Gaussian 09 GINC-KIMIK2026 CBGUSER 000130288 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 354.27529999999973 0 1 AuxInfo=1/0/N:20,19,14,16,22,13,17,21,24,25,26,12,10,11,18,23,9,15,8,7,6,5,2,3,4,1/E:(10,11)(24,25)/CRV:15.3,18.3,22.1,23.1/rA:57SO1OOO1NNNCCCCCCC3CCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s7s9;s1s9;s1s10;s11;s13;s2s6s7;s14;s16;s5s8s17;;s19;s19;s20;s3s4s21;s8s22;s3;s4s25;s9;s10;s11;s12;s12;s13;s13;s6;s7;s14;s14;s16;s16;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s8;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10083.inp" -scrdir="/scratch/" chk=000130288.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000130288 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 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 16 16 16 17 17 17 19 19 19 19 20 20 20 21 21 21 22 22 22 23 24 24 25 25 25 26 26 11 12 15 23 25 23 26 18 9 15 34 10 15 35 18 24 53 10 11 27 12 28 13 29 30 31 14 32 33 16 36 37 17 38 39 18 40 41 20 21 42 43 22 44 45 23 46 47 24 48 49 50 51 52 26 54 55 56 57 1.8582 1.8478 1.2226 1.434 1.4274 1.4335 1.4263 1.2282 1.4301 1.4302 1.0143 1.4286 1.4302 1.0151 1.3873 1.4435 1.0153 1.5174 1.5109 1.1022 1.5045 1.1018 1.5203 1.096 1.0927 1.0927 1.5289 1.0973 1.098 1.5317 1.0909 1.0961 1.5278 1.0968 1.0963 1.5194 1.0962 1.0965 1.5307 1.5302 1.0964 1.0972 1.5325 1.0963 1.0965 1.5166 1.097 1.098 1.5257 1.0972 1.0965 1.0957 1.0955 1.0953 1.5041 1.0927 1.0952 1.0922 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 23 23 9 9 15 10 10 15 18 18 24 6 6 6 10 10 11 7 7 7 9 9 12 1 1 1 9 9 13 1 1 1 10 10 30 11 11 11 14 14 32 13 13 13 16 16 36 2 2 6 14 14 14 17 17 38 16 16 16 18 18 40 5 5 8 20 20 20 21 21 42 19 19 19 22 22 44 19 19 19 23 23 46 20 20 20 24 24 48 3 3 3 4 4 21 8 8 8 22 22 51 3 3 3 26 26 54 4 4 4 25 25 56 1 3 4 6 6 6 7 7 7 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 12 25 26 15 34 34 15 35 35 24 53 53 10 11 27 11 27 27 9 12 28 12 28 28 9 13 29 13 29 29 10 30 31 30 31 31 14 32 33 32 33 33 16 36 37 36 37 37 6 7 7 17 38 39 38 39 39 18 40 41 40 41 41 8 17 17 21 42 43 42 43 43 22 44 45 44 45 45 23 46 47 46 47 47 24 48 49 48 49 49 4 21 50 21 50 50 22 51 52 51 52 52 26 54 55 54 55 55 25 56 57 56 57 57 96.222 104.7034 104.1661 107.7225 127.0617 122.7047 107.5901 125.7236 123.8525 122.0828 120.053 117.8324 101.4626 122.88 105.1578 104.8435 111.2838 110.7366 101.7567 123.0072 105.1468 105.0348 111.6563 109.9223 100.1737 111.4291 108.6924 113.4646 111.8873 110.6939 100.4766 111.299 109.3765 112.9152 113.0245 109.4566 111.497 109.5038 110.6559 109.3488 108.8988 106.8155 111.2275 109.5598 110.3098 107.2053 110.1381 108.3043 126.8952 126.8851 106.2197 112.3809 109.3889 109.475 108.4441 110.5086 106.4581 113.7308 109.827 109.7468 108.2864 107.8876 107.1333 124.8829 123.4141 111.6923 113.3487 109.0024 109.0667 109.5838 108.876 106.7508 111.1385 109.0417 109.4944 110.2298 109.5927 107.2585 113.5597 109.9493 108.603 109.1942 109.3243 105.9257 112.5281 109.2365 109.5019 109.6327 108.6835 107.1095 109.9474 109.9273 108.0675 109.3928 108.6752 110.8072 112.6028 109.1374 107.1974 109.6235 110.3793 107.7575 103.5028 110.7609 107.9511 113.4358 111.6217 109.3303 103.0894 110.9972 108.0719 113.6414 111.5453 109.2516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 11 25 25 25 23 23 23 26 26 26 23 23 23 15 15 15 34 34 34 9 9 34 34 15 15 15 35 35 35 10 10 35 35 24 24 53 53 18 18 18 53 53 53 6 6 6 11 11 11 27 27 27 6 6 6 10 10 10 27 27 27 7 7 7 9 9 9 28 28 28 1 1 1 9 9 9 29 29 29 11 11 11 32 32 32 33 33 33 13 13 13 36 36 36 37 37 37 14 14 14 38 38 38 39 39 39 16 16 40 40 41 41 21 21 21 42 42 42 43 43 43 20 20 20 42 42 42 43 43 43 19 19 19 44 44 44 45 45 45 19 19 19 46 46 46 47 47 47 20 20 20 48 48 48 49 49 49 3 3 3 54 54 54 55 55 55 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 11 11 11 12 12 12 23 23 23 25 25 25 23 23 23 26 26 26 9 9 9 9 9 9 15 15 15 15 10 10 10 10 10 10 15 15 15 15 18 18 18 18 24 24 24 24 24 24 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 9 13 29 10 30 31 4 21 50 26 54 55 3 21 50 25 56 57 10 11 27 10 11 27 2 7 2 7 9 12 28 9 12 28 2 6 2 6 5 17 5 17 22 51 52 22 51 52 7 12 28 7 12 28 7 12 28 1 13 29 1 13 29 1 13 29 1 30 31 1 30 31 1 30 31 14 32 33 14 32 33 14 32 33 16 36 37 16 36 37 16 36 37 17 38 39 17 38 39 17 38 39 18 40 41 18 40 41 18 40 41 5 8 5 8 5 8 22 44 45 22 44 45 22 44 45 23 46 47 23 46 47 23 46 47 24 48 49 24 48 49 24 48 49 3 4 50 3 4 50 3 4 50 8 51 52 8 51 52 8 51 52 4 56 57 4 56 57 4 56 57 16.3403 136.6729 -101.0818 16.6539 136.4616 -102.4681 8.8579 -111.6267 127.3282 -28.5581 -150.4596 89.8754 15.764 136.5709 -102.3312 -32.6218 -154.6429 85.5729 31.849 148.1018 -84.1692 -165.9415 -49.6887 78.0403 167.0011 -13.026 3.8441 -176.183 31.9048 148.7225 -84.637 -166.6851 -49.8673 76.7731 166.983 -12.9899 5.1411 -174.8318 0.0037 178.8442 -177.9014 0.9391 89.9987 -31.9748 -148.4198 -92.0517 145.9748 29.5297 -38.553 -167.7539 73.1503 -167.3668 63.4323 -55.6635 72.8742 -56.3266 -175.4225 -159.9354 81.2129 -44.9116 -45.3453 -164.197 69.6785 74.7785 -44.0732 -170.1977 -161.0183 80.3478 -44.5829 -45.8003 -164.4342 70.6351 74.4509 -44.183 -169.1137 -173.7447 65.1063 -52.3785 -61.5829 177.2681 59.7833 65.1714 -55.9775 -173.4623 -178.857 62.7988 -56.3375 -57.6178 -175.9619 64.9017 58.7606 -59.5835 -178.7199 178.8524 58.3454 -57.952 -61.3946 178.0984 61.801 56.2338 -64.2732 179.4294 57.0028 178.5263 -63.9474 178.0535 -60.423 57.1033 -65.6117 55.9119 173.4382 -121.1348 60.0047 116.4882 -62.3723 0.8506 -178.01 -178.7661 59.5226 -57.5505 58.9047 -62.8066 -179.8796 -57.2975 -179.0088 63.9182 177.0566 54.3841 -61.0945 -60.9379 176.3896 60.9111 55.481 -67.1915 177.33 177.5564 -60.4383 56.5715 -61.4278 60.5775 177.5874 56.3984 178.4037 -64.5864 -179.453 59.7279 -60.0683 -56.3652 -177.1843 63.0196 59.1002 -61.719 178.4849 61.0124 -177.2895 -58.7434 -60.7683 60.9298 179.476 -177.5353 -55.8372 62.7089 38.6949 158.918 -77.0402 158.7886 -80.9884 43.0534 -77.1627 43.0604 167.