740 0.32008 0.32334 0.32517 0.32590 0.32669 0.32715 0.32760 0.32857 0.32888 0.32929 0.32977 0.33011 0.33037 0.33201 0.33233 0.33254 0.33431 0.33472 0.33489 0.33536 0.33569 0.33628 0.33820 0.33864 0.34092 0.34325 0.34413 0.34743 0.35245 0.37470 0.53716 0.82583 RFO step: Lambda=-3.10278491D-08. 1 2 0.00061723 0.00000029 0.00000868 0.00000867 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 2.85749 2.79231 2.39979 2.95079 2.96568 2.91895 2.93826 2.91132 2.93008 2.10126 2.96132 2.93376 2.95079 2.91763 2.10410 2.93767 2.96473 2.10573 2.93454 2.09170 2.09661 2.96376 2.08593 2.09290 2.08914 2.08424 2.09765 2.08978 2.89085 2.93321 2.11004 2.92710 2.08352 2.09275 2.92461 2.09095 2.09625 2.08709 2.08961 2.08547 2.86647 2.10275 2.08904 2.59394 2.90946 2.08605 2.08838 2.10067 2.08475 2.91528 2.09633 2.08774 2.88814 2.08653 2.09871 2.78961 2.07490 1.90266 1.74621 1.89536 1.96979 2.02346 1.89676 1.92742 1.97766 1.81202 1.83832 2.08726 1.86804 1.86343 1.89560 1.85841 1.82620 1.80545 2.03672 2.03259 1.89699 1.96096 1.90989 1.92006 1.89657 1.87840 1.95470 1.95565 1.85768 1.94454 1.87753 1.86763 1.94218 1.88951 1.94071 1.91129 1.90327 1.87551 1.81464 1.95821 1.93395 1.95024 1.93760 1.87056 1.86178 1.93715 1.89499 1.94346 1.94727 1.87935 1.97969 1.90138 1.91394 1.92205 1.88837 1.85425 1.94449 1.94292 1.86146 1.94711 1.86811 1.89544 1.82537 1.96151 1.91926 1.96784 1.90766 1.88172 1.93651 1.92431 1.90774 1.90832 1.91738 1.86835 1.96087 1.92600 1.95279 1.87899 1.87261 1.86837 1.97195 1.88024 1.93978 1.88391 1.92245 1.86072 2.04066 2.13665 2.10518 1.76823 1.97022 1.93157 1.97011 1.92600 1.89573 1.83158 1.92278 1.87245 1.93330 1.99482 1.90624 1.97441 1.89159 1.91913 1.90199 1.90738 1.86610 1.94642 1.95206 1.91849 1.89976 1.87659 1.86729 2.15804 2.10289 2.02044 2.13229 2.12911 2.02034 2.15268 -2.19632 -0.03421 0.44455 -1.63720 2.57277 3.10535 0.81407 -1.14162 -1.05047 2.94143 0.98574 1.09265 -1.19863 3.12887 1.24716 -0.72236 -2.97854 -0.78630 -2.75582 1.27119 -2.96869 1.34497 -0.91121 0.96268 -1.13854 3.08818 2.91074 0.80952 -1.24694 -1.20584 2.97612 0.91966 1.02521 3.12229 -1.08255 -0.89509 1.20200 -3.00285 -3.13283 -1.03575 1.04259 1.02308 -3.13103 -1.04561 -3.11429 -0.98521 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0.00010 0.00011 0.00020 0.00000 0.00001 0.00010 0.00009 0.00010 0.00019 -0.00009 -0.00004 -0.00014 -0.00004 0.00001 -0.00009 -0.00010 -0.00004 -0.00015 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00010 -0.00008 -0.00010 -0.00031 -0.00028 -0.00037 -0.00038 -0.00035 -0.00043 -0.00035 -0.00032 -0.00040 -0.00012 -0.00015 -0.00011 -0.00018 -0.00022 -0.00017 -0.00013 -0.00017 -0.00012 -0.00073 -0.00126 -0.00127 -0.00094 -0.00147 -0.00148 -0.00092 -0.00145 -0.00146 0.00074 0.00105 0.00055 0.00085 0.00090 0.00121 -0.00098 -0.00093 -0.00089 -0.00075 -0.00070 -0.00066 -0.00105 -0.00101 -0.00097 -0.00019 -0.00026 -0.00025 -0.00044 -0.00051 -0.00050 -0.00023 -0.00030 -0.00029 0.00045 0.00058 0.00045 0.00043 0.00055 0.00043 0.00045 0.00057 0.00045 -0.00085 -0.00115 -0.00107 -0.00137 -0.00085 -0.00115 -0.00046 -0.00015 -0.00015 0.00016 -0.00045 -0.00053 -0.00041 -0.00043 -0.00052 -0.00040 -0.00045 -0.00054 -0.00042 0.00030 0.00032 0.00024 0.00030 0.00032 0.00023 0.00025 0.00027 0.00018 0.00004 0.00014 0.00000 0.00011 -0.00006 0.00005 0.00003 -0.00008 -0.00026 -0.00037 2.85763 2.79247 2.39978 2.95080 2.96569 2.91896 2.93825 2.91133 2.93013 2.10121 2.96116 2.93386 2.95077 2.91761 2.10411 2.93764 2.96484 2.10572 2.93454 2.09171 2.09661 2.96381 2.08592 2.09292 2.08915 2.08424 2.09765 2.08979 2.89080 2.93317 2.11001 2.92713 2.08352 2.09269 2.92472 2.09095 2.09625 2.08709 2.08965 2.08548 2.86647 2.10273 2.08901 2.59393 2.90939 2.08608 2.08836 2.10063 2.08475 2.91522 2.09633 2.08775 2.88821 2.08654 2.09871 2.78967 2.07491 1.90251 1.74625 1.89531 1.96974 2.02363 1.89671 1.92735 1.97765 1.81210 1.83827 2.08726 1.86807 1.86338 1.89565 1.85837 1.82623 1.80545 2.03674 2.03252 1.89699 1.96105 1.90989 1.92005 1.89656 1.87833 1.95478 1.95564 1.85769 1.94449 1.87757 1.86755 1.94214 1.88955 1.94077 1.91116 1.90323 1.87563 1.81474 1.95799 1.93408 1.95022 1.93758 1.87059 1.86176 1.93684 1.89531 1.94324 1.94757 1.87929 1.97962 1.90138 1.91394 1.92207 1.88840 1.85426 1.94430 1.94279 1.86137 1.94727 1.86820 1.89562 1.82543 1.96130 1.91923 1.96777 1.90776 1.88187 1.93640 1.92435 1.90781 1.90832 1.91736 1.86838 1.96087 1.92603 1.95276 1.87901 1.87261 1.86836 1.97177 1.88013 1.93984 1.88395 1.92252 1.86085 2.04049 2.13671 2.10530 1.76824 1.97023 1.93154 1.97005 1.92605 1.89575 1.83148 1.92278 1.87243 1.93324 1.99492 1.90631 1.97453 1.89158 1.91909 1.90191 1.90740 1.86609 1.94648 1.95201 1.91862 1.89973 1.87645 1.86732 2.15800 2.10288 2.02047 2.13231 2.12912 2.02031 2.15171 -2.19728 -0.03525 0.44548 -1.63614 2.57375 3.10505 0.81372 -1.14193 -1.05057 2.94129 0.98564 1.09241 -1.19892 3.12862 1.24698 -0.72252 -2.97863 -0.78652 -2.75602 1.27105 -2.96892 1.34476 -0.91135 0.96287 -1.13818 3.08834 2.91105 0.81000 -1.24667 -1.20551 2.97662 0.91995 1.02447 3.12159 -1.08326 -0.89582 1.20130 -3.00356 -3.13372 -1.03660 1.04173 1.02300 -3.13106 -1.04568 -3.11427 -0.98515 1.10024 -0.99561 1.13352 -3.06428 -0.58218 -2.69246 1.50068 -2.80703 1.36587 -0.72417 1.35516 -0.75512 -2.84516 -1.61708 2.54658 0.48420 0.37937 -1.74014 2.48066 2.63806 0.51855 -1.54383 -0.38482 -2.52508 1.66176 -2.47985 1.66307 -0.43328 1.66101 -0.47926 -2.57561 -0.92423 -3.12417 1.12319 -3.07812 1.00513 -1.03069 1.15282 -1.04711 -3.08294 -3.13185 1.03457 -1.01477 -1.01589 -3.13265 1.10119 1.04763 -1.06913 -3.11847 0.90592 -1.24145 3.01912 3.11192 0.96456 -1.05806 -1.12956 3.00626 0.98364 -0.86722 -3.05277 1.16553 -3.07276 1.02488 -1.04001 1.16265 -1.02290 -3.08779 -0.92774 