Gaussian 09 GINC-KIMIK2026 CBGUSER 000090931 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 340.24369999999976 0 1 AuxInfo=1/0/N:27,20,17,16,11,12,19,21,14,18,10,22,25,26,15,24,6,5,8,13,23,9,7,4,2,1,3/CRV:7.3,9.3,12.3,14.3,15.3,16.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:55O1O1OO1CCCC3CCCCC3C3C3CCCC3CCC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s7;s6;s5;s7;s8s10;s9;s11s15;s7;s9;s12s13;s9;s18;s15;s1s13;s2s21s22;s3s23;s3s4;s26;s5;s6;s10;s10;s11;s11;s12;s12;s14;s16;s16;s17;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27260.inp" -scrdir="/scratch/" chk=000090931.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 000090931 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 17 18 18 18 19 20 20 20 21 21 21 22 22 23 25 25 26 27 27 27 23 24 25 26 26 6 7 12 28 8 11 29 10 13 17 9 14 15 18 20 14 30 31 16 32 33 19 34 35 19 23 36 16 22 37 38 39 40 41 21 42 43 44 45 46 47 24 48 49 24 50 25 51 52 27 53 54 55 1.2387 1.2294 1.4133 1.3711 1.2236 1.547 1.5511 1.5432 1.1027 1.5255 1.5389 1.0982 1.5398 1.5102 1.5348 1.558 1.3467 1.5377 1.5599 1.5471 1.4953 1.098 1.0986 1.5249 1.0972 1.0964 1.4952 1.0943 1.0952 1.3381 1.4539 1.0852 1.5106 1.3443 1.0972 1.097 1.0945 1.096 1.0941 1.5218 1.0999 1.0977 1.0795 1.0965 1.0956 1.0954 1.5043 1.0958 1.094 1.4802 1.0851 1.5209 1.0959 1.0957 1.4987 1.0928 1.0928 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 6 6 6 7 7 12 5 5 5 8 8 11 5 5 5 10 10 13 6 6 9 8 8 8 15 15 18 7 7 7 14 14 30 6 6 6 16 16 32 5 5 5 19 19 34 7 7 19 8 8 10 9 9 16 11 11 11 15 15 37 7 7 7 39 39 40 9 9 9 21 21 42 12 12 13 9 9 9 45 45 46 18 18 18 24 24 48 15 15 24 1 1 13 2 2 21 3 3 3 23 23 51 3 3 4 26 26 26 53 53 54 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 26 7 12 28 12 28 28 8 11 29 11 29 29 10 13 17 13 17 17 9 14 14 15 18 20 18 20 20 14 30 31 30 31 31 16 32 33 32 33 33 19 34 35 34 35 35 19 23 23 10 36 36 16 22 22 15 37 38 37 38 38 39 40 41 40 41 41 21 42 43 42 43 43 13 44 44 45 46 47 46 47 47 24 48 49 48 49 49 24 50 50 13 25 25 21 22 22 23 51 52 51 52 52 4 27 27 53 54 55 54 55 55 116.1219 116.6011 113.2831 108.1903 104.2819 108.4101 105.4338 116.3841 110.4274 106.457 108.7042 107.6904 106.7074 112.0657 99.6937 110.7053 109.224 111.2399 113.4318 115.9064 120.5752 123.5184 110.5322 111.8446 108.1954 108.8339 108.8501 108.5184 114.6559 109.4215 111.5408 108.491 106.8591 105.4202 110.9678 110.0095 110.9946 108.2253 109.6318 106.8886 101.5881 110.7909 113.0338 111.5841 110.548 109.1637 112.4759 125.7569 121.6824 125.6351 120.6727 113.6791 117.1512 124.1319 118.7109 111.9273 109.5781 108.5837 108.8478 111.3961 106.3457 112.2276 111.5534 111.2693 107.6546 106.2056 107.6492 114.068 109.4972 110.6014 107.3192 108.1369 106.9276 110.6561 121.6676 127.648 110.9813 111.9069 112.531 107.5208 107.2208 106.3793 110.3867 109.0018 112.0714 108.4061 108.85 108.0294 121.6917 121.7853 116.4456 120.9969 121.7782 117.2249 121.8137 119.8715 118.2188 110.9947 108.672 108.5752 108.6847 