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 342 342 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 57 57 57 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= 24753 NPrTT= 122903 LenC2= 21505 LenP2D= 64876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 1.34D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00317 0.00357 0.00403 0.00453 0.00484 0.00499 0.00546 0.00615 0.00736 0.00947 0.01045 0.01184 0.01262 0.01295 0.01396 0.01675 0.01942 0.02668 0.02810 0.02929 0.03344 0.03455 0.03522 0.03541 0.03586 0.03656 0.03984 0.04154 0.04268 0.04514 0.04574 0.04598 0.04686 0.04755 0.04801 0.04830 0.04851 0.04880 0.04948 0.05057 0.05139 0.05169 0.05409 0.05494 0.05582 0.05682 0.05752 0.05878 0.05969 0.06204 0.06506 0.06601 0.06986 0.07429 0.08241 0.08298 0.08304 0.08378 0.08437 0.08511 0.08636 0.08655 0.09015 0.09398 0.09659 0.09745 0.09953 0.10184 0.10783 0.11043 0.11254 0.11909 0.12092 0.12184 0.12225 0.12299 0.12370 0.12530 0.12613 0.12847 0.13459 0.14093 0.14625 0.15249 0.15982 0.16412 0.16715 0.18060 0.19498 0.19809 0.20116 0.21049 0.21579 0.21906 0.21927 0.22042 0.22331 0.22713 0.23053 0.24356 0.24752 0.25113 0.25283 0.27073 0.27639 0.28384 0.29165 0.29401 0.29431 0.29627 0.29770 0.30049 0.30182 0.30533 0.30800 0.31608 0.32557 0.33404 0.33562 0.33781 0.33833 0.33917 0.33942 0.33979 0.34019 0.34039 0.34059 0.34065 0.34076 0.34082 0.34090 0.34096 0.34114 0.34126 0.34155 0.34161 0.34187 0.34216 0.34297 0.34433 0.34455 0.34512 0.34555 0.34676 0.34766 0.35640 0.36286 0.36674 0.37436 0.38200 0.39036 0.39518 0.40702 0.41144 0.41242 0.44985 0.45105 0.45175 0.47510 0.52139 0.86936 0.92697 0.99073 1.51726 RFO step: Lambda=-1.88946929D-07. 1 2 3 0.00198577 0.00000143 0.00000000 0.00000065 0.00000009 0.00000009 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 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 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 3.70265 3.64761 2.37907 2.80011 2.80130 2.80626 2.80721 2.41284 2.78774 2.66574 1.94876 2.77901 2.69738 1.92797 2.60278 2.80053 1.92871 2.93053 2.90742 2.10851 2.88780 2.10740 2.90843 2.08699 2.07967 2.08089 2.93951 2.09149 2.09464 2.93358 2.08414 2.09323 2.95182 2.09214 2.09610 2.89489 2.09181 2.08836 2.92097 2.92028 2.09184 2.09578 2.91814 2.09795 2.09864 2.89006 2.09286 2.09370 2.92825 2.08816 2.09383 2.09380 2.08869 2.08960 2.90180 2.08083 2.09394 2.08356 2.09362 1.64377 1.85894 1.86636 1.90073 2.17448 2.08804 1.89545 2.15093 2.05588 2.14002 2.06966 2.07188 1.75336 2.16866 1.92704 1.85652 1.87610 1.86129 1.74781 2.14462 1.93326 1.83843 1.89079 1.88842 1.75477 1.91460 1.86438 2.01716 1.94539 1.95141 1.76045 1.87036 1.91216 1.99616 1.95745 1.95384 1.94526 1.92200 1.88065 1.92707 1.92789 1.85849 1.99100 1.90795 1.91729 1.88223 1.91272 1.84681 2.22553 2.19557 1.86207 1.96767 1.93176 1.91159 1.89870 1.89383 1.85660 1.92770 1.92027 1.91066 1.93524 1.88975 1.87920 2.11714 2.13412 2.03049 1.96348 1.90023 1.91961 1.90001 1.92045 1.85675 1.96337 1.88771 1.92137 1.90266 1.92670 1.85851 1.97542 1.92778 1.91850 1.88482 1.88087 1.87297 1.99581 1.91331 1.92490 1.89022 1.88016 1.85369 1.86136 1.95294 1.85460 1.90517 1.91636 1.96989 1.98141 1.89004 1.86965 1.89806 1.93285 1.88939 1.79054 1.86917 1.93281 1.99465 1.94691 1.92385 1.79002 1.86116 1.92210 2.00902 1.94072 1.93282 0.22872 2.36167 -1.80333 0.34028 2.43360 -1.72625 0.25922 -1.82292 2.30295 -0.57361 -2.67910 1.50588 0.17528 2.28817 -1.82707 -0.52044 -2.63845 1.54665 0.55091 2.61382 -1.42579 -3.10419 -1.04128 1.20231 2.92212 -0.21371 0.26447 -2.87136 0.56815 2.58954 -1.42466 3.08104 -1.18075 1.08823 2.90202 -0.24521 0.35001 -2.79722 0.05303 -3.03213 3.13245 0.04729 1.19836 -0.91130 -2.94555 -1.88098 2.29254 0.25829 -0.65438 -2.89503 1.37062 -2.93383 1.10871 -0.90882 1.36094 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0.00012 0.00004 -0.00007 -0.00014 0.00004 -0.00005 -0.00011 0.00002 0.00001 -0.00004 -0.00012 0.00000 0.00003 0.00008 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00018 -0.00001 0.00002 -0.00004 0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00003 -0.00001 0.00006 -0.00013 0.00014 -0.00006 -0.00007 0.00001 -0.00013 -0.00029 -0.00029 0.00007 0.00000 -0.00001 0.00009 0.00003 0.00003 0.00008 -0.00016 -0.00009 -0.00006 -0.00011 -0.00002 0.00002 0.00009 0.00009 0.00000 -0.00019 0.00012 0.00006 0.00007 -0.00006 0.00000 0.00000 -0.00010 -0.00007 0.00009 0.00007 0.00026 -0.00017 0.00006 -0.00016 0.00004 -0.00003 -0.00017 0.00009 -0.00015 0.00020 -0.00005 0.00011 0.00005 -0.00009 0.00005 0.00032 -0.00014 0.00004 -0.00013 -0.00016 0.00006 0.00015 -0.00023 0.00020 0.00011 -0.00027 0.00004 0.00017 -0.00016 -0.00002 0.00037 -0.00016 -0.00015 -0.00009 0.00005 -0.00005 -0.00032 0.00013 0.00002 0.00006 0.00007 0.00006 -0.00048 0.00017 0.00001 0.00011 0.00014 0.00008 0.00021 -0.00007 -0.00018 0.00005 0.00002 -0.00005 0.00001 0.00033 -0.00009 -0.00014 -0.00005 -0.00005 0.00016 -0.00012 0.00001 -0.00002 0.00002 -0.00005 0.00001 -0.00014 0.00002 0.00000 0.00021 -0.00010 0.00012 -0.00013 -0.00005 0.00030 -0.00007 -0.00017 0.00006 0.00005 -0.00006 -0.00013 -0.00021 -0.00019 0.00146 0.00144 0.00136 -0.00073 -0.00066 -0.00046 -0.00165 -0.00133 -0.00152 0.00119 0.00085 0.00116 0.00005 0.00025 0.00017 -0.00017 0.00003 -0.00005 0.00025 0.00009 0.00049 0.00033 0.00013 0.00005 0.00007 -0.00104 -0.00112 -0.00110 -0.00030 -0.00014 0.00080 0.00096 -0.00088 -0.00060 0.00015 0.00043 0.00185 0.00187 0.00199 0.00083 0.00084 0.00096 -0.00015 0.00000 -0.00016 -0.00027 -0.00013 -0.00028 -0.00013 0.00001 -0.00014 -0.00022 -0.00003 -0.00007 -0.00001 0.00019 0.00015 -0.00019 0.00000 -0.00004 0.00032 0.00035 0.00024 0.00019 0.00022 0.00011 0.00034 0.00038 0.00026 0.00008 0.00023 0.00033 -0.00001 0.00014 0.00024 0.00009 0.00024 0.00034 -0.00005 -0.00025 -0.00035 -0.00020 -0.00041 -0.00050 -0.00032 -0.00053 -0.00062 0.00090 0.00095 0.00094 0.00105 0.00109 0.00109 0.00126 0.00130 0.00129 -0.00099 -0.00091 -0.00088 -0.00105 -0.00097 -0.00094 -0.00114 -0.00105 -0.00103 -0.00039 -0.00067 -0.00028 -0.00055 -0.00023 -0.00050 0.00075 0.00079 0.00063 0.00073 0.00077 0.00061 0.00097 0.00101 0.00085 -0.00023 -0.00016 -0.00037 -0.00024 -0.00018 -0.00039 -0.00033 -0.00027 -0.00048 -0.00022 -0.00005 -0.00025 -0.00021 -0.00005 -0.00025 -0.00006 0.00010 -0.00010 0.00070 0.00058 0.00079 0.00068 0.00056 0.00076 0.00090 0.00079 0.00099 -0.00031 -0.00038 -0.00044 -0.00040 -0.00047 -0.00054 -0.00038 -0.00045 -0.00051 -0.00028 -0.00022 -0.00026 -0.00044 -0.00038 -0.00042 -0.00041 -0.00035 -0.00039 3.70242 3.64752 2.37908 2.80001 2.80131 2.80641 2.80723 2.41283 2.78768 2.66569 1.94878 2.77914 2.69756 1.92802 2.60274 2.80051 1.92873 2.93044 2.90732 2.10850 2.88784 2.10739 2.90838 2.08701 2.07965 2.08089 2.93960 2.09156 2.09458 2.93370 2.08418 