1.20819 -3.05524 1.16052 -2.98674 -0.96698 -3.07487 -0.93895 1.08081 0.12104 2.23648 -1.94635 2.23652 -1.93121 0.16913 -1.95944 0.15601 2.25636 0.78045 -2.40069 2.96350 -0.21764 -1.24812 1.85392 2.93317 0.82200 -1.21208 0.74928 -1.36189 2.88721 -1.30585 2.86617 0.83209 0.64044 2.75195 -1.40227 2.77648 -1.39519 0.73377 -1.41400 0.69751 2.82647 0.91469 -1.16449 3.08612 3.04085 0.96168 -1.07089 -1.19677 3.00724 0.97467 -0.81289 2.36749 1.26407 -1.83873 -2.99376 0.18663 -0.11932 3.09010 2.98130 -0.09247 -0.66629 1.40831 -2.71261 -2.77792 -0.70332 1.45894 1.38043 -2.82815 -0.66589 -0.95952 -3.09153 1.12002 1.14579 -0.98621 -3.05786 -3.10395 1.04723 -1.02441 -2.57889 0.61943 -0.41704 2.78127 1.59987 -1.48501 3.10651 -0.09169 -0.09998 2.98501 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000005 0.003461 0.000617 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.104614e-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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 19 19 20 20 20 21 21 21 22 22 5 19 23 4 5 8 15 6 9 24 10 13 7 14 25 11 12 26 11 27 28 10 29 30 31 32 33 34 17 20 35 18 36 37 16 38 39 40 41 42 17 43 44 22 19 45 46 47 48 21 49 50 23 51 52 23 53 1.5121 1.4776 1.2699 1.5615 1.5694 1.5446 1.5549 1.5406 1.5505 1.1119 1.5671 1.5525 1.5615 1.5439 1.1134 1.5545 1.5689 1.1143 1.5529 1.1069 1.1095 1.5684 1.1038 1.1075 1.1055 1.1029 1.11 1.1059 1.5298 1.5522 1.1166 1.549 1.1026 1.1074 1.5476 1.1065 1.1093 1.1044 1.1058 1.1036 1.5169 1.1127 1.1055 1.3727 1.5396 1.1039 1.1051 1.1116 1.1032 1.5427 1.1093 1.1048 1.5283 1.1041 1.1106 1.4762 1.098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 4 4 5 5 8 3 3 3 6 6 9 1 1 1 3 3 10 4 4 4 7 7 14 6 6 6 11 11 12 3 3 3 11 11 27 4 4 4 10 10 29 5 5 5 9 9 31 7 7 7 8 8 33 7 7 7 17 17 20 5 5 5 18 18 36 6 6 6 16 16 38 3 3 3 40 40 41 14 14 14 17 17 43 12 12 16 13 13 13 19 19 45 1 1 1 18 18 47 12 12 12 21 21 49 20 20 20 23 23 51 17 17 23 2 2 21 1 3 3 3 3 3 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 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 23 23 23 19 5 8 15 8 15 15 6 9 24 9 24 24 3 10 13 10 13 13 7 14 25 14 25 25 11 12 26 12 26 26 11 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 8 33 34 33 34 34 17 20 35 20 35 35 18 36 37 36 37 37 16 38 39 38 39 39 40 41 42 41 42 42 17 43 44 43 44 44 16 22 22 19 45 46 45 46 46 18 47 48 47 48 48 21 49 50 49 50 50 23 51 52 51 52 52 23 53 53 21 22 22 109.0143 100.0504 108.5961 112.8606 115.9354 108.6763 110.4328 113.3114 103.8213 105.328 119.5915 107.0309 106.7664 108.6101 106.4789 104.6334 103.4444 116.6952 116.4588 108.6896 112.3549 109.4289 110.0116 108.6653 107.6243 111.996 112.0506 106.4373 111.4137 107.5744 107.0075 111.2788 108.2609 111.1947 109.5089 109.0495 107.4587 103.9711 112.1974 110.8074 111.7403 111.0161 107.1752 106.6722 110.9906 108.5749 111.352 111.5704 107.6786 113.4277 108.9413 109.6604 110.1256 108.1955 106.2405 111.4109 111.3213 106.6536 111.5611 107.035 108.6008 104.5862 112.386 109.9657 112.7488 109.301 107.8145 110.9538 110.2551 109.3054 109.3388 109.8579 107.0486 112.3497 110.3517 111.8868 107.6584 107.2929 107.0497 112.9846 107.7297 111.141 107.94 110.1482 106.6115 116.9211 122.4213 120.6178 101.3123 112.885 110.6708 112.8792 110.3517 108.6171 104.9417 110.1672 107.2834 110.7698 114.295 109.2196 113.1253 108.3804 109.9579 108.976 109.2848 106.9195 111.5219 111.8448 109.9214 108.8482 107.521 106.988 123.6467 120.4866 115.7627 122.1714 121.9891 115.7569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 5 5 5 5 5 5 8 8 8 15 15 15 4 4 4 8 8 8 15 15 15 4 4 4 5 5 5 15 15 15 4 4 4 5 5 5 8 8 8 3 3 3 9 9 9 24 24 24 3 3 3 6 6 6 24 24 24 1 1 1 3 3 3 13 13 13 1 1 1 3 3 3 10 10 10 4 4 4 14 14 14 25 25 25 4 4 4 7 7 7 25 25 25 6 6 6 12 12 12 26 26 26 6 6 6 11 11 11 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 7 7 20 20 35 35 7 7 7 17 17 17 35 35 35 5 5 5 36 36 36 37 37 37 6 6 6 38 38 38 39 39 39 14 14 43 43 44 44 12 12 16 16 13 13 13 45 45 45 46 46 46 12 12 12 49 49 49 50 50 50 20 20 51 51 52 52 17 17 53 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 5 5 5 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 22 22 22 22 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 3 10 13 18 47 48 6 9 24 6 9 24 6 9 24 1 10 13 1 10 13 1 10 13 11 27 28 11 27 28 11 27 28 40 41 42 40 41 42 40 41 42 7 14 25 7 14 25 7 14 25 10 29 30 10 29 30 10 29 30 9 31 32 9 31 32 9 31 32 18 36 37 18 36 37 18 36 37 11 12 26 11 12 26 11 12 26 16 38 39 16 38 39 16 38 39 8 33 34 8 33 34 8 33 34 17 20 35 17 20 35 17 20 35 7 33 34 7 33 34 7 33 34 5 31 32 5 31 32 5 31 32 16 22 16 22 16 22 21 49 50 21 49 50 21 49 50 19 45 46 19 45 46 19 45 46 17 43 44 17 43 44 17 43 44 12 22 12 22 12 22 23 53 23 53 1 47 48 1 47 48 1 47 48 23 51 52 23 51 52 23 51 52 2 22 2 22 2 22 2 21 2 123.3392 -125.8399 -1.9599 25.4706 -93.8046 147.4087 177.9234 46.6426 -65.4103 -60.1877 168.5315 56.4787 62.6045 -68.6764 179.2708 71.457 -41.3883 -170.6579 -45.0515 -157.8968 72.8336 -170.0935 77.0613 -52.2084 55.1572 -65.2337 176.9396 166.7732 46.3822 -71.4444 -69.0897 170.5194 52.6927 58.7404 178.8943 -62.0257 -51.2846 68.8693 -172.0506 -179.4982 -59.3443 59.7358 58.6179 -179.3947 -59.9092 -178.4359 -56.4485 63.037 -57.0426 64.9448 -175.5697 -33.3936 -154.3082 85.9399 -160.865 78.2203 -41.5315 77.6104 -43.3043 -163.0561 -92.681 145.8529 27.6841 21.7054 -99.7607 142.0706 151.1193 29.6532 -88.5155 -22.0918 -144.729 95.1609 -142.1229 95.2399 -24.8703 95.129 -27.5082 -147.6183 -52.9608 -179.0083 64.3424 -176.3631 57.5893 -59.06 66.0466 -60.001 -176.6503 -179.4368 59.2785 -58.1342 -58.2037 -179.4884 63.0989 60.0306 -61.2541 -178.6668 51.9062 -71.1299 172.9834 178.3003 55.2643 -60.6225 -64.7132 172.2508 56.364 -49.6703 -174.895 66.8007 -176.0344 58.7409 -59.5635 66.6351 -58.5896 -176.8939 -53.1488 69.233 -175.0462 66.5034 -171.1149 -55.3941 -176.1697 -53.7879 61.9329 6.9767 128.213 -111.4452 128.1974 -110.5663 9.7756 -112.2145 9.0218 129.3636 44.6739 -137.6095 169.7649 -12.5184 -71.564 106.1527 168.1144 47.1508 -69.396 42.9735 -77.9901 165.4631 -74.759 164.2774 47.7306 36.7055 157.6901 -80.3303 159.1063 -79.9091 42.0704 -81.003 39.9816 161.9611 52.3819 -66.7534 176.7961 174.2037 55.0683 -61.3821 -68.5955 172.2692 55.8187 -46.5265 135.7132 72.4872 -105.2731 -171.4812 10.7585 -6.8101 177.0582 170.8241 -5.3076 -38.1498 80.7209 -155.3973 -159.1384 -40.2678 83.614 79.1189 -162.0104 -38.1286 -54.9938 -177.1498 64.1587 65.6319 -56.5241 -175.2156 -177.8575 59.9865 -58.705 -147.7614 35.4822 -23.8947 159.349 91.669 -85.0873 177.9879 -5.2492 -5.7133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 284.22349999999983 AuxInfo=1/0/N:15,18,16,21,14,20,11,9,13,8,10,19,22,17,23,12,7,6,4,3,5,2,1/CRV:13.3,14.3,15.3,22.1/rA:53OO1CCCCCCCCCCCCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s6;s3;s4;s5s9;s7s8;s7;s5;s6;s3;s14;s12s16;s13;s1s18;s12;s20;s17;s2s21s22;s4;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7024131 0.1265155 0.1172084 -9.92097 -9.91029 -9.90109 -9.90037 -9.89996 -9.89883 -9.89646 -9.89518 -9.89472 -9.89116 -9.88939 -9.88897 -9.88752 -9.88699 -9.88332 -9.88217 -9.87940 -9.87924 -0.95757 -0.93975 -0.79301 -0.77227 -0.72935 -0.72111 -0.71162 -0.69391 -0.67199 -0.66275 -0.64295 -0.63505 -0.60528 -0.56944 -0.56803 -0.55265 -0.53875 -0.53339 -0.51418 -0.49759 -0.48954 -0.46537 -0.45702 -0.44221 -0.43531 -0.42660 -0.41997 -0.41014 -0.40455 -0.39876 -0.39025 -0.38872 -0.38445 -0.37383 -0.36835 -0.36251 -0.35955 -0.35272 -0.34788 -0.34556 -0.33842 -0.33752 -0.33604 -0.32392 -0.31769 -0.31463 -0.30900 -0.30584 -0.30080 -0.29765 -0.28967 -0.28781 -0.28438 -0.28177 -0.27456 -0.27083 -0.26280 -0.25376 -0.24533 -0.23623 -0.22359 -0.18448 -0.18012 -0.07064 0.02790 0.05388 0.06879 0.07408 0.08156 0.08309 0.09137 0.09412 0.09675 0.10163 0.10636 0.10954 0.11578 0.11908 0.12245 0.12591 0.13113 0.13181 0.13585 0.14078 0.14391 0.14551 0.14872 0.15315 0.15705 0.16048 0.16512 0.16811 0.17292 0.17674 0.18208 0.18356 0.18580 0.18974 0.19443 0.19712 0.20596 0.20746 0.21054 0.21417 0.21899 0.22528 0.22934 0.23423 0.23630 0.24088 0.24233 0.25132 0.25343 0.26035 0.26299 0.26674 0.27217 0.27647 0.28496 0.28944 0.29701 0.30277 0.30485 0.31106 0.31445 0.31936 0.32507 0.33686 0.34468 0.34552 0.35215 0.35536 0.35609 0.36430 0.36827 0.37068 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0.00005 0.01696 -0.02226 -0.02364 0.02266 -0.00779 0.03725 0.01030 0.04751 -0.02197 -0.03953 0.02497 0.03772 0.01042 0.06212 -0.00443 -0.00592 -0.04015 -0.01663 -0.03235 0.06105 -0.11618 -0.02196 0.03825 0.04144 -0.04065 -0.05706 -0.02898 -0.00716 0.02504 -0.02357 0.06700 -0.03032 0.00831 0.03430 0.16301 -0.04949 0.00100 0.00620 0.00535 -0.01444 -0.01558 0.05133 -0.05338 -0.02729 0.05023 -0.04997 -0.01017 -0.00172 -0.02551 0.01752 -0.05923 -0.05680 0.04569 -0.00665 -0.00568 -0.00040 -0.00868 0.02449 0.00208 -0.00188 0.03307 -0.00996 -0.01177 0.00418 -0.00215 -0.01718 0.01670 0.01343 -0.01707 0.01933 0.00112 0.02546 -0.00703 -0.00728 -0.00462 0.02369 -0.00711 -0.03082 -0.00113 -0.04002 0.05622 0.00566 -0.06579 0.00910 0.01281 -0.02003 -0.00600 0.00162 -0.01959 -0.02103 -0.00630 -0.01056 -0.00477 0.03130 -0.01502 0.03004 0.03540 0.07508 0.00477 0.00533 0.03846 0.03469 0.01790 -0.01291 0.00761 -0.02297 0.02098 0.00561 -0.02748 0.02271 0.01284 0.01775 0.04892 -0.05272 -0.00852 -0.00013 0.02707 -0.01062 0.00537 -0.01058 0.06209 -0.03986 -0.00533 -0.03108 0.09493 0.03885 0.01476 -0.08288 0.06264 0.03398 0.04436 -0.02952 -0.01975 0.03485 -0.02995 0.02083 -0.02674 -0.04216 0.03738 0.02317 0.02605 -0.02499 0.01822 0.03503 0.01737 0.00441 0.00157 -0.01672 0.01099 0.01126 -0.03075 0.02873 -0.01803 0.00274 0.01140 0.00962 -0.01978 0.01066 0.00504 -0.01695 -0.03653 0.04701 0.00834 -0.02900 0.00971 -0.00258 -0.01529 -0.01229 0.00556 -0.03632 -0.06813 -0.02053 0.06795 -0.04237 0.03263 0.03552 -0.08015 0.05982 0.01483 0.01752 0.00883 0.04311 -0.01479 -0.03502 0.02468 -0.05407 -0.02996 0.12335 -0.01401 -0.05033 0.02619 -0.01113 -0.03947 0.04799 0.08010 -0.00460 -0.08594 -0.09423 0.03244 -0.05679 -0.09856 0.43070 -0.16988 -0.18359 -0.15479 0.07759 0.05595 -0.11292 0.00656 -0.18522 -0.01084 0.26286 0.00440 -0.16539 -0.06864 -0.06318 0.00749 0.01881 0.04337 -0.02094 0.05848 0.03625 0.08928 0.11341 -0.07206 0.14232 0.27031 -0.53107 -0.47761 0.42276 -1.05154 -0.28193 -0.27100 -0.07410 0.08005 -0.14112 -0.12178 0.01710 -0.03403 -0.09181 -0.03424 -0.00719 0.01789 -0.00629 0.00021 -0.00599 -0.00665 -0.00243 -0.00118 0.00112 0.00069 0.00008 0.00050 -0.00098 0.00132 -0.00112 0.00055 -0.00032 -0.00166 -0.01210 0.00976 0.00646 -0.00315 0.00023 -0.00028 -0.00004 -0.00039 0.00220 0.00018 -0.00004 0.00398 -0.00187 0.00004 -0.00023 0.00137 0.00015 0.00008 -0.00002 -0.00006 -0.00014 -0.00038 0.00222 -0.00010 0.00005 -0.00016 -0.00004 0.00011 -0.00016 0.02234 -0.00101 -0.00694 0.00953 0.01012 -0.00097 0.00265 -0.00650 -0.00177 -0.01034 0.00596 0.00902 -0.00567 0.00641 0.00100 0.00569 -0.00247 0.00223 -0.00371 0.00062 -0.00292 0.02002 -0.03140 0.00281 0.01043 0.00832 -0.01131 -0.02021 -0.02263 -0.01415 0.00831 -0.03027 0.04630 -0.02199 0.00959 0.02653 0.12747 -0.03143 0.00668 -0.00717 0.00743 -0.01732 -0.02476 0.04371 -0.04361 -0.02234 0.04443 -0.04880 -0.01295 -0.00121 -0.04037 0.01618 -0.05379 -0.05236 0.04985 -0.00721 -0.00529 0.00174 -0.00038 0.02621 0.00213 -0.00478 0.05614 -0.02140 -0.01445 0.02277 0.00567 -0.06882 0.00937 -0.04619 0.02982 0.08142 0.03048 0.13562 -0.04982 -0.00534 0.03049 0.00013 