108.7171 111.2082 125.7389 110.2054 124.0557 109.7867 109.7854 109.3851 110.6449 108.601 108.6063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 26 26 26 25 25 7 7 7 12 12 12 28 28 28 6 6 6 12 12 12 28 28 28 6 6 6 7 7 7 28 28 28 5 5 11 11 29 29 5 5 5 8 8 8 29 29 29 5 5 5 13 13 13 17 17 17 5 5 10 10 17 17 5 5 5 10 10 10 13 13 13 6 6 6 14 14 14 6 6 9 9 8 8 18 18 20 20 8 8 8 15 15 15 20 20 20 8 8 8 15 15 15 18 18 18 7 7 30 30 31 31 6 6 6 32 32 32 33 33 33 5 5 34 34 35 35 7 7 23 23 7 7 19 19 9 9 9 22 22 22 9 9 16 16 9 9 9 42 42 42 43 43 43 18 18 48 48 49 49 15 15 50 50 1 1 1 13 13 13 3 3 3 4 4 4 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 26 26 26 26 26 26 25 25 25 26 26 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 23 23 23 23 16 16 16 16 16 16 22 22 22 22 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 23 51 52 4 27 8 11 29 8 11 29 8 11 29 10 13 17 10 13 17 10 13 17 19 34 35 19 34 35 19 34 35 9 14 9 14 9 14 16 32 33 16 32 33 16 32 33 14 30 31 14 30 31 14 30 31 19 23 19 23 19 23 39 40 41 39 40 41 39 40 41 15 18 20 15 18 20 10 36 10 36 16 22 16 22 16 22 21 42 43 21 42 43 21 42 43 45 46 47 45 46 47 45 46 47 8 36 8 36 8 36 15 37 38 15 37 38 15 37 38 13 44 13 44 13 44 12 44 12 44 1 25 1 25 11 37 38 11 37 38 24 50 24 50 24 48 49 24 48 49 24 48 49 2 22 2 22 2 22 2 21 2 21 3 51 52 3 51 52 53 54 55 53 54 55 179.9986 60.5338 -60.5578 0.0022 179.9767 -22.5721 101.9514 -142.5874 98.4825 -136.9939 -21.5328 -145.0071 -20.4835 94.9777 41.8292 157.2762 -82.9988 -83.8784 31.5686 151.2936 164.1494 -80.4036 39.3215 -159.5255 81.8197 -41.0672 -31.7504 -150.4052 86.7079 82.3514 -36.3034 -159.1903 -179.731 0.3057 54.8695 -125.0938 -60.3804 119.6563 171.6373 51.9014 -66.1918 -59.5525 -179.2884 62.6184 56.3334 -63.4025 178.5042 -39.7112 -161.8428 81.9075 -149.209 88.6594 -27.5903 84.8206 -37.311 -153.5607 -20.8181 162.5026 96.7747 -79.9047 -138.5253 44.7954 178.5472 -60.5443 59.6918 53.2521 174.1606 -65.6033 -70.3526 50.5558 170.7919 -44.7609 -166.1958 74.3351 135.2012 13.7663 -105.7028 1.0077 -177.5909 -178.9527 2.4486 40.7113 -140.1978 163.9106 -16.9985 -77.9873 101.1035 169.0508 48.7848 -68.8006 46.6408 -73.6253 168.7893 -71.6705 168.0635 50.4781 61.7861 -178.0988 -58.3708 -178.0593 -57.9441 61.7839 -59.7584 60.3568 -179.9152 19.8257 -161.4904 142.4612 -38.8548 -104.3161 74.3679 56.7573 -64.0923 -179.8591 177.5531 56.7034 -59.0634 -66.2035 172.9469 57.1801 19.726 -162.069 137.8115 -43.9835 -100.5002 77.7048 0.8682 -177.2023 177.7017 -0.3687 -3.5551 176.396 -179.949 0.0021 -48.0941 73.1781 -169.8766 132.764 -105.9638 10.9814 -3.9323 179.3808 175.1453 -1.5416 -55.1742 -174.1368 66.3345 66.3045 -52.6582 -172.1869 -178.6662 62.3711 -57.1576 -150.5981 32.9722 -31.2737 152.2966 86.0029 -90.4268 179.2815 -4.2172 -3.8637 172.6376 -0.5326 118.9246 -119.8913 179.5167 -61.026 60.158 60.8602 -60.9847 179.9349 -119.1648 118.9903 -0.