2.09317 2.95169 2.09218 2.09606 2.89478 2.09183 2.08837 2.92093 2.92017 2.09184 2.09582 2.91822 2.09793 2.09862 2.89006 2.09283 2.09369 2.92807 2.08815 2.09385 2.09376 2.08871 2.08961 2.90181 2.08082 2.09396 2.08352 2.09361 1.64383 1.85882 1.86649 1.90067 2.17441 2.08805 1.89533 2.15065 2.05559 2.14009 2.06965 2.07187 1.75345 2.16869 1.92706 1.85660 1.87595 1.86120 1.74775 2.14451 1.93324 1.83844 1.89088 1.88851 1.75477 1.91441 1.86449 2.01723 1.94546 1.95136 1.76045 1.87036 1.91206 1.99609 1.95754 1.95391 1.94552 1.92183 1.88071 1.92690 1.92794 1.85845 1.99083 1.90803 1.91714 1.88243 1.91267 1.84692 2.22558 2.19548 1.86212 1.96799 1.93161 1.91163 1.89857 1.89367 1.85666 1.92785 1.92003 1.91086 1.93535 1.88949 1.87924 2.11731 2.13395 2.03047 1.96385 1.90007 1.91946 1.89992 1.92050 1.85670 1.96306 1.88785 1.92139 1.90272 1.92677 1.85857 1.97494 1.92794 1.91851 1.88493 1.88101 1.87305 1.99602 1.91325 1.92472 1.89026 1.88017 1.85365 1.86137 1.95327 1.85452 1.90503 1.91630 1.96984 1.98156 1.88992 1.86965 1.89804 1.93287 1.88934 1.79055 1.86903 1.93284 1.99465 1.94712 1.92375 1.79014 1.86103 1.92206 2.00932 1.94065 1.93265 0.22877 2.36172 -1.80339 0.34015 2.43338 -1.72645 0.26068 -1.82148 2.30431 -0.57433 -2.67977 1.50541 0.17363 2.28685 -1.82859 -0.51925 -2.63760 1.54780 0.55096 2.61407 -1.42561 -3.10436 -1.04125 1.20226 2.92237 -0.21361 0.26495 -2.87103 0.56828 2.58960 -1.42460 3.08000 -1.18186 1.08713 2.90172 -0.24535 0.35081 -2.79626 0.05215 -3.03273 3.13260 0.04772 1.20022 -0.90944 -2.94356 -1.88016 2.29338 0.25925 -0.65453 -2.89504 1.37046 -2.93410 1.10858 -0.90911 1.36081 -0.87970 -2.89739 -2.76313 1.46112 -0.79216 -0.74875 -2.80768 1.22222 1.24959 -0.80934 -3.06262 -2.80755 1.47489 -0.77431 -0.83119 -2.83194 1.20205 1.18813 -0.81262 -3.06182 2.97919 0.83441 -1.18588 -1.33618 2.80223 0.78194 0.91422 -1.23056 3.03233 2.57145 0.46262 -1.55674 -1.56987 2.60449 0.58513 0.48104 -1.62778 2.63604 -2.64144 1.51066 -0.53096 -0.51841 -2.64950 1.59207 1.48433 -0.64675 -2.68837 1.21781 -2.92315 -0.86131 -2.91579 -0.77357 1.28827 -0.90289 1.23934 -2.98201 -1.24439 1.83990 2.90555 -0.29335 0.84765 -2.35125 3.01229 0.90993 -1.11430 0.90463 -1.19774 3.06123 -1.12325 3.05756 1.03334 -2.95760 1.20993 -0.85377 -0.84984 -2.96550 1.25398 1.17854 -0.93712 -3.00082 -2.94356 -0.81715 1.21772 -0.84978 1.27662 -2.97169 1.18603 -2.97075 -0.93588 3.12983 1.07359 -1.06232 -1.01360 -3.06985 1.07743 1.00482 -1.05142 3.09585 0.94409 3.04917 -1.16001 -1.19486 0.91022 2.98423 3.09030 -1.08781 0.98620 0.66765 2.68116 -1.38624 2.68413 -1.58554 0.63024 -1.40207 0.61144 2.82722 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000019 0.007764 0.001986 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.359132e-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 1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 16 16 16 17 17 17 19 19 19 19 20 20 20 21 21 21 22 22 22 23 24 24 25 25 25 26 26 11 12 15 23 25 23 26 18 9 15 34 10 15 35 18 24 53 10 11 27 12 28 13 29 30 31 14 32 33 16 36 37 17 38 39 18 40 41 20 21 42 43 22 44 45 23 46 47 24 48 49 50 51 52 26 54 55 56 57 1.9594 1.9302 1.2589 1.4818 1.4824 1.485 1.4855 1.2768 1.4752 1.4106 1.0312 1.4706 1.4274 1.0202 1.3773 1.482 1.0206 1.5508 1.5385 1.1158 1.5282 1.1152 1.5391 1.1044 1.1005 1.1012 1.5555 1.1068 1.1084 1.5524 1.1029 1.1077 1.562 1.1071 1.1092 1.5319 1.1069 1.1051 1.5457 1.5453 1.107 1.109 1.5442 1.1102 1.1106 1.5294 1.1075 1.1079 1.5496 1.105 1.108 1.108 1.1053 1.1058 1.5356 1.1011 1.1081 1.1026 1.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 23 23 9 9 15 10 10 15 18 18 24 6 6 6 10 10 11 7 7 7 9 9 12 1 1 1 9 9 13 1 1 1 10 10 30 11 11 11 14 14 32 13 13 13 16 16 36 2 2 6 14 14 14 17 17 38 16 16 16 18 18 40 5 5 8 20 20 20 21 21 42 19 19 19 22 22 44 19 19 19 23 23 46 20 20 20 24 24 48 3 3 3 4 4 21 8 8 8 22 22 51 3 3 3 26 26 54 4 4 4 25 25 56 1 3 4 6 6 6 7 7 7 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 12 25 26 15 34 34 15 35 35 24 53 53 10 11 27 11 27 27 9 12 28 12 28 28 9 13 29 13 29 29 10 30 31 30 31 31 14 32 33 32 33 33 16 36 37 36 37 37 6 7 7 17 38 39 38 39 39 18 40 41 40 41 41 8 17 17 21 42 43 42 43 43 22 44 45 44 45 45 23 46 47 46 47 47 24 48 49 48 49 49 4 21 50 21 50 50 22 51 52 51 52 52 26 54 55 54 55 55 25 56 57 56 57 57 94.1809 106.5097 106.9344 108.9035 124.5885 119.6359 108.6016 123.2395 117.793 122.614 118.5825 118.71 100.46 124.2549 110.4111 106.3709 107.4928 106.6443 100.1421 122.8777 110.7676 105.334 108.3345 108.1982 100.5408 109.6985 106.821 115.575 111.4627 111.8078 100.8663 107.1638 109.5588 114.3717 112.1535 111.9468 111.455 110.1225 107.7533 110.4127 110.4601 106.4835 114.0759 109.3172 109.8528 107.8439 109.5907 105.8144 127.5135 125.7968 106.6888 112.7391 110.6814 109.5263 108.7876 108.5086 106.3755 110.4491 110.0231 109.4728 110.8811 108.275 107.6703 121.3031 122.2759 116.3384 112.4991 108.8752 109.9854 108.8626 110.0338 106.3842 112.4931 108.1579 110.0861 109.0146 110.392 106.4848 113.1835 110.4535 109.9218 107.9921 107.7656 107.3133 114.3515 109.6246 110.2885 108.3015 107.7251 106.2088 106.6483 111.8952 106.261 109.1584 109.7991 112.8663 113.5262 108.2915 107.123 108.7511 110.7442 108.2541 102.5907 107.0953 110.742 114.2851 111.5498 110.2287 102.5607 106.6364 110.1283 115.1086 111.1953 110.7422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 12 12 12 11 11 11 25 25 25 23 23 23 26 26 26 23 23 23 15 15 15 34 34 34 9 9 34 34 15 15 15 35 35 35 10 10 35 35 24 24 53 53 18 18 18 53 53 53 6 6 6 11 11 11 27 27 27 6 6 6 10 10 10 27 27 27 7 7 7 9 9 9 28 28 28 1 1 1 9 9 9 29 29 29 11 11 11 32 32 32 33 33 33 13 13 13 36 36 36 37 37 37 14 14 14 38 38 38 39 39 39 16 16 40 40 41 41 21 21 21 42 42 42 43 43 43 20 20 20 42 42 42 43 43 43 19 19 19 44 44 44 45 45 45 19 19 19 46 46 46 47 47 47 20 20 20 48 48 48 49 49 49 3 3 3 54 54 54 55 55 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 11 11 11 12 12 12 23 23 23 25 25 25 23 23 23 26 26 26 9 9 9 9 9 9 15 15 15 15 10 10 10 10 10 10 15 15 15 15 18 18 18 18 24 24 24 24 24 24 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 9 13 29 10 30 31 4 21 50 26 54 55 3 21 50 25 56 57 10 11 27 10 11 27 2 7 2 7 9 12 28 9 12 28 2 6 2 6 5 17 5 17 22 51 52 22 51 52 7 12 28 7 12 28 7 12 28 1 13 29 1 13 29 1 13 29 1 30 31 1 30 31 1 30 31 14 32 33 14 32 33 14 32 33 16 36 37 16 36 37 16 36 37 17 38 39 17 38 39 17 38 39 18 40 41 18 40 