0.05036 -0.17510 0.03794 -0.15953 0.38976 -0.01055 -0.37053 0.10265 0.05728 -0.13484 -0.20381 0.09104 -0.10205 -0.10648 -0.00440 0.02201 0.03446 0.06406 -0.07607 0.01227 0.21713 0.49044 0.17537 0.11500 0.23395 0.02455 0.25089 -0.12928 0.18139 0.11775 0.13473 -0.16881 -0.10087 0.27977 0.08658 0.34062 0.56021 -0.26208 -0.04826 0.09273 0.44794 -0.19907 0.20429 -0.18808 0.72154 -0.75999 -0.04847 -0.66165 1.45689 0.65563 0.56091 -1.43103 1.03652 0.63925 0.47421 -0.56951 -0.34338 0.33507 -0.57228 -0.12913 -0.36405 -0.53420 0.85908 0.27142 0.36047 0.17401 -0.06280 0.18539 0.44464 0.71714 0.20693 0.10918 -0.10123 0.37994 -0.28791 -0.09247 -0.30066 0.40201 0.45768 -0.15338 -0.35965 -0.21811 0.28992 0.52320 0.33384 1.21228 -0.08658 -0.97656 0.65512 0.20714 0.39127 -0.14944 0.26209 -1.70769 -1.22200 -0.90364 2.10425 -0.83531 1.67541 1.32057 0.77050 0.71913 0.32868 0.24467 -0.28198 -0.26941 0.00500 0.06194 0.93470 0.27809 0.31743 -0.08517 -0.06859 0.05644 0.36373 -0.02029 0.15597 0.16939 0.02548 0.14914 0.88114 0.38710 -0.29456 0.08187 -0.23669 -2.00787 0.58120 -0.30853 0.71553 0.23828 0.00756 0.68935 0.08070 0.34273 0.20770 -1.23844 -0.46972 0.72083 1.09301 0.63693 -0.25945 -0.41889 0.39099 -0.16832 0.01032 -0.36661 -0.20372 -0.42711 0.42374 -0.13681 -0.37211 0.85919 1.22946 -0.83810 3.70825 0.85902 0.93274 0.54500 -0.54011 0.83155 1.20671 -0.00118 0.39917 0.50538 0.71790 0.09545 -0.14324 0.08666 -0.02882 0.05497 0.11707 0.05068 0.04840 -0.01225 -0.01721 -0.01285 0.00181 0.05025 -0.03087 0.05554 -0.01393 -0.03059 -0.02452 0.11527 -0.03181 0.01050 0.04099 0.01127 0.00459 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 C 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 H 1S 2S 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 1 6.4942 0.1799 -2.2604 6.8787 -171.0448 -133.2736 -139.4720 -4.6428 6.5084 0.5277 -23.1146 14.6565 8.4581 -4.6428 6.5084 0.5277 389.9325 -1.2924 21.4349 -18.5873 9.3924 -42.3656 -8.3355 0.2456 9.5514 -6.6901 -12104.1424 -1619.6471 -743.9004 -216.9224 359.4287 -17.9483 10.2010 -14.5540 10.1839 -1847.6056 -1795.3615 -387.2190 26.0159 -12.4721 8.4979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:15,18,16,21,14,20,11,9,13,8,10,19,22,17,23,12,7,6,4,3,5,2,1/CRV:13.3,14.3,15.3,22.1/rA:53OO1CCCCCCCCCCCCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s6;s3;s4;s5s9;s7s8;s7;s5;s6;s3;s14;s12s16;s13;s1s18;s12;s20;s17;s2s21s22;s4;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6611307 0.1257366 0.1168849 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= 276 276 278 278 278 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 19701 NPrTT= 98476 LenC2= 17294 LenP2D= 54587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.42D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 278 278 278 278 279 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -966.862240882265 -967.043031251237 -0.180790368972 -967.265135229848 -0.222103978611 -964.514305170386 2.750830059462 -967.046932787222 -2.532627616836 -967.343105454272 -0.296172667050 -967.357249885102 -0.014144430831 -967.357907524512 -0.000657639409 -967.358069936232 -0.000162411720 -967.358073743658 -0.000003807427 -967.357892430651 0.000181313007 -967.357901561419 -0.000009130768 -967.357900779476 0.000000781944 -967.357901755468 -0.000000975992 -967.357901764608 -0.000000009140 -967.357901765427 -0.000000000819 -967.357901765615 -0.000000000188 -967.357901765663 -0.000000000047 -967.357901766 18 9.631964180865e+02 -6.395501429399e+03 2.392489034096e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274436 IEndB= 274436 NGot= 402653184 MDV= 402479779 LenX= 402479779 LenY= 402395238 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. 2.55501232e+00 7.07926180e-02 -8.89302041e-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 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 -0.011392043 -0.001392543 0.008404360 -0.077838107 0.001874561 0.026729053 0.004242232 0.002338486 0.006866827 0.000421401 -0.002060027 -0.001049454 -0.004680783 0.004474206 -0.006125098 0.001884015 0.000959027 0.010209980 0.000556803 0.002581949 -0.007175157 0.005074999 -0.004548996 0.006075776 -0.004268785 0.005571286 0.003187619 0.005712648 0.007031477 -0.001986830 -0.001529933 -0.006859417 0.001110504 -0.000324183 -0.007209260 0.002119651 -0.001811974 -0.004709499 -0.009692212 0.004402334 0.004747261 -0.003404915 -0.004921900 0.004457573 -0.000886592 -0.003949463 0.012967277 0.001116861 0.014212622 0.005294201 -0.005976485 0.014119833 -0.002133656 0.000227103 -0.001328595 -0.004012551 0.011136008 0.003570044 -0.006129861 -0.004475285 -0.000649706 -0.011957173 -0.000675567 -0.020729835 -0.003802176 0.008305312 0.062294094 -0.003377393 -0.023645505 0.000597695 -0.000446395 -0.008111247 -0.002098042 0.001268431 0.003840372 0.000046401 0.001724118 -0.003477009 -0.001516524 0.002534297 -0.002547265 0.000709980 -0.003099222 -0.003367833 -0.000806750 0.002248389 0.001290893 -0.001237153 0.000220255 -0.003886797 0.002524620 0.002069336 -0.003745658 -0.000039978 -0.001432018 -0.000060236 -0.002028396 0.001002115 -0.001759614 0.001495781 0.000300236 -0.000122939 0.002524973 -0.000958924 0.003482076 -0.000137732 0.001158787 -0.000237732 -0.000790906 -0.001320425 0.001826544 -0.000180292 0.000536718 -0.001204405 0.000100830 -0.002598526 0.000831155 0.003515786 0.005630576 -0.002417117 0.003177047 -0.005545298 -0.002125446 -0.002215554 -0.000713555 -0.003856084 0.003260577 -0.000909073 -0.000403693 -0.001834596 -0.003168762 -0.001400814 0.000139384 -0.001057034 0.000068703 -0.000780571 0.001595299 0.000852812 0.006309745 -0.004455153 0.002871118 0.007447989 -0.003592760 0.003499757 0.000142754 0.002352782 -0.000132176 -0.001431302 0.001325265 -0.000279355 -0.001370162 0.003528908 0.000608757 0.001679008 0.002190856 -0.001656247 -0.000270330 0.005506024 0.001223524 0.077838107 0.009526240 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -967.373508365803 -967.375150684293 -0.001642318490 -967.375147329165 0.000003355128 -967.375164378018 -0.000017048854 -967.375167285240 -0.000002907222 -967.375249608939 -0.000082323698 -967.375254750953 -0.000005142015 -967.375250963426 0.000003787527 -967.375255437726 -0.000004474300 -967.375255583647 -0.000000145921 -967.375255585591 -0.000000001944 -967.375255585762 -0.000000000171 -967.375255585786 -0.000000000024 -967.375255585796 -0.000000000010 -967.375255586 14 9.622900253574e+02 -6.361889297288e+03 2.376156044580e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274436 IEndB= 274436 NGot= 402653184 MDV= 402479779 LenX= 402479779 LenY= 402395238 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.749365 -18.733698 -9.969690 -9.948508 -9.938848 -9.928333 -9.915145 -9.904916 -9.904905 -9.904408 -9.903147 -9.901005 -9.899828 -9.899301 -9.896935 -9.895809 -9.895618 -9.892892 -9.889138 -9.888182 -9.888094 -9.886881 -9.884784 -0.925264 -0.922452 -0.789440 -0.769324 -0.727573 -0.718693 -0.710311 -0.691370 -0.670726 -0.659358 -0.642448 -0.633587 -0.606333 -0.571003 -0.569250 -0.553036 -0.536117 -0.535308 -0.514231 -0.499194 -0.488292 -0.464964 -0.456617 -0.439371 -0.437566 -0.424455 -0.417126 -0.410644 -0.404630 -0.399288 -0.390940 -0.385335 -0.384838 -0.370121 -0.368111 -0.362346 -0.358416 -0.350627 -0.344669 -0.343482 -0.339480 -0.337225 -0.333435 -0.322800 -0.319126 -0.312835 -0.308464 -0.306443 -0.302721 -0.297975 -0.290127 -0.289337 -0.286464 -0.282241 -0.276270 -0.271439 -0.267373 -0.254011 -0.251127 -0.241254 -0.221674 -0.192364 -0.181041 -0.079624 0.020933 0.051463 0.065732 0.070344 0.078406 0.084070 0.090025 0.093049 0.095727 0.098174 0.104456 0.105358 0.111974 0.113806 0.121105 0.123380 0.127363 0.129335 0.131727 0.136133 0.139646 0.143173 0.146805 0.150300 0.153588 0.156484 0.161074 0.163118 0.167261 0.171095 0.175788 0.178754 0.180099 0.184795 0.191458 0.192367 0.198294 0.201975 0.203482 0.208494 0.212291 0.212414 0.221107 0.224419 0.231516 0.234127 0.238185 0.239632 0.242379 0.249483 0.250535 0.257994 0.268129 0.269715 0.279536 0.281203 0.290625 0.293966 0.300424 0.304007 0.312009 0.313360 0.321065 0.331249 0.334917 0.339558 0.341092 0.345228 0.353924 0.355675 0.360953 0.362188 0.371743 0.376644 0.381389 0.389049 0.398435 0.401473 0.408611 0.411219 0.423839 0.427578 0.441589 0.444040 0.445095 0.457618 0.459625 0.462816 0.470435 0.476384 0.481861 0.486467 0.502389 0.504376 0.506622 0.517008 0.531905 0.532591 0.536297 0.543655 0.552311 0.558946 0.565966 0.572601 0.580584 0.587203 0.595813 0.618320 0.636269 0.644875 0.652350 0.668460 0.674766 0.697342 0.719623 0.736966 0.756596 0.771900 0.812768 0.823873 0.837575 0.845244 0.852375 0.862412 0.887598 0.888912 0.902318 0.911168 0.916019 0.923583 0.941826 0.947292 0.956515 0.967399 0.976460 0.980697 0.990699 1.000631 1.013417 1.021085 1.033552 1.041273 1.050299 1.063433 1.086562 1.090313 1.099449 1.109763 1.118585 1.123308 1.134828 1.140018 1.147908 1.156769 1.172115 1.177822 1.193926 1.197661 1.231212 1.236000 1.245252 1.252270 1.261137 1.274013 1.293271 1.313254 1.325545 1.329483 1.336865 1.369027 1.402024 1.419656 1.446812 1.486730 1.505573 1.544634 1.649348 1.661901 1.721839 1.852334 22.381861 22.471175 22.517714 22.542470 22.591304 22.600510 22.601479 22.612338 22.626952 22.648409 22.658230 22.671719 22.676050 22.681427 22.694667 22.709078 22.723969 22.741578 22.753464 22.766595 22.774865 41.572247 41.611634 29.117274 29.117341 15.956672 15.959403 15.959205 15.955344 15.956970 15.957919 15.957573 15.956106 15.957141 15.956034 15.957308 15.956943 15.952786 15.955459 15.956897 15.957029 15.956090 15.957266 15.956621 15.956621 15.955703 2.621126 2.333429 1.320274 1.394680 1.431134 1.373448 1.533793 1.433916 1.490524 1.501380 1.491872 1.504526 1.431888 1.418305 1.462218 1.334225 1.437133 1.464733 1.351346 1.332918 1.304395 1.388481 1.128179 1.073581 1.030900 1.056912 1.055114 1.157461 1.158661 1.079423 1.108001 1.240864 1.226042 1.107611 1.203142 1.145085 1.219651 1.361946 1.586853 1.134696 1.178501 1.281490 1.418010 1.311207 1.190830 1.289223 1.390494 1.407789 1.355089 1.351044 1.304281 1.313546 1.306288 1.373506 1.302787 1.424246 1.326577 1.655148 1.721357 1.486942 1.455220 2.218859 2.327010 1.801073 1.617698 1.672162 1.243179 1.190879 1.101782 1.097946 1.129966 1.270236 1.338994 1.120538 1.165289 1.266036 1.240773 1.039705 1.105691 1.166541 1.153282 1.109357 1.260951 1.285482 1.373837 1.329218 1.136554 1.174593 1.294935 1.275362 1.178399 1.301752 1.271496 1.255105 1.272836 1.152697 1.230252 1.406993 1.205575 1.370695 1.350932 1.108109 1.427924 1.408918 1.353726 1.467811 1.419809 1.457640 1.493136 1.544508 1.468861 1.436077 1.747962 1.402491 1.675519 1.694312 1.293477 1.600539 1.606621 1.480943 1.362451 1.627116 1.697864 1.621393 1.510347 1.578623 1.498123 1.713430 1.745168 1.968378 2.016797 1.967343 1.961763 1.822151 2.172372 2.025635 2.222290 2.047187 2.164584 1.705864 2.071165 2.102144 2.054231 1.754459 2.221356 2.232394 1.935220 2.390595 2.264555 2.220106 2.279191 2.100587 2.007864 1.962204 1.732468 1.984739 2.161224 2.030953 2.256815 1.882837 2.109186 2.249145 2.319423 2.039554 2.248033 2.255758 2.296536 2.019924 2.175813 2.288957 1.941898 2.057317 2.007462 2.122908 2.057735 2.125756 2.090307 2.250675 2.199707 2.168238 2.106374 2.252225 2.430586 2.280670 2.306341 2.464069 2.522463 2.423474 2.776741 2.587727 2.917672 2.780145 2.890588 2.957933 2.972513 2.973793 2.940520 2.953533 2.956373 2.919175 2.944152 2.942253 2.989403 2.993468 3.003049 