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 330 330 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23871 NPrTT= 120946 LenC2= 19122 LenP2D= 59243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 7.78D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 58 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00140 0.00188 0.00240 0.00319 0.00419 0.00497 0.00603 0.00657 0.00696 0.00805 0.00877 0.01123 0.01198 0.01220 0.01398 0.01618 0.01807 0.01878 0.02001 0.02608 0.02764 0.02937 0.03046 0.03179 0.03430 0.03614 0.03691 0.03802 0.04132 0.04327 0.04516 0.04573 0.04923 0.04997 0.05077 0.05224 0.05297 0.05359 0.05389 0.05487 0.05539 0.05570 0.05592 0.05782 0.05892 0.06063 0.06196 0.06218 0.06355 0.06567 0.06998 0.07117 0.07467 0.07522 0.07778 0.07990 0.08128 0.08419 0.08526 0.08676 0.09195 0.09393 0.09453 0.09580 0.09621 0.11294 0.11432 0.11911 0.12131 0.13261 0.13745 0.13872 0.15311 0.15443 0.15739 0.15853 0.15981 0.16001 0.16007 0.16035 0.16078 0.16099 0.16259 0.16352 0.16646 0.16824 0.17382 0.19392 0.20603 0.21432 0.22255 0.22500 0.22889 0.23395 0.24173 0.24656 0.24835 0.25278 0.25440 0.25963 0.26512 0.26665 0.26987 0.27516 0.27783 0.27928 0.28176 0.28465 0.29134 0.29360 0.29494 0.29609 0.30338 0.31035 0.31187 0.31356 0.32103 0.32275 0.32506 0.33298 0.33405 0.33470 0.33724 0.33839 0.33900 0.33916 0.33973 0.34005 0.34012 0.34018 0.34072 0.34088 0.34115 0.34149 0.34199 0.34226 0.34252 0.34306 0.34342 0.34410 0.34416 0.34456 0.34610 0.34702 0.34871 0.35344 0.35549 0.36101 0.36247 0.39210 0.40272 0.48173 0.53669 0.54657 0.55341 0.86514 0.88074 0.90494 RFO step: Lambda=-1.82234180D-08. 1 2 0.00077481 0.00000042 0.00000021 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 2.38971 2.39911 2.76992 2.66524 2.36079 2.94083 2.97254 2.94496 2.09836 2.89634 2.93979 2.10469 2.95144 2.91853 2.92074 2.94211 2.57144 2.91699 2.94414 2.96996 2.86149 2.08943 2.09916 2.91860 2.09291 2.09150 2.86195 2.09032 2.10184 2.59165 2.79867 2.07088 2.86619 2.59277 2.10198 2.08832 2.08367 2.09045 2.08798 2.91485 2.09233 2.09082 2.07062 2.08791 2.08707 2.08608 2.88702 2.08696 2.09621 2.78894 2.07490 2.92136 2.09123 2.08242 2.85039 2.08837 2.08175 2.07836 2.01157 2.04464 2.01483 1.87426 1.81945 1.84675 1.84839 2.01252 1.94895 1.86245 1.90679 1.87972 1.84394 1.92804 1.76088 1.95540 1.89146 1.92553 1.99601 2.03019 2.12296 2.12975 1.92395 1.94694 1.88448 1.91099 1.89049 1.90589 1.97657 1.89921 1.91636 1.92624 1.90080 1.83971 1.93261 1.91227 1.91475 1.90994 1.91975 1.87355 1.78716 1.97387 1.94549 1.97993 1.91828 1.86052 1.93453 2.15758 2.18306 2.17936 2.09298 2.01041 2.04997 2.13625 2.09611 1.96651 1.88299 1.93657 1.89606 1.91916 1.85855 1.93183 1.94014 1.92373 1.89009 1.88987 1.88670 1.98547 1.89396 1.91172 1.89014 1.90796 1.87106 1.94281 2.14361 2.19407 1.91060 1.93843 1.95476 1.89705 1.88492 1.87635 1.94883 1.94191 1.93696 1.89620 1.87964 1.85674 2.16811 2.09903 2.01505 2.13531 2.10294 2.04494 2.13179 2.12499 2.02555 1.93646 1.91959 1.84021 1.91264 1.93304 1.92097 2.13882 1.92313 2.22124 1.89641 1.93605 1.91972 