41 18 40 41 5 8 5 8 5 8 22 44 45 22 44 45 22 44 45 23 46 47 23 46 47 23 46 47 24 48 49 24 48 49 24 48 49 3 4 50 3 4 50 3 4 50 8 51 52 8 51 52 8 51 52 4 56 57 4 56 57 4 56 13.1046 135.3139 -103.323 19.4968 139.4348 -98.9071 14.8524 -104.4454 131.9493 -32.8651 -153.5013 86.2805 10.0427 131.1028 -104.6833 -29.8192 -151.1721 88.6162 31.5645 149.7607 -81.6915 -177.8569 -59.6607 68.887 167.4251 -12.2444 15.1527 -164.5168 32.5525 148.3699 -81.6273 176.5308 -67.6517 62.3511 166.2736 -14.0497 20.0542 -160.2691 3.0382 -173.7282 179.4761 2.7098 68.6612 -52.2137 -168.7675 -107.7724 131.3527 14.7989 -37.4933 -165.8732 78.5309 -168.0959 63.5242 -52.0717 77.9759 -50.404 -165.9998 -158.3032 83.7177 -45.3835 -42.9 -160.8792 70.0196 71.6073 -46.3718 -175.473 -160.8791 84.4848 -44.3782 -47.6347 -162.2708 68.8662 68.0549 -46.5812 -175.4442 170.6903 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.27529999999973 AuxInfo=1/0/N:20,19,14,16,22,13,17,21,24,25,26,12,10,11,18,23,9,15,8,7,6,5,2,3,4,1/E:(10,11)(24,25)/CRV:15.3,18.3,22.1,23.1/rA:57SO1OOO1NNNCCCCCCC3CCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s7s9;s1s9;s1s10;s11;s13;s2s6s7;s14;s16;s5s8s17;;s19;s19;s20;s3s4s21;s8s22;s3;s4s25;s9;s10;s11;s12;s12;s13;s13;s6;s7;s14;s14;s16;s16;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s8;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2143037 0.1349482 0.1075917 -14.02006 -14.01286 -14.01246 -10.01776 -9.99465 -9.99070 -9.95395 -9.95280 -9.95236 -9.94916 -9.93867 -9.93331 -9.92598 -9.90952 -9.90634 -9.90350 -9.90220 -9.89079 -9.88953 -9.88767 -9.88510 -7.68132 -5.70472 -5.69965 -5.68976 -1.02389 -0.96958 -0.96333 -0.92851 -0.90137 -0.85195 -0.81525 -0.79344 -0.75296 -0.74460 -0.72287 -0.70967 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0.00055 0.00477 0.00457 -0.00499 0.00828 -0.00871 0.00444 0.00561 0.00789 -0.00312 0.00009 0.00884 0.01840 0.00064 0.00006 -0.00552 0.00650 -0.00034 -0.01140 -0.00178 0.00723 0.00224 -0.05408 0.03381 -0.00685 0.00779 0.00581 -0.02009 0.05592 0.02607 0.00883 -0.01196 -0.01252 0.00661 -0.03195 -0.00061 0.06123 0.05636 0.05918 -0.00754 -0.02515 -0.03580 0.00328 0.00677 0.00076 0.01988 -0.00449 0.01984 -0.00531 0.00438 -0.03304 -0.06190 -0.01044 -0.01959 0.01063 0.03559 0.00418 0.02806 -0.01000 0.02289 -0.00216 0.20310 -0.00057 0.03217 0.01588 0.08106 0.01231 -0.03062 -0.02852 -0.00465 -0.05747 0.08395 -0.05971 0.04804 -0.00451 -0.21911 0.05547 -0.41211 -0.35771 0.12279 0.05242 0.49294 -0.29292 0.03701 0.37099 -0.08235 -0.38137 -0.10547 0.28650 0.04122 -0.08050 0.54272 0.26254 0.34499 -0.01733 -0.19407 -0.10903 -0.43617 0.47490 -0.26203 -0.48188 0.49310 0.18340 0.10947 0.02906 0.05756 0.15758 0.82793 -0.12908 -0.03987 -0.77628 0.19767 0.33533 0.57252 0.12136 0.12817 0.05701 -0.25930 0.45169 -0.24032 0.12956 0.14925 0.03561 0.29950 0.17113 -0.24550 -0.28950 0.37505 -0.29407 -0.32634 -0.17976 -0.66172 0.02733 0.13629 -0.03806 0.02029 -0.22555 0.08905 -0.67699 0.01094 0.20588 0.15719 0.13092 0.13449 -0.19371 -0.20951 0.05375 -0.09865 -0.07903 -0.50878 0.00466 -0.15336 -0.14688 -0.37158 -0.34885 -0.13855 -0.16922 -0.39679 -0.39730 0.01660 -0.21642 -0.04113 -0.26414 -0.00265 0.04294 -0.39053 0.21189 0.02590 -0.05076 0.08845 0.51939 -0.27974 0.03892 0.88711 -0.15956 0.38493 -0.40165 -0.24311 -0.03249 -0.15155 0.16887 0.26630 0.14994 -0.31323 0.21731 0.02791 0.05182 0.27215 0.23005 -0.08001 -0.04659 0.31857 -0.52129 0.10965 -0.04073 0.00645 0.22921 -0.28174 0.44709 -0.34137 0.23984 -0.03786 0.16652 0.00550 -0.71500 -0.06719 0.37761 -0.17936 0.42734 0.20870 -0.25953 0.16476 0.51476 -0.35773 -0.76508 -0.85029 1.24497 -0.36458 0.02921 0.60595 -0.04656 -0.98548 -0.25177 0.45415 -0.06473 0.11736 1.33917 -0.58175 0.81193 -1.03140 0.82863 0.90116 0.57626 0.04337 0.10054 0.23612 -0.61938 0.03827 -0.36806 0.22475 -0.28730 0.73052 -0.03925 0.06019 1.09766 0.75853 0.38540 0.41566 0.36715 -0.49498 0.08664 -1.07016 0.16842 0.39346 -0.20080 -0.11163 0.04154 -0.22869 -0.03364 -0.15677 -0.03633 -0.16253 0.35447 0.03189 -0.29781 0.00615 -0.03488 -0.01676 -0.03741 0.01876 -0.05333 0.08731 -0.17267 0.02348 0.05416 -0.00440 0.07047 0.10770 0.04391 -0.01322 -0.02015 -0.00326 -0.00268 0.00330 -0.00726 0.00521 0.01326 0.00008 0.00361 -0.00744 0.00235 0.01836 0.03850 -0.00097 -0.00890 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 -1.7636 -0.2518 5.3903 5.6771 -152.6449 -159.1233 -189.3187 9.4249 20.3164 3.2078 14.3841 7.9056 -22.2897 9.4249 20.3164 3.2078 -133.2314 94.5266 6.7260 45.9288 -23.4238 34.7009 21.4339 32.4818 -59.4967 2.3999 -7629.5806 -4529.2507 -2266.3325 24.0114 407.4528 -41.0343 197.9716 66.9016 139.9355 -2020.1001 -1681.6692 -1128.7751 32.5690 135.0674 1.1961 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.27529999999973 AuxInfo=1/0/N:20,19,14,16,22,13,17,21,24,25,26,12,10,11,18,23,9,15,8,7,6,5,2,3,4,1/E:(10,11)(24,25)/CRV:15.3,18.3,22.1,23.1/rA:57SO1OOO1NNNCCCCCCC3CCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s7s9;s1s9;s1s10;s11;s13;s2s6s7;s14;s16;s5s8s17;;s19;s19;s20;s3s4s21;s8s22;s3;s4s25;s9;s10;s11;s12;s12;s13;s13;s6;s7;s14;s14;s16;s16;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s8;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1889128 0.1492615 0.1224726 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 322 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 24753 NPrTT= 122903 LenC2= 21718 LenP2D= 65320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 1.57D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 317 320 320 320 320 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1565.54000526733 -1565.48500942355 0.054995843772 -1565.92490938698 -0.439899963428 -1565.73506729541 0.189842091573 -1566.06980775529 -0.334740459885 -1566.11936631327 -0.049558557978 -1566.12005741940 -0.000691106124 -1566.12022635699 -0.000168937591 -1566.12024602475 -0.000019667757 -1566.12053747535 -0.000291450602 -1566.12053897629 -0.000001500940 -1566.12053545246 0.000003523827 -1566.12054533903 -0.000009886566 -1566.12054547727 -0.000000138243 -1566.12054548121 -0.000000003936 -1566.12054548174 -0.000000000535 -1566.12054548178 -0.000000000039 -1566.12054548170 0.000000000083 -1566.12054548 18 1.561314574994e+03 -9.215079747594e+03 3.316052403871e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349324 IEndB= 349324 NGot= 939524096 MDV= 939300643 LenX= 939300643 LenY= 939191302 