2.749131 2.922844 2.846088 2.847082 2.852481 2.792048 2.839629 2.783097 2.700821 2.838532 2.705399 2.802161 2.757354 2.704445 2.790653 2.786587 2.851275 2.732896 2.830609 2.707175 2.892686 2.851277 2.866466 2.847181 2.782126 2.846493 2.929684 2.798056 2.943330 2.853448 2.863926 2.900934 3.097536 3.028931 3.284073 3.381143 3.666062 4.728221 5.362882 57.417647 57.417586 57.411180 57.410617 57.415030 57.407130 57.409716 57.409161 57.400713 57.396549 57.399481 57.389238 57.386670 57.389444 57.398174 57.375007 57.394316 57.389330 57.396684 57.397389 57.395488 105.843116 105.841557 9.622900253574D+02 PT16179.100S 2018-02-21T07:23:33.000+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 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 C 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 H 1S|2S|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 1.13231 0.85938 0.93506 0.93167 1.10705 1.26420 1.06832 0.32420 0.39641 0.29468 1.13244 0.85922 0.97302 0.83968 1.07961 1.34420 0.98200 0.21496 0.43764 0.33369 1.17435 0.81377 0.72009 0.53294 0.85222 0.87640 0.85465 -0.06592 0.00224 -0.11686 1.17432 0.81390 0.71579 0.61401 0.86974 0.85471 0.89737 0.03488 0.02889 0.15429 1.17451 0.81367 0.74250 0.52477 0.90718 0.87407 0.72123 -0.03021 -0.04104 -0.08611 1.17429 0.81392 0.71680 0.61315 0.87577 0.86269 0.89143 0.03843 0.04586 0.09297 1.17434 0.81397 0.72059 0.57502 0.85215 0.86758 0.89280 0.01202 0.03319 0.12970 1.17426 0.81408 0.71837 0.66503 0.86138 0.88182 0.92975 0.10207 0.13161 0.26419 1.17426 0.81415 0.72055 0.64108 0.85478 0.89842 0.92059 0.09440 0.17241 0.27955 1.17429 0.81406 0.72247 0.63882 0.88093 0.85814 0.92910 0.16297 0.09226 0.25885 1.17426 0.81411 0.71936 0.65611 0.87240 0.89364 0.90332 0.08608 0.20418 0.19750 1.17428 0.81390 0.71757 0.64339 0.87966 0.86425 0.89352 0.09557 0.01588 0.16629 1.17424 0.81412 0.72284 0.66082 0.87099 0.91642 0.89866 0.12487 0.23827 0.15309 1.17426 0.81413 0.71957 0.66552 0.86522 0.90446 0.90305 0.06549 0.19607 0.20450 1.17418 0.81419 0.72055 0.72945 0.92912 0.92478 0.88010 0.24371 0.25913 0.16485 1.17422 0.81412 0.71959 0.68986 0.89449 0.88442 0.91291 0.16327 0.15418 0.24909 1.17447 0.81377 0.76402 0.36075 0.93574 0.90664 0.71052 -0.17526 -0.18987 0.12183 1.17426 0.81421 0.72555 0.62123 0.90391 0.92666 0.84707 0.15829 0.25266 0.06921 1.17441 0.81415 0.74934 0.59200 0.75688 0.91533 0.92242 0.08954 0.17461 0.12495 1.17426 0.81419 0.72063 0.63708 0.86863 0.89088 0.91061 0.06472 0.17959 0.20699 1.17423 0.81411 0.72306 0.65450 0.88310 0.89625 0.91545 0.10076 0.18129 0.21489 1.17433 0.81389 0.74350 0.62936 0.92893 0.91503 0.80397 0.13170 0.22216 0.25308 1.17456 0.81385 0.79402 0.32322 0.86075 0.93116 0.70770 0.04937 0.04391 0.14023 0.50998 0.22647 0.51645 0.25353 0.51283 0.24661 0.50838 0.24113 0.51782 0.28538 0.51847 0.26760 0.51915 0.24849 0.51914 0.26600 0.51200 0.25942 0.51717 0.27196 0.51726 0.26625 0.50784 0.25414 0.51646 0.25083 0.51614 0.26337 0.51667 0.25842 0.51421 0.25944 0.51755 0.25103 0.51666 0.26532 0.51738 0.25497 0.50864 0.26618 0.51229 0.25165 0.51489 0.25359 0.51580 0.25184 0.51973 0.27462 0.52004 0.27058 0.51253 0.26837 0.51611 0.26343 0.50844 0.24943 0.50835 0.26400 0.51505 0.22177 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 O O C 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0.93111 0.16202 0.09757 0.25507 1.17428 0.81412 0.71893 0.66323 0.86482 0.89269 0.90187 0.08625 0.20045 0.19957 1.17431 0.81392 0.71762 0.64651 0.86985 0.85922 0.89656 0.08895 0.01430 0.16142 1.17427 0.81413 0.72158 0.66819 0.86867 0.91079 0.89320 0.13480 0.21448 0.15645 1.17428 0.81415 0.72028 0.66272 0.85465 0.90240 0.90426 0.05740 0.19137 0.20899 1.17422 0.81423 0.71929 0.73587 0.92316 0.92005 0.87129 0.24311 0.25969 0.16350 1.17424 0.81413 0.71981 0.69825 0.88786 0.88066 0.91368 0.15941 0.14899 0.24238 1.17453 0.81381 0.76275 0.40192 0.90440 0.89960 0.72016 -0.12974 -0.17234 0.08736 1.17430 0.81420 0.72663 0.62663 0.89262 0.92431 0.84605 0.14037 0.25433 0.07333 1.17444 0.81417 0.74687 0.60935 0.79117 0.84918 0.93480 0.09932 0.12548 0.16089 1.17427 0.81421 0.72063 0.64420 0.86020 0.88571 0.91777 0.06179 0.16813 0.21854 1.17425 0.81413 0.72259 0.66360 0.87434 0.89826 0.91196 0.09905 0.18843 0.19654 1.17437 0.81393 0.74441 0.63359 0.90386 0.91015 0.81084 0.14238 0.20427 0.24103 1.17465 0.81390 0.79266 0.35039 0.83059 0.90906 0.71792 0.05221 0.04309 0.13598 0.51363 0.21845 0.51711 0.25745 0.51401 0.25885 0.51062 0.24915 0.51517 0.29382 0.51683 0.26830 0.51648 0.25835 0.51540 0.26899 0.51183 0.25740 0.51545 0.28023 0.51746 0.26108 0.51000 0.26031 0.51495 0.25064 0.51472 0.27171 0.51611 0.26025 0.51328 0.26351 0.51361 0.25324 0.51289 0.26785 0.51380 0.25979 0.50828 0.27457 0.51383 0.24948 0.51276 0.26152 0.51396 0.26037 0.51575 0.29849 0.51674 0.26210 0.51235 0.27215 0.51637 0.26179 0.50918 0.24842 0.50712 0.26918 0.51127 0.23260 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 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 -0.301345 -0.238069 0.345977 -0.147604 0.344107 -0.145585 -0.074393 -0.530833 -0.552275 -0.520352 -0.516217 -0.242656 -0.556549 -0.490508 -0.824411 -0.639419 0.537538 -0.472781 -0.305671 -0.465460 -0.543162 -0.578846 0.179556 0.267920 0.225443 0.227143 0.240223 0.191011 0.214869 0.225174 0.215608 0.230770 0.204319 0.221464 0.229686 0.234406 0.213573 0.223644 0.223212 0.233148 0.219263 0.226403 0.217144 0.236686 0.225719 0.225665 0.185753 0.221160 0.215492 0.221837 0.242395 0.223704 0.256126 0.00000 2.57578730e+00 -2.68779472e-02 -1.16286962e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.5470 -0.0683 -2.9557 7.1836 -173.4861 -132.6758 -141.1712 -6.9118 10.1534 0.1007 -24.3750 16.4352 7.9399 -6.9118 10.1534 0.1007 388.1982 -2.2905 10.0749 -17.3738 8.9054 -70.5278 -0.0949 -0.9381 7.3227 -14.6399 -12182.4091 -1659.9564 -815.4466 -310.9052 602.6959 -46.0567 32.5992 74.5232 22.1717 -1856.0372 -1858.5650 -407.4393 41.8783 13.8658 -19.0483 0 -967.3752556 3.281E-9 1.418E-5 -18.1222503,12.2191625,5.9030878,-5.1387899,7.548788,0.0748893 C01 [X(C21H30O2)] 2.5757873 -0.0268779 -1.1628696 @ -0.000038442 0.000031154 0.000018067 -0.000000263 -0.000010723 0.000003189 0.000000249 -0.000005605 0.000012809 -0.000013581 -0.000002844 0.000006344 0.000024943 0.000018639 -0.000025039 -0.000010064 0.000004060 0.000015171 0.000033281 0.000003543 0.000006432 0.000016376 -0.000000304 -0.000011061 -0.000002151 0.000006363 -0.000013622 -0.000000756 -0.000001168 0.000047683 -0.000010684 -0.000008304 -0.000003500 -0.000043876 -0.000008554 -0.000015081 -0.000009077 -0.000043162 -0.000027787 0.000028309 -0.000011014 0.000013105 0.000004617 0.000014380 0.000006114 -0.000040377 0.000017412 -0.000013893 -0.000000103 -0.000006912 0.000003681 0.000002006 0.000042358 0.000015178 0.000034362 -0.000050865 -0.000013594 0.000004008 0.000001235 -0.000005445 0.000028550 -0.000028152 -0.000008620 0.000016434 -0.000006548 0.000023705 -0.000017827 -0.000007063 -0.000008795 0.000001385 0.000003390 -0.000007251 -0.000006275 0.000008673 0.000000891 -0.000005006 -0.000003402 -0.000001353 -0.000010522 0.000002553 0.000000331 -0.000002621 0.000002817 -0.000011387 -0.000008032 -0.000010596 0.000016201 -0.000000775 0.000008417 0.000006008 -0.000011078 0.000000211 -0.000007587 0.000011359 0.000006773 -0.000006054 0.000001950 0.000004645 -0.000004291 0.000000042 -0.000001138 -0.000006826 0.000015004 0.000006262 0.000002368 -0.000004077 0.000026300 0.000005567 -0.000003586 0.000023155 -0.000001332 -0.000006971 -0.000001129 0.000009644 -0.000005923 -0.000007157 0.000006219 -0.000002617 0.000010229 0.000001743 0.000011578 0.000000701 -0.000007446 0.000001069 0.000005395 0.000001818 0.000013138 -0.000008367 0.000008718 -0.000002494 -0.000010207 0.000005453 -0.000001518 -0.000005542 -0.000006287 0.000000594 -0.000002251 -0.000007158 0.000007037 0.000009514 -0.000009810 -0.000001764 -0.000001597 0.000002981 0.000000269 -0.000007679 -0.000004104 0.000005320 -0.000003165 -0.000010583 0.000005191 -0.000007273 -0.000002913 -0.000004866 0.000006648 -0.000001548 -0.000001744 -0.000004103 0.000002949 284.22349999999983 AuxInfo=1/0/N:15,18,16,21,14,20,11,9,13,8,10,19,22,17,23,12,7,6,4,3,5,2,1/CRV:13.3,14.3,15.3,22.1/rA:53OO1CCCCCCCCCCCCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s6;s3;s4;s5s9;s7s8;s7;s5;s6;s3;s14;s12s16;s13;s1s18;s12;s20;s17;s2s21s22;s4;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000259283 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.22349999999983 0 1 AuxInfo=1/0/N:15,18,16,21,14,20,11,9,13,8,10,19,22,17,23,12,7,6,4,3,5,2,1/CRV:13.3,14.3,15.3,22.1/rA:53OO1CCCCCCCCCCCCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s6;s3;s4;s5s9;s7s8;s7;s5;s6;s3;s14;s12s16;s13;s1s18;s12;s20;s17;s2s21s22;s4;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31072.inp" -scrdir="/scratch/" chk=000259283-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 000259283 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 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 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 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 (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| 0.000320 0.000085 0.081428 0.020289 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.140681e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2056.0679397212 290 672 290 86 86 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 53 53 53 1.00e+00 60 F C21H30O2 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 0 284.22349999999983 AuxInfo=1/0/N:15,18,16,21,14,20,11,9,13,8,10,19,22,17,23,12,7,6,4,3,5,2,1/CRV:13.3,14.3,15.3,22.1/rA:53OO1CCCCCCCCCCCCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s6;s3;s4;s5s9;s7s8;s7;s5;s6;s3;s14;s12s16;s13;s1s18;s12;s20;s17;s2s21s22;s4;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6611306 0.1257366 0.1168849 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= 19701 NPrTT= 98476 LenC2= 17294 LenP2D= 54587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.42D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 278 278 278 278 278 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -966.899930615832 -967.069223265917 -0.169292650085 -967.224203588820 -0.154980322903 -964.045631590323 3.178571998498 -967.028526497511 -2.982894907188 -967.363181277261 -0.334654779751 -967.374114067489 -0.010932790227 -967.375262850144 -0.001148782655 -967.375322982140 -0.000060131995 -967.375328020412 -0.000005038273 -967.375254068949 0.000073951463 -967.375261604021 -0.000007535072 -967.375260096129 0.000001507892 -967.375261838307 -0.000001742178 -967.375261870121 -0.000000031814 -967.375261873876 -0.000000003755 -967.375261874045 -0.000000000169 -967.375261874106 -0.000000000060 -967.375261874 18 9.622899806717e+02 -6.361889027743e+03 2.376155845476e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 274924 IEndB= 274924 NGot= 402653184 MDV= 402479291 LenX= 402479291 LenY= 402394750 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652360 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 3.84D+02 1.39D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 1.79D+02 3.77D+00. 159 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 3.26D-01 5.45D-02. 159 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 1.32D-04 6.87D-04. 77 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 9.30D-09 5.62D-06. 4 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 5.61D-13 4.16D-08. 