1.87896 1.90044 1.93116 1.38786 -0.73119 -2.80164 0.15135 -2.99149 -0.39831 1.79159 -2.48477 1.75513 -2.33816 -0.33134 -2.47140 -0.28151 1.72532 0.78244 2.78055 -1.37197 -1.46773 0.53038 2.66105 2.87021 -1.41486 0.71580 -2.79654 1.34953 -0.74651 -0.52847 -2.66557 1.52156 1.41559 -0.72152 -2.81756 -3.11129 0.00494 0.96041 -2.20654 -1.03437 2.08187 3.03421 0.92589 -1.12675 -1.00178 -3.11011 1.12044 1.01604 -1.09229 3.13826 -0.78195 -2.93097 1.34687 -2.69592 1.43825 -0.56710 1.38967 -0.75935 -2.76470 -0.34974 2.92161 1.67569 -1.33614 -2.45172 0.81963 -3.03107 -0.92978 1.16186 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0.00001 -0.00002 0.00012 -0.00004 -0.00009 0.00051 0.00071 0.00067 0.00005 0.00004 -0.00034 -0.00033 -0.00029 -0.00033 -0.00032 -0.00029 -0.00037 -0.00036 -0.00033 0.00000 0.00000 0.00005 0.00001 0.00001 0.00006 0.00005 0.00005 0.00010 -0.00007 -0.00008 -0.00009 -0.00006 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 0.00028 0.00037 0.00023 0.00032 0.00025 0.00033 -0.00010 -0.00006 -0.00007 -0.00010 -0.00007 -0.00007 -0.00013 -0.00009 -0.00010 0.00034 0.00035 0.00037 0.00035 0.00036 0.00039 0.00034 0.00035 0.00037 0.00005 -0.00002 0.00008 0.00001 0.00003 -0.00005 0.00010 0.00014 0.00012 0.00009 0.00013 0.00011 0.00012 0.00015 0.00014 -0.00003 -0.00001 -0.00008 -0.00011 -0.00010 -0.00016 -0.00003 0.00004 0.00006 0.00013 -0.00025 -0.00043 -0.00023 -0.00041 -0.00024 -0.00042 0.00019 0.00017 0.00020 0.00020 0.00018 0.00021 0.00025 0.00023 0.00026 0.00013 0.00015 0.00014 0.00011 0.00012 0.00011 0.00007 0.00008 0.00007 -0.00033 -0.00040 -0.00035 -0.00042 -0.00038 -0.00045 -0.00018 -0.00014 -0.00014 -0.00021 -0.00017 -0.00017 -0.00019 -0.00015 -0.00014 0.00009 0.00005 0.00009 0.00005 0.00009 0.00004 -0.00009 -0.00005 -0.00001 0.00003 0.00010 -0.00012 0.00001 -0.00021 0.00034 0.00031 0.00025 0.00052 0.00049 0.00043 -0.00010 0.00014 -0.00029 -0.00004 0.00051 0.00050 0.00061 0.00050 0.00049 0.00060 0.00050 0.00049 0.00060 -0.00080 -0.00100 -0.00077 -0.00097 -0.00099 -0.00119 0.00068 0.00087 0.00044 0.00064 -0.00112 -0.00122 -0.00133 -0.00091 -0.00100 -0.00112 -0.00049 -0.00066 -0.00054 -0.00051 -0.00067 -0.00056 2.38973 2.39914 2.76979 2.66538 2.36077 2.94078 2.97257 2.94493 2.09836 2.89631 2.93979 2.10470 2.95145 2.91855 2.92080 2.94208 2.57143 2.91700 2.94415 2.96999 2.86146 2.08943 2.09915 2.91858 2.09289 2.09149 2.86193 2.09031 2.10186 2.59162 2.79868 2.07088 2.86619 2.59279 2.10199 2.08831 2.08365 2.09045 2.08797 2.91479 2.09232 2.09082 2.07063 2.08790 2.08705 2.08608 2.88702 2.08696 2.09623 2.78888 2.07490 2.92128 2.09127 2.08241 2.85036 2.08833 2.08174 2.07838 2.01158 2.04466 2.01482 1.87428 1.81945 1.84675 1.84835 2.01249 1.94901 1.86245 1.90677 1.87971 1.84394 1.92808 1.76086 1.95541 1.89146 1.92546 1.99606 2.03015 2.12297 2.12978 1.92395 1.94697 1.88450 1.91096 1.89045 1.90593 1.97661 1.89918 1.91639 1.92622 1.90078 1.83970 1.93258 1.91228 1.91475 1.90993 1.91980 1.87355 1.78715 1.97387 