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. -6.93870044e-01 -9.90751388e-02 2.12071015e+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 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007191740 -0.022673858 0.040148417 0.004324873 0.019867463 -0.041200097 -0.012228751 0.020868987 0.012099075 0.018933110 -0.013250139 -0.012162258 0.005894631 -0.001180363 -0.053455734 -0.005195940 -0.005616338 -0.031606930 0.006032378 0.023094470 -0.013190899 0.007262939 -0.005230780 -0.002739459 0.013429392 -0.001500851 0.003816396 -0.015245006 -0.004049418 -0.002068479 0.011368172 0.008051798 -0.001568450 -0.014301788 0.003431494 -0.005689238 0.001765190 -0.002615798 0.001686258 0.003347310 0.000774232 0.009460792 -0.005121636 -0.013314030 0.028016751 0.000598445 -0.005375307 -0.001245584 0.007531116 -0.004696642 0.000260024 -0.006089741 0.003419455 0.054519434 -0.001748954 0.000860325 0.001098345 -0.004690795 0.001599717 -0.006391908 0.009426154 -0.002586676 0.000231097 -0.002564740 0.000127602 0.003830140 0.035888323 0.029209281 -0.004797003 -0.001081972 0.009060934 -0.006066301 -0.014951412 -0.019952178 0.018109555 -0.023625841 -0.013513097 -0.010832396 -0.009772614 0.000026910 0.014566133 0.008508060 -0.011578984 0.009769500 0.001925527 -0.002880224 -0.004589635 -0.002375322 -0.006310868 0.002319752 -0.001936812 0.006461333 -0.000640154 0.002829488 -0.004097144 0.005331224 -0.005323442 0.003347487 0.003042474 -0.000363328 0.003456538 -0.003021356 0.002807391 0.000919241 -0.005471882 -0.002541361 0.006157520 -0.007256870 0.003763394 -0.004399143 -0.004948289 0.001872806 -0.004589158 0.005579220 -0.004292484 0.004989811 0.005187249 0.005852946 0.002119039 0.005138746 0.001852271 -0.002912144 -0.003339442 -0.002108702 -0.004478460 -0.004908297 -0.000842131 0.005830886 -0.005825381 0.002670139 -0.006506330 0.005058094 0.001178029 0.006989813 0.006067920 -0.001579192 0.006878703 0.002804663 -0.002379637 -0.006655943 0.004362748 0.000833051 -0.004234514 -0.005097257 -0.002177725 0.005275801 -0.004753856 -0.003070367 0.009670375 -0.003453310 0.004714503 -0.000963956 -0.004247618 -0.000509990 0.008676998 0.002134328 0.000567150 -0.003172617 0.003568718 -0.005125805 0.002617837 0.003238051 0.002058336 -0.011523920 0.004228268 0.002700735 -0.005831252 -0.002847298 -0.011498634 0.001906081 -0.002257989 0.054519434 0.011424054 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1566.16457167505 -1566.16460899710 -0.000037322046 -1566.16460865804 0.000000339061 -1566.16460921011 -0.000000552074 -1566.16460924090 -0.000000030791 -1566.16460926192 -0.000000021018 -1566.16460926267 -0.000000000746 -1566.16460926275 -0.000000000087 -1566.16460926276 -0.000000000005 -1566.16460926 9 1.559351649451e+03 -9.224198842068e+03 3.322622430604e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349324 IEndB= 349324 NGot= 939524096 MDV= 939300643 LenX= 939300643 LenY= 939191302 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.073226 -18.772388 -18.770263 -18.741032 -18.711654 -14.039387 -14.005486 -13.996370 -10.010435 -10.002316 -9.992957 -9.952823 -9.948753 -9.946102 -9.941035 -9.939948 -9.937261 -9.925334 -9.919588 -9.912140 -9.901292 -9.895544 -9.894624 -9.893727 -9.891477 -9.891304 -7.673336 -5.696685 -5.692469 -5.682273 -0.980698 -0.954027 -0.939864 -0.894462 -0.870077 -0.852499 -0.790678 -0.762426 -0.738572 -0.733351 -0.711692 -0.696828 -0.675950 -0.647473 -0.635225 -0.626856 -0.590369 -0.571837 -0.567340 -0.553616 -0.546024 -0.535476 -0.531198 -0.524879 -0.516227 -0.510203 -0.466801 -0.459846 -0.455939 -0.451922 -0.444506 -0.441816 -0.429960 -0.424296 -0.413809 -0.409994 -0.406555 -0.396318 -0.389982 -0.386928 -0.384072 -0.372655 -0.372253 -0.368473 -0.361504 -0.358597 -0.349338 -0.348211 -0.344904 -0.339519 -0.331311 -0.327692 -0.325129 -0.316735 -0.313277 -0.309618 -0.307307 -0.298630 -0.295440 -0.293226 -0.291490 -0.287967 -0.285431 -0.281260 -0.274205 -0.268121 -0.228221 -0.221105 -0.210208 -0.206536 -0.203055 -0.193565 -0.191571 -0.187957 -0.036932 -0.018129 0.005174 0.018374 0.033924 0.038155 0.051125 0.057674 0.076533 0.078663 0.082829 0.089157 0.091169 0.094201 0.096930 0.100942 0.105924 0.112110 0.117739 0.119581 0.124041 0.125178 0.129759 0.135922 0.138795 0.142322 0.143477 0.150654 0.153555 0.154927 0.158341 0.163579 0.164858 0.167336 0.169302 0.172641 0.175029 0.178060 0.182271 0.185387 0.188967 0.189920 0.192990 0.197513 0.199279 0.205592 0.209175 0.218329 0.221353 0.227632 0.227860 0.232752 0.240284 0.246964 0.250958 0.259061 0.261332 0.263265 0.266042 0.272625 0.278674 0.282575 0.285746 0.288625 0.299254 0.305075 0.308996 0.312686 0.320546 0.323667 0.327961 0.332093 0.332392 0.341828 0.342735 0.346136 0.350682 0.355912 0.364960 0.368147 0.369778 0.372188 0.378513 0.382121 0.384704 0.391188 0.402523 0.408875 0.411949 0.424675 0.428483 0.436682 0.438018 0.442719 0.449117 0.454400 0.459788 0.464835 0.467832 0.473402 0.479756 0.482570 0.494430 0.499944 0.505416 0.514060 0.523185 0.534229 0.546810 0.550839 0.563551 0.582236 0.588112 0.593621 0.607678 0.614951 0.630340 0.641163 0.656390 0.669123 0.682935 0.693232 0.718511 0.733509 0.735476 0.768172 0.776613 0.792301 0.795803 0.810184 0.819812 0.824613 0.839579 0.844561 0.849659 0.863129 0.871837 0.881998 0.889279 0.891953 0.904454 0.922982 0.930977 0.938532 0.941530 0.946399 0.956084 0.966277 0.974161 0.982093 0.990501 1.001876 1.011460 1.017089 1.031258 1.036802 1.042369 1.051886 1.059154 1.068918 1.074469 1.087278 1.101246 1.104432 1.115487 1.129460 1.133392 1.146703 1.150277 1.164072 1.174662 1.180195 1.194141 1.203512 1.224044 1.245176 1.247885 1.256119 1.264727 1.286314 1.296283 1.336796 1.353726 1.380980 1.388461 1.407420 1.415420 1.458753 1.487759 1.501739 1.519040 1.584851 1.660203 1.694712 1.750585 1.824208 5.165723 5.203576 5.249468 7.446711 22.410610 22.430849 22.442248 22.490209 22.497039 22.534337 22.540909 22.578805 22.585718 22.589574 22.621051 22.638626 22.646875 22.658602 22.673957 22.677898 22.686686 22.697546 31.468954 31.502980 31.551994 41.510483 41.557316 41.568692 41.579128 191.686362 121.096353 29.117837 29.117673 29.117041 29.117877 22.045791 22.046231 22.045409 15.957924 15.958929 15.960708 15.958441 15.958293 15.957806 15.957275 15.959135 15.958255 15.956562 15.956456 15.958551 15.957433 15.956142 15.958203 15.957424 15.957224 15.957710 18.394016 