1 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 1.61D-15 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 718 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.346 -6.583 204.106 -11.164 -0.663 172.677 446.079 -25.783 342.435 -44.949 6.933 332.793 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11904.500S 2018-02-21T08:13:25.000+01:00 -18.74937 -18.73371 -9.96970 -9.94850 -9.93885 -9.92834 -9.91515 -9.90491 -9.90490 -9.90441 -9.90314 -9.90100 -9.89984 -9.89930 -9.89695 -9.89582 -9.89561 -9.89290 -9.88913 -9.88818 -9.88809 -9.88690 -9.88478 -0.92527 -0.92245 -0.78944 -0.76932 -0.72757 -0.71870 -0.71030 -0.69137 -0.67073 -0.65936 -0.64245 -0.63359 -0.60633 -0.57101 -0.56925 -0.55304 -0.53611 -0.53531 -0.51423 -0.49920 -0.48829 -0.46496 -0.45662 -0.43937 -0.43756 -0.42446 -0.41713 -0.41065 -0.40463 -0.39929 -0.39094 -0.38534 -0.38484 -0.37012 -0.36811 -0.36235 -0.35842 -0.35063 -0.34467 -0.34348 -0.33948 -0.33722 -0.33344 -0.32280 -0.31913 -0.31283 -0.30847 -0.30644 -0.30272 -0.29798 -0.29013 -0.28934 -0.28646 -0.28225 -0.27627 -0.27144 -0.26737 -0.25401 -0.25113 -0.24126 -0.22169 -0.19236 -0.18105 -0.07964 0.02093 0.05145 0.06574 0.07034 0.07841 0.08407 0.09003 0.09305 0.09573 0.09817 0.10446 0.10536 0.11197 0.11381 0.12110 0.12338 0.12736 0.12933 0.13172 0.13613 0.13964 0.14317 0.14680 0.15030 0.15359 0.15648 0.16107 0.16312 0.16725 0.17110 0.17579 0.17875 0.18010 0.18479 0.19145 0.19237 0.19830 0.20197 0.20348 0.20849 0.21229 0.21241 0.22111 0.22442 0.23152 0.23413 0.23817 0.23963 0.24238 0.24948 0.25053 0.25799 0.26812 0.26971 0.27954 0.28120 0.29061 0.29396 0.30042 0.30398 0.31200 0.31336 0.32107 0.33124 0.33491 0.33955 0.34108 0.34523 0.35393 0.35566 0.36095 0.36218 0.37174 0.37664 0.38139 0.38905 0.39843 0.40147 0.40861 0.41123 0.42383 0.42758 0.44157 0.44403 0.44508 0.45761 0.45962 0.46281 0.47043 0.47638 0.48185 0.48645 0.50238 0.50436 0.50661 0.51700 0.53191 0.53259 0.53628 0.54365 0.55231 0.55892 0.56597 0.57259 0.58057 0.58720 0.59579 0.61830 0.63628 0.64487 0.65234 0.66845 0.67478 0.69736 0.71961 0.73697 0.75657 0.77191 0.81275 0.82386 0.83756 0.84525 0.85237 0.86241 0.88759 0.88890 0.90231 0.91117 0.91601 0.92359 0.94181 0.94729 0.95651 0.96739 0.97645 0.98070 0.99069 1.00064 1.01341 1.02108 1.03352 1.04128 1.05030 1.06343 1.08656 1.09031 1.09945 1.10976 1.11860 1.12331 1.13483 1.14002 1.14791 1.15677 1.17212 1.17782 1.19393 1.19767 1.23122 1.23599 1.24526 1.25227 1.26115 1.27402 1.29327 1.31326 1.32555 1.32949 1.33686 1.36903 1.40201 1.41966 1.44682 1.48674 1.50558 1.54464 1.64935 1.66189 1.72182 1.85232 22.38185 22.47118 22.51771 22.54247 22.59130 22.60051 22.60148 22.61234 22.62696 22.64842 22.65823 22.67172 22.67605 22.68142 22.69467 22.70908 22.72397 22.74157 22.75346 22.76660 22.77487 41.57224 41.61163 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 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 -0.301266 -0.238058 0.345807 -0.147701 0.344254 -0.145299 -0.074337 -0.530527 -0.552251 -0.520427 -0.516635 -0.242767 -0.556598 -0.490578 -0.824348 -0.639279 0.537407 -0.472740 -0.305858 -0.465423 -0.543176 -0.578737 0.179552 0.267871 0.225342 0.227052 0.240231 0.191028 0.214872 0.225175 0.215578 0.230788 0.204457 0.221521 0.229729 0.234389 0.213593 0.223656 0.223195 0.233121 0.219255 0.226421 0.217122 0.236674 0.225715 0.225654 0.185808 0.221183 0.215473 0.221825 0.242392 0.223721 0.256142 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 O O C C C C C C C C C C C C C C C C C C C C C -0.301266 -0.238058 0.345807 0.120171 0.344254 0.080043 0.152714 -0.099268 -0.112205 -0.074061 -0.090657 -0.013038 -0.108616 -0.043727 -0.145551 -0.185482 0.537407 -0.021370 0.101133 -0.028125 -0.077063 -0.322595 0.179552 0.00000 -2.58255585e+00 4.26849777e-02 1.14613373e+00 2.93346021e+02 -6.58338179e+00 2.04105856e+02 -1.11638329e+01 -6.63154047e-01 1.72677265e+02 -4.6263 -0.0005 0.0002 0.0008 8.6043 15.1316 28.7678 49.3926 50.0321 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.2382 49.2993 49.8613 68.4109 102.0906 121.2720 149.2463 156.6190 177.3847 194.3886 216.3480 219.7092 240.0907 255.7973 262.2213 282.5948 300.1544 327.4250 339.0953 361.9618 373.9933 382.4144 402.6087 425.2570 448.5029 453.6091 471.4054 481.1632 509.1379 521.6513 550.0880 558.1431 579.9138 615.6382 639.0633 667.8172 689.9667 709.7776 753.2493 755.9986 808.8634 814.9386 818.8597 845.4470 850.6705 863.3740 867.8168 873.7218 898.5953 910.7322 921.3361 926.9128 945.7404 958.1908 969.3343 978.3824 981.8529 997.5553 1009.2487 1012.6954 1018.5388 1020.6827 1035.1161 1042.1558 1063.1340 1073.0493 1086.5754 1094.0750 1103.4108 1112.7861 1116.9223 1137.9254 1141.8806 1144.9927 1158.5473 1163.0908 1171.7338 1180.3731 1191.6869 1194.4693 1206.2984 1213.3401 1223.1391 1225.4266 1234.4036 1238.5396 1252.8333 1267.0472 1272.7264 1279.1517 1285.2024 1291.9701 1296.3467 1301.9518 1307.0852 1316.2459 1319.3894 1321.1462 1326.2273 1327.5871 1334.8126 1336.8718 1344.0225 1348.6449 1353.5977 1354.8920 1372.9231 1396.9680 1441.5708 1450.5905 1450.9625 1460.7389 1462.9871 1466.5068 1468.1773 1470.3345 1471.7549 1479.3273 1490.4265 1491.0629 1498.3282 1585.6351 1626.3550 2897.9342 2925.6473 2937.5638 2941.1107 2946.3283 2956.3735 2963.1202 2968.6728 2971.1002 2973.6165 2978.8885 2983.7327 2985.2817 2990.2847 3007.8728 3011.0564 3025.6339 3035.7219 3039.6887 3041.1847 3049.5366 3050.6252 3063.7373 3064.2131 3068.2636 3069.2277 3078.2803 3082.6110 3085.0391 3119.4815 5.6039 3.5602 3.2576 3.9009 2.4507 3.6149 2.8574 2.8462 2.8416 2.8167 1.7181 2.8896 1.5146 2.9957 2.2201 2.6235 2.1699 3.1003 2.9731 2.6129 3.0386 3.1510 2.9525 3.4110 3.2848 3.3575 4.1170 2.5073 4.1213 2.5068 2.8593 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