1.94550 1.97994 1.91827 1.86052 1.93454 2.15758 2.18306 2.17943 2.09296 2.01037 2.05005 2.13619 2.09608 1.96659 1.88295 1.93661 1.89601 1.91913 1.85855 1.93179 1.94014 1.92370 1.89014 1.88989 1.88670 1.98553 1.89392 1.91170 1.89015 1.90795 1.87106 1.94282 2.14362 2.19404 1.91059 1.93840 1.95474 1.89708 1.88493 1.87638 1.94899 1.94189 1.93706 1.89613 1.87958 1.85661 2.16814 2.09901 2.01503 2.13534 2.10298 2.04486 2.13170 2.12498 2.02566 1.93649 1.91960 1.84034 1.91246 1.93310 1.92094 2.13880 1.92313 2.22125 1.89642 1.93606 1.91970 1.87908 1.90040 1.93108 1.38837 -0.73048 -2.80096 0.15140 -2.99145 -0.39864 1.79127 -2.48507 1.75480 -2.33848 -0.33163 -2.47177 -0.28187 1.72499 0.78245 2.78056 -1.37192 -1.46772 0.53039 2.66110 2.87026 -1.41482 0.71590 -2.79662 1.34945 -0.74660 -0.52852 -2.66564 1.52149 1.41552 -0.72159 -2.81764 -3.11101 0.00531 0.96065 -2.20622 -1.03412 2.08220 3.03411 0.92582 -1.12682 -1.00188 -3.11018 1.12037 1.01590 -1.09239 3.13816 -0.78161 -2.93062 1.34724 -2.69557 1.43861 -0.56672 1.39001 -0.75900 -2.76433 -0.34969 2.92159 1.67578 -1.33613 -2.45170 0.81958 -3.03097 -0.92964 1.16198 1.09639 -3.08548 -0.99385 -1.04093 1.06039 -3.13117 -0.79911 -2.92605 1.26286 2.36786 0.24092 -1.85335 -0.03900 3.13560 3.07588 -0.03271 0.72087 -2.46544 2.86899 -0.31732 -1.33744 1.75944 2.95791 0.85288 -1.18441 0.82349 -1.28154 2.96436 -1.24367 2.93448 0.89720 1.05585 -3.13243 -1.03424 3.13918 -1.04911 1.04908 -1.06408 1.03082 3.12901 0.45210 -2.72111 2.58611 -0.58709 -1.68545 1.42453 0.94890 -1.14400 3.10950 3.05859 0.96569 -1.06400 -1.17038 3.01990 0.99022 0.32772 -2.88880 2.46071 -0.75581 -1.74163 1.32503 0.01753 -3.04652 3.02714 -0.03690 0.18722 -2.95658 -2.80615 0.33324 -0.82769 1.25766 -2.99794 2.35754 -1.84030 0.18730 -0.07267 3.11918 3.02306 -0.06827 -0.95620 -3.07813 1.14125 1.15095 -0.97098 -3.03479 -3.09913 1.06212 -1.00168 -2.64182 0.54335 -0.49364 2.69153 1.51052 -1.58750 -3.14056 -0.04236 -0.04704 3.05116 -0.07800 2.04504 -2.11565 3.06575 -1.09440 1.02811 1.40617 -0.65618 -2.79831 -1.73676 2.48408 0.34195 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.004395 0.000775 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.373179e-08 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 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 17 18 18 18 19 20 20 20 21 21 21 22 22 23 25 25 26 27 27 27 23 24 25 26 26 6 7 12 28 8 11 29 10 13 17 9 14 15 18 20 14 30 31 16 32 33 19 34 35 19 23 36 16 22 37 38 39 40 41 21 42 43 44 45 46 47 24 48 49 24 50 25 51 52 27 53 54 55 1.2646 1.2696 1.4658 1.4104 1.2493 1.5562 1.573 1.5584 1.1104 1.5327 1.5557 1.1138 1.5618 1.5444 1.5456 1.5569 1.3607 1.5436 1.558 1.5716 1.5142 1.1057 1.1108 1.5445 1.1075 1.1068 1.5145 1.1062 1.1122 1.3714 1.481 1.0959 1.5167 1.372 1.1123 1.1051 1.1026 1.1062 1.1049 1.5425 1.1072 1.1064 1.0957 1.1049 1.1044 1.1039 1.5277 1.1044 1.1093 1.4758 1.098 1.5459 1.1066 1.102 1.5084 1.1051 1.1016 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 