17.454949 17.460430 17.474125 2.259595 2.436522 2.257310 2.785143 2.098124 2.120904 1.978269 1.569003 1.403559 1.406048 1.485094 1.477790 1.535858 1.535190 1.993417 1.628175 1.648823 1.621316 1.635588 1.532902 1.579880 1.357051 1.412034 1.487055 1.329273 1.723960 1.211367 1.295607 1.237520 1.356258 1.269537 1.178764 1.499770 1.176109 1.194817 1.283589 1.197034 1.143003 1.249204 1.284176 1.350877 1.279115 1.452844 1.427969 1.279790 1.346093 1.554886 1.380750 1.452091 1.951672 1.618526 1.490483 1.492028 1.287414 1.382009 1.375444 1.463023 1.360247 1.235454 1.586549 1.517698 1.415412 1.272193 1.471555 2.027471 1.840737 1.964728 2.230518 2.301593 2.215429 2.096811 1.974899 2.008472 1.966204 2.096739 1.966769 2.111508 2.211113 1.234449 1.846498 1.821629 1.257198 1.404560 1.321344 1.122165 1.075742 1.314251 1.160090 1.315240 1.362591 1.426373 1.392351 1.385005 1.346142 1.315988 1.362857 1.355817 1.398450 1.344287 1.433934 1.405805 1.405114 1.390711 1.448965 1.472192 1.496370 1.554954 1.532149 1.608096 1.273578 1.391093 1.434628 1.587866 1.328464 1.538258 1.561937 1.367816 1.445173 1.400084 1.462288 1.568921 1.448698 1.473043 1.541896 1.460249 1.389994 1.593803 1.447067 1.448943 1.667483 1.485278 1.516604 1.362803 1.604234 1.408144 1.318735 1.768836 1.560478 1.711914 1.352983 1.807292 1.883690 1.935806 1.832608 1.858587 2.027171 2.003098 1.868509 1.568998 1.854456 1.856462 2.125370 1.866732 2.062167 1.807299 1.660706 2.045473 1.808645 2.186762 2.149119 2.193736 2.048243 2.422747 2.181649 1.956487 2.047060 2.149136 1.796242 2.111639 2.179786 2.189976 2.112187 2.242179 2.568844 2.231280 2.544530 2.261150 2.511301 2.276578 2.346885 2.867367 1.923060 2.126602 1.862418 2.090962 2.018344 1.860104 1.988874 1.704051 2.179171 2.132702 2.024263 2.586350 2.509025 2.270835 2.301307 2.249419 2.426142 2.405943 2.338464 2.478093 2.700468 2.561360 2.593367 2.732388 2.578527 2.765342 2.740532 2.833426 2.752659 2.816815 2.854522 2.790834 2.812777 2.924292 2.779459 2.938176 2.941220 2.862373 2.917926 2.993600 2.897901 2.900604 3.024718 2.965925 2.915526 2.917395 2.946493 2.873395 3.035919 2.934352 2.729175 2.958446 2.796783 2.762045 2.779852 2.703461 2.716406 2.774584 2.772065 2.736059 2.690384 2.760776 2.804646 2.754567 2.771936 2.717349 2.782930 2.847980 2.821732 2.827958 2.973210 2.838985 2.962255 3.002548 2.967038 2.881478 2.949502 2.983588 3.051956 3.065526 3.407874 3.408039 3.416948 3.091041 3.413473 5.147554 5.099653 5.175030 5.135144 13.888382 13.838063 13.865643 29.726524 57.405343 57.399635 57.403405 57.413756 57.416595 57.410134 57.412878 57.409486 57.387970 57.396361 57.395344 57.397373 57.385416 57.380014 57.380658 57.382983 57.380656 57.380371 80.073704 80.072485 80.073921 105.844665 105.847665 105.845653 105.844342 495.217023 1.559351649451D+03 PT36024.300S Tue Jul 4 14:59:51 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 0.74103 1.22737 0.97741 1.00848 1.06934 0.85747 1.78780 1.80965 1.79916 0.21277 0.20924 0.21113 0.56217 0.84314 0.70602 0.28532 0.83874 0.61089 1.13244 0.85926 0.97213 0.82439 1.27896 1.07138 1.06152 0.42640 0.34947 0.24018 1.13233 0.85936 0.94567 0.89546 1.17576 1.09902 1.16735 0.32928 0.26916 0.36146 1.13235 0.85934 0.94567 0.90641 1.10132 1.10616 1.23093 0.28311 0.27047 0.40677 1.13245 0.85924 0.97126 0.83665 1.07583 1.25707 1.07473 0.38030 0.42680 0.21131 1.15909 0.83119 0.81462 0.73531 0.97771 1.19240 0.96054 0.21007 0.47240 0.10918 1.15909 0.83122 0.81464 0.72904 0.97121 1.13433 1.02558 0.19544 0.34252 0.22492 1.15913 0.83118 0.82519 0.68355 1.14545 1.00303 0.97878 0.42903 0.14235 0.13690 1.17426 0.81399 0.73310 0.51070 0.86963 0.92386 0.84577 0.06878 0.07406 -0.01098 1.17426 0.81403 0.73169 0.52777 0.88332 0.91061 0.84594 0.09814 0.07665 0.00144 1.17432 0.81397 0.71008 0.76192 0.85013 0.90670 0.87151 0.09504 0.25340 0.17100 1.17424 0.81411 0.71432 0.80709 0.89522 0.95006 0.84136 0.14076 0.31789 0.12449 1.17425 0.81414 0.72380 0.61275 0.87782 0.91342 0.89113 0.04484 0.17427 0.13709 1.17423 0.81419 0.72406 0.61431 0.88024 0.91646 0.89164 0.05882 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6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 0.74107 1.22731 0.97829 1.00806 1.07208 0.87646 1.78948 1.80929 1.79540 0.21302 0.20972 0.21203 0.57516 0.83228 0.65227 0.41484 0.89313 0.57407 1.13250 0.85922 0.97294 0.84175 1.22080 1.07077 1.09412 0.39622 0.37980 0.29119 1.13245 0.85929 0.95088 0.91211 1.26681 1.09214 1.03516 0.42673 0.34971 0.24529 1.13244 0.85931 0.94649 0.92631 1.21791 0.97645 1.20009 0.41174 0.22377 0.41027 1.13244 0.85929 0.96073 0.87392 1.05577 1.21969 1.12545 0.40030 0.38751 0.29562 1.15918 0.83108 0.81940 0.77062 1.00236 1.17252 0.92579 0.21306 0.47563 0.10824 1.15922 0.83111 0.82443 0.74432 0.98497 1.13890 0.96921 0.21252 0.38497 0.15619 1.15920 0.83113 0.82901 0.70057 1.14201 0.96678 0.99284 0.46483 0.08995 0.17948 1.17435 0.81401 0.72927 0.54777 0.81360 0.92016 0.86032 0.05470 0.08972 -0.01540 1.17436 0.81407 0.73015 0.54902 0.88692 0.90679 0.79999 0.06425 0.10171 0.01614 1.17447 0.81397 0.71545 0.75843 0.77142 0.90684 0.87910 0.14734 0.23367 0.10199 1.17436 0.81412 0.71736 0.81401 0.90025 0.95328 0.77695 0.13781 0.31135 0.11631 1.17430 0.81417 0.72391 0.63841 0.86212 0.91308 0.88078 0.06257 0.17780 0.13156 1.17427 0.81422 0.72076 0.64108 0.85503 0.87536 0.93481 0.07764 0.12823 0.16664 1.17453 0.81427 0.78880 0.17637 0.83017 0.78473 0.86420 0.18198 0.15498 0.11309 1.17433 0.81422 0.72555 0.63374 0.86320 0.88201 0.89652 0.08990 0.13036 0.18511 1.17426 0.81418 0.72360 0.67239 0.89027 0.92535 0.86051 0.15289 0.21786 0.10954 1.17457 0.81409 0.79196 0.25967 0.73572 0.84526 0.88939 0.13267 0.03033 0.04958 1.17428 0.81421 0.72175 0.63446 0.85634 0.92845 0.87552 0.06036 0.17237 0.11662 1.17430 0.81423 0.72344 0.61593 0.86274 0.90591 0.88463 0.06322 0.18592 0.13579 1.17429 0.81414 0.72946 0.60586 0.86034 0.91749 0.89194 0.05201 0.20135 0.14495 1.17428 0.81420 0.72347 0.63014 0.83784 0.93757 0.88741 0.03382 0.21617 0.13209 1.17466 0.81389 0.76708 0.53828 0.90690 0.72774 0.81534 0.10919 0.03945 0.10583 1.17434 0.81424 0.73295 0.63454 0.90562 0.89890 0.82057 0.11791 0.17954 0.12610 1.17443 0.81417 0.74910 0.60907 0.97227 0.73058 0.88334 0.23129 0.05745 0.10895 1.17443 0.81418 0.75047 0.60925 0.86888 0.92689 0.79104 0.14144 0.14389 0.07895 0.51062 0.23135 0.51277 0.23442 0.51251 0.20404 0.51160 0.23142 0.50713 0.19706 0.51377 0.26624 0.51141 0.28390 0.46919 0.14686 0.49376 0.20561 0.51232 0.24043 0.51468 0.27050 0.51490 0.26222 0.51367 0.29112 0.51392 0.28046 0.50816 0.25162 0.51243 0.26812 0.51321 0.28681 0.51443 0.30073 0.51412 0.29222 0.51075 0.27617 0.51155 0.29130 0.51109 0.23727 0.51219 0.27346 0.51829 0.25732 0.50985 0.23096 0.51554 0.27898 0.49737 0.19732 0.51358 0.25507 0.51464 0.27944 0.50832 0.23847 0.51464 0.27620 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 S O O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.126050 -0.259315 -0.270556 -0.304784 -0.310726 -0.477880 -0.405836 -0.355798 0.011499 -0.043395 -0.502684 -0.715793 -0.378690 -0.388020 0.116876 -0.394941 -0.540857 0.276759 -0.354354 -0.366101 -0.391837 -0.386993 0.001639 -0.404693 -0.330638 -0.299410 0.258029 0.252810 0.283442 0.256973 0.295814 0.219982 0.204690 0.383952 0.300638 0.247250 0.214823 0.222881 0.195204 0.205622 0.240217 0.219455 0.199982 0.184834 0.193662 0.213084 0.197144 0.251634 0.214345 0.224387 0.259190 0.205480 0.305310 0.231349 0.205918 0.253215 0.209160 0.00000 2.96335851e-01 8.32379807e-01 2.22953882e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7532 2.1157 5.6669 6.0957 -151.7526 -160.6713 -177.1179 17.3555 20.6790 -2.7918 11.4280 2.5093 -13.9374 17.3555 20.6790 -2.7918 40.4093 100.5670 74.3175 68.1759 32.6154 25.5451 -33.3204 23.7745 -52.5239 -15.6861 -5810.0401 -4549.9061 -3304.6810 90.7637 473.8733 -80.7403 -221.8430 509.8232 -248.0987 -1786.4694 -1412.0090 -1242.6926 -99.3814 293.5079 48.9212 0 -1566.1646093 5.232E-9 1.957E-5 8.4964636,1.8656163,-10.3620799,12.903353,15.374348,-2.0756491 C01 [X(C18H31N3O4S1)] 0.2963359 0.8323798 2.2295388 @ 0.000030006 0.000018079 -0.000012005 -0.000016984 -0.000006732 0.000002129 -0.000009181 -0.000006036 -0.000033738 -0.000040776 -0.000033235 -0.000010056 -0.000009006 -0.000014643 0.000028055 0.000000603 -0.000006571 0.000014832 -0.000065847 0.000044231 -0.000011361 -0.000032400 0.000013442 0.000034596 0.000009988 -0.000016805 -0.000016180 0.000019673 -0.000053792 0.000046370 -0.000025641 0.000028292 -0.000004114 -0.000023121 0.000011329 0.000005141 -0.000038003 0.000005835 -0.000030432 0.000028309 -0.000020437 0.000015018 0.000049889 0.000009438 0.000014287 0.000032753 0.000037097 0.000000222 -0.000064941 -0.000001310 0.000001041 0.000074056 0.000013593 -0.000038318 -0.000011037 0.000000348 0.000010543 -0.000021389 0.000004918 0.000012085 0.000007187 0.000014519 0.000017102 0.000033455 -0.000019128 -0.000012130 -0.000011550 0.000035123 0.000063315 -0.000027995 -0.000021125 0.000000129 0.000034713 0.000003666 -0.000025901 0.000034242 0.000015540 0.000022903 0.000000838 -0.000014808 -0.000009100 -0.000003316 0.000009820 -0.000013395 0.000005956 -0.000003983 0.000003085 0.000008126 -0.000000976 0.000007229 -0.000008091 0.000005285 0.000020288 0.000011652 -0.000009474 0.000008473 0.000009260 -0.000005587 0.000000805 -0.000002785 0.000002866 -0.000007328 0.000006955 -0.000022475 -0.000008431 -0.000007342 -0.000004935 -0.000019506 -0.000009292 0.000012075 -0.000000429 0.000003664 -0.000009282 0.000002862 0.000006365 -0.000007425 -0.000004854 -0.000002675 0.000004144 -0.000001036 0.000007853 0.000007276 -0.000024639 0.000008714 -0.000003336 0.000005737 -0.000000628 0.000003505 -0.000006231 -0.000002476 0.000002916 -0.000010831 -0.000004066 -0.000002290 0.000000849 -0.000001368 -0.000008778 0.000004752 0.000007076 -0.000005046 -0.000011409 0.000003961 0.000006600 0.000000267 -0.000006817 0.000012192 0.000003315 0.000016265 -0.000003123 -0.000005458 -0.000005714 -0.000008426 -0.000013963 0.000001818 -0.000006341 -0.000008194 0.000005052 -0.000000185 -0.000001465 -0.000000493 0.000005024 -0.000000611 -0.000008680 0.000012015 0.000016340 -0.000000133 -0.000008387 -0.000027110 0.000003315 -0.000014496 0.000006458 354.27529999999973 AuxInfo=1/0/N:20,19,14,16,22,13,17,21,24,25,26,12,10,11,18,23,9,15,8,7,6,5,2,3,4,1/E:(10,11)(24,25)/CRV:15.3,18.3,22.1,23.1/rA:57SO1OOO1NNNCCCCCCC3CCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s7s9;s1s9;s1s10;s11;s13;s2s6s7;s14;s16;s5s8s17;;s19;s19;s20;s3s4s21;s8s22;s3;s4s25;s9;s10;s11;s12;s12;s13;s13;s6;s7;s14;s14;s16;s16;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s8;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000130288 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C18H31N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.27529999999973 0 1 AuxInfo=1/0/N:20,19,14,16,22,13,17,21,24,25,26,12,10,11,18,23,9,15,8,7,6,5,2,3,4,1/E:(10,11)(24,25)/CRV:15.3,18.3,22.1,23.1/rA:57SO1OOO1NNNCCCCCCC3CCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s7s9;s1s9;s1s10;s11;s13;s2s6s7;s14;s16;s5s8s17;;s19;s19;s20;s3s4s21;s8s22;s3;s4s25;s9;s10;s11;s12;s12;s13;s13;s6;s7;s14;s14;s16;s16;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s8;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11905.inp" -scrdir="/scratch/" chk=000130288-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 000130288 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 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000246 0.000068 0.065057 0.022864 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.192915e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2776.0600919658 330 760 330 104 104 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 57 57 57 1.00e+00 60 F C18H31N3O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.27529999999973 AuxInfo=1/0/N:20,19,14,16,22,13,17,21,24,25,26,12,10,11,18,23,9,15,8,7,6,5,2,3,4,1/E:(10,11)(24,25)/CRV:15.3,18.3,22.1,23.1/rA:57SO1OOO1NNNCCCCCCC3CCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s7s9;s1s9;s1s10;s11;s13;s2s6s7;s14;s16;s5s8s17;;s19;s19;s20;s3s4s21;s8s22;s3;s4s25;s9;s10;s11;s12;s12;s13;s13;s6;s7;s14;s14;s16;s16;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s8;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1889128 0.1492615 0.1224726 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= 24753 NPrTT= 122903 LenC2= 21718 LenP2D= 65320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 1.57D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 322 322 322 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1565.61510002927 -1565.39277286102 0.222327168245 -1565.92179806976 -0.529025208734 -1565.80641249389 0.115385575868 -1566.10662752582 -0.300215031927 -1566.16148909295 -0.054861567130 -1566.16406138959 -0.002572296647 -1566.16448542814 -0.000424038548 -1566.16456200466 -0.000076576518 -1566.16456641525 -0.000004410587 -1566.16456603570 0.000000379543 -1566.16457063070 -0.000004594998 -1566.16457004331 0.000000587395 -1566.16457082290 -0.000000779594 -1566.16457083171 -0.000000008812 -1566.16457083296 -0.000000001250 -1566.16457083318 -0.000000000218 -1566.16457083311 0.000000000075 -1566.16457083 18 1.559351849070e+03 -9.224198580009e+03 3.322622068141e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349876 IEndB= 349876 NGot= 939524096 MDV= 939300091 LenX= 939300091 LenY= 939190750 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523192 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= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.35D-14 1.00D-09 XBig12= 2.75D+02 6.62D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.35D-14 1.00D-09 XBig12= 7.41D+01 2.39D+00. 171 vectors produced by pass 2 Test12= 2.35D-14 1.00D-09 XBig12= 2.52D-01 4.41D-02. 171 vectors produced by pass 3 Test12= 2.35D-14 1.00D-09 XBig12= 9.27D-05 5.50D-04. 94 vectors produced by pass 4 Test12= 2.35D-14 1.00D-09 XBig12= 9.08D-09 7.02D-06. 7 vectors produced by pass 5 Test12= 2.35D-14 1.00D-09 XBig12= 6.95D-13 6.50D-08. 2 vectors produced by pass 6 Test12= 2.35D-14 1.00D-09 XBig12= 6.91D-16 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 787 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.885 17.592 215.518 -9.907 -2.140 238.928 403.620 23.821 365.123 -26.547 -0.925 425.119 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13815.700S Tue Jul 4 15:57:51 2017 -88.07323 -18.77240 -18.77027 -18.74103 -18.71165 -14.03938 -14.00548 -13.99636 -10.01043 -10.00231 -9.99296 -9.95283 -9.94876 -9.94611 -9.94104 -9.93995 -9.93727 -9.92534 -9.91958 -9.91214 -9.90129 -9.89554 -9.89463 -9.89372 -9.89148 -9.89130 -7.67334 -5.69669 -5.69248 -5.68228 -0.98071 -0.95403 -0.93986 -0.89446 -0.87007 -0.85250 -0.79068 -0.76243 -0.73857 -0.73335 -0.71169 -0.69683 -0.67595 -0.64747 -0.63523 -0.62686 -0.59037 -0.57184 -0.56734 -0.55362 -0.54602 -0.53548 -0.53120 -0.52488 -0.51623 -0.51021 -0.46680 -0.45984 -0.45595 -0.45192 -0.44451 -0.44182 -0.42996 -0.42430 -0.41381 -0.40999 -0.40656 -0.39632 -0.38998 -0.38693 -0.38407 -0.37265 -0.37226 -0.36847 -0.36151 -0.35860 -0.34934 -0.34821 -0.34491 -0.33952 -0.33131 -0.32769 -0.32513 -0.31674 -0.31328 -0.30962 -0.30731 -0.29863 -0.29544 -0.29323 -0.29149 -0.28797 -0.28543 -0.28126 -0.27421 -0.26812 -0.22822 -0.22111 -0.21021 -0.20654 -0.20305 -0.19356 -0.19157 -0.18796 -0.03693 -0.01814 0.00516 0.01838 0.03392 0.03816 0.05112 0.05770 0.07653 0.07867 0.08282 0.08916 0.09117 0.09420 0.09693 0.10094 0.10592 0.11211 0.11773 0.11958 0.12404 0.12517 0.12976 0.13593 0.13879 0.14232 0.14348 0.15065 0.15355 0.15492 0.15834 0.16358 0.16485 0.16734 0.16930 0.17265 0.17502 0.17806 0.18227 0.18538 0.18897 0.18992 0.19299 0.19751 0.19927 0.20559 0.20918 0.21832 0.22135 0.22762 0.22785 0.23275 0.24028 0.24697 0.25095 0.25906 0.26132 0.26326 0.26607 0.27262 0.27870 0.28257 0.28573 0.28863 0.29924 0.30508 0.30900 0.31268 0.32054 0.32366 0.32795 0.33208 0.33239 0.34182 0.34274 0.34615 0.35069 0.35593 0.36496 0.36814 0.36976 0.37217 0.37852 0.38214 0.38471 0.39120 0.40252 0.40887 0.41196 0.42468 0.42848 0.43670 0.43802 0.44272 0.44912 0.45440 0.45978 0.46483 0.46783 0.47340 0.47975 0.48257 0.49442 0.49993 0.50541 0.51406 0.52319 0.53423 0.54682 0.55086 0.56354 0.58223 0.58812 0.59360 0.60765 0.61495 0.63034 0.64117 0.65638 0.66911 0.68293 0.69325 0.71850 0.73352 0.73548 0.76819 0.77662 0.79230 0.79580 0.81019 0.81982 0.82460 0.83958 0.84458 0.84967 0.86312 0.87183 0.88200 0.88928 0.89195 0.90444 0.92299 0.93097 0.93852 0.94155 0.94639 0.95609 0.96628 0.97416 0.98209 0.99050 1.00186 1.01145 1.01709 1.03125 1.03680 1.04237 1.05189 1.05914 1.06892 1.07447 1.08728 1.10125 1.10444 1.11549 1.12946 1.13339 1.14670 1.15028 1.16406 1.17465 1.18020 1.19414 1.20350 1.22404 1.24517 1.24789 1.25612 1.26473 1.28632 1.29627 1.33679 1.35372 1.38099 1.38847 1.40741 1.41543 1.45876 1.48778 1.50173 1.51903 1.58485 1.66021 1.69472 1.75057 1.82420 5.16571 5.20358 5.24947 7.44670 22.41061 22.43085 22.44224 22.49020 22.49704 22.53433 22.54091 22.57880 22.58571 22.58957 22.62105 22.63862 22.64687 22.65860 22.67395 22.67790 22.68669 22.69754 31.46896 31.50298 31.55201 41.51048 41.55731 41.56869 41.57913 191.68636 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 S O O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.126061 -0.259313 -0.270527 -0.304756 -0.310719 -0.477922 -0.405781 -0.355800 0.011607 -0.043394 -0.502875 -0.715787 -0.378674 -0.387551 0.116865 -0.395288 -0.540688 0.276786 -0.354362 -0.366073 -0.391749 -0.387107 0.001515 -0.404667 -0.330804 -0.299290 0.258004 0.252800 0.283493 0.256970 0.295799 0.219960 0.204682 0.383947 0.300625 0.247102 0.214756 0.222931 0.195240 0.205573 0.240177 0.219465 0.199993 0.184829 0.193681 0.213077 0.197127 0.251657 0.214366 0.224397 0.259177 0.205486 0.305301 0.231376 0.205981 0.253192 0.209127 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O O O N N N C C C C C C C C C C C C C C C C C C 0.126061 -0.259313 -0.270527 -0.304756 -0.310719 -0.093975 -0.105156 -0.050499 0.269611 0.209406 -0.219382 -0.163018 0.045969 0.074307 0.116865 0.022884 -0.094937 0.276786 0.065096 0.012437 0.018455 0.078916 0.225911 0.059997 0.106553 0.163029 0.00000 -1.02496211e-01 1.47284707e+00 1.88995269e+00 2.55884795e+02 1.75922043e+01 2.15518436e+02 -9.90705310e+00 -2.13986074e+00 2.38927702e+02 -6.8479 -4.7643 -0.0012 -0.0009 0.0012 5.0895 16.7281 18.6342 28.8580 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9538 18.2851 28.7607 37.2539 51.2748 61.6069 65.7867 67.6326 83.5019 93.4499 100.7449 113.8345 123.7660 128.2543 135.5919 152.8391 168.9177 189.6282 211.1965 214.0456 234.7454 247.7993 263.9464 265.8476 284.3115 303.6455 328.3943 331.3794 367.1633 380.9328 416.4094 435.5221 472.7930 485.7290 494.1778 496.1778 514.3311 534.3004 555.6276 600.4189 610.2927 612.6145 651.9781 670.9028 694.7406 704.7258 710.0893 714.4169 724.1828 739.2648 749.4857 790.3881 798.5023 816.8855 841.8385 849.4238 856.6353 870.2404 886.0953 893.3507 906.6081 931.1524 943.6352 961.0200 975.1754 976.0589 979.7468 998.1999 1002.6368 1012.8752 1035.7997 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