6 6 6 7 7 12 5 5 5 8 8 11 5 5 5 10 10 13 6 6 9 8 8 8 15 15 18 7 7 7 14 14 30 6 6 6 16 16 32 5 5 5 19 19 34 7 7 19 8 8 10 9 9 16 11 11 11 15 15 37 7 7 7 39 39 40 9 9 9 21 21 42 12 12 13 9 9 9 45 45 46 18 18 18 24 24 48 15 15 24 1 1 13 2 2 21 3 3 3 23 23 51 3 3 4 26 26 26 53 53 54 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 26 7 12 28 12 28 28 8 11 29 11 29 29 10 13 17 13 17 17 9 14 14 15 18 20 18 20 20 14 30 31 30 31 31 16 32 33 32 33 33 19 34 35 34 35 35 19 23 23 10 36 36 16 22 22 15 37 38 37 38 38 39 40 41 40 41 41 21 42 43 42 43 43 13 44 44 45 46 47 46 47 47 24 48 49 48 49 49 24 50 50 13 25 25 21 22 22 23 51 52 51 52 52 4 27 27 53 54 55 54 55 55 115.2544 117.1493 115.4414 107.387 104.2467 105.8111 105.9052 115.3091 111.6666 106.7107 109.2507 107.7002 105.6502 110.4684 100.8912 112.0361 108.3729 110.3246 114.3632 116.3211 121.6368 122.0255 110.2344 111.5515 107.9729 109.4915 108.3172 109.1997 113.2491 108.8169 109.7995 110.3652 108.9077 105.4079 110.7306 109.5653 109.7073 109.4315 109.9938 107.3464 102.3968 113.0944 111.4681 113.4415 109.9095 106.6 110.8405 123.62 125.0802 124.8684 119.9191 115.1882 117.4544 122.3983 120.0981 112.6728 107.8872 110.9571 108.6362 109.96 106.4873 110.6856 111.1621 110.2213 108.2942 108.2817 108.0997 113.7589 108.5162 109.5333 108.2971 109.318 107.2036 111.3148 122.8195 125.7107 109.469 111.064 111.9997 108.6929 107.9977 107.5071 111.6595 111.263 110.9795 108.6445 107.6955 106.3835 124.2236 120.2658 115.454 122.344 120.4895 117.1663 122.1424 121.7529 116.0555 110.9512 109.9845 105.4364 109.5861 110.755 110.0634 122.5454 110.187 127.2676 108.6561 110.9272 109.9917 107.6563 108.8874 110.6474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 26 26 26 25 25 7 7 7 12 12 12 28 28 28 6 6 6 12 12 12 28 28 28 6 6 6 7 7 7 28 28 28 5 5 11 11 29 29 5 5 5 8 8 8 29 29 29 5 5 5 13 13 13 17 17 17 5 5 10 10 17 17 5 5 5 10 10 10 13 13 13 6 6 6 14 14 14 6 6 9 9 8 8 18 18 20 20 8 8 8 15 15 15 20 20 20 8 8 8 15 15 15 18 18 18 7 7 30 30 31 31 6 6 6 32 32 32 33 33 33 5 5 34 34 35 35 7 7 23 23 7 7 19 19 9 9 9 22 22 22 9 9 16 16 9 9 9 42 42 42 43 43 43 18 18 48 48 49 49 15 15 50 50 1 1 1 13 13 13 3 3 3 4 4 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 26 26 26 26 26 25 25 25 26 26 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 23 23 23 23 16 16 16 16 16 16 22 22 22 22 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 23 51 52 4 27 8 11 29 8 11 29 8 11 29 10 13 17 10 13 17 10 13 17 19 34 35 19 34 35 19 34 35 9 14 9 14 9 14 16 32 33 16 32 33 16 32 33 14 30 31 14 30 31 14 30 31 19 23 19 23 19 23 39 40 41 39 40 41 39 40 41 15 18 20 15 18 20 10 36 10 36 16 22 16 22 16 22 21 42 43 21 42 43 21 42 43 45 46 47 45 46 47 45 46 47 8 36 8 36 8 36 15 37 38 15 37 38 15 37 38 13 44 13 44 13 44 12 44 12 44 1 25 1 25 11 37 38 11 37 38 24 50 24 50 24 48 49 24 48 49 24 48 49 2 22 2 22 2 22 2 21 2 21 3 51 52 3 51 52 53 54 55 53 54 79.5186 -41.894 -160.522 8.6715 -171.3995 -22.8213 102.6506 -142.367 100.5613 -133.9668 -18.9845 -141.6009 -16.1291 98.8533 44.8306 159.314 -78.608 -84.0947 30.3888 152.4667 164.4509 -81.0657 41.0123 -160.2302 77.3225 -42.7721 -30.2789 -152.7262 87.1792 81.1074 -41.3399 -161.4345 -178.264 0.2832 55.0276 -126.4252 -59.2649 119.2823 173.8477 53.0493 -64.5579 -57.3977 -178.1961 64.1967 58.2146 -62.5838 179.809 -44.8022 -167.932 77.17 -154.4647 82.4054 -32.4925 79.6221 -43.5077 -158.4056 -20.0388 167.396 96.0101 -76.5551 -140.4734 46.9615 -173.6675 -53.2726 66.5696 62.813 -176.7921 -56.9498 -59.6476 60.7473 -179.4105 -45.7841 -167.6495 72.3611 135.6748 13.8094 -106.18 -2.2326 179.6541 176.2315 -1.8818 41.3174 -141.2344 164.3945 -18.1572 -76.616 100.8323 169.4648 48.8564 -67.8731 47.1711 -73.4372 169.8332 -71.2712 168.1204 51.3909 60.4883 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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 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 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0.20996 -0.18619 -0.12062 -0.00263 -0.00343 -0.14040 -0.01142 0.12008 -0.27478 0.40798 0.28911 -0.14585 0.04264 -0.04756 -0.05450 0.04325 0.04370 -0.02138 -0.05028 -0.00133 0.01293 -0.00291 -0.03716 -0.26637 -0.03253 -0.09514 -0.11664 -0.01161 -0.06209 -0.00727 -0.00039 0.00426 0.01118 0.02514 -0.01906 -0.01108 -0.10609 -0.07526 -0.01206 0.00188 -0.00220 -0.00508 -0.00122 -0.00582 0.00474 0.00224 0.00247 0.00135 0.00445 -0.00536 -0.02669 0.02888 -0.00549 0.00028 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -2.1936 -3.4249 -2.4085 4.7268 -210.8670 -157.8849 -158.4283 -17.0526 -13.8219 -9.0516 -35.1403 17.8419 17.2984 -17.0526 -13.8219 -9.0516 -367.7638 -4.6112 5.0997 1.8608 -17.3173 -22.9957 13.3911 -3.0310 -8.7979 -0.9049 -20988.3938 -1474.0118 -1071.8781 -1568.0006 -1056.3314 49.1690 -11.8422 40.5415 -7.9588 -3374.6541 -3195.5903 -432.5520 -302.0133 12.9812 -4.1723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.24369999999976 AuxInfo=1/0/N:27,20,17,16,11,12,19,21,14,18,10,22,25,26,15,24,6,5,8,13,23,9,7,4,2,1,3/CRV:7.3,9.3,12.3,14.3,15.3,16.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:55O1O1OO1CCCC3CCCCC3C3C3CCCC3CCC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s7;s6;s5;s7;s8s10;s9;s11s15;s7;s9;s12s13;s9;s18;s15;s1s13;s2s21s22;s3s23;s3s4;s26;s5;s6;s10;s10;s11;s11;s12;s12;s14;s16;s16;s17;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5153996 0.0739421 0.0706486 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 298 298 298 298 299 MxSgAt= 55 MxSgA2= 55. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23871 NPrTT= 120946 LenC2= 19321 LenP2D= 59601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 8.35D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 305 305 305 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1191.92271901590 -1192.12302449447 -0.200305478563 -1192.27794308697 -0.154918592505 -1191.28848533907 0.989457747903 -1192.43941736544 -1.150932026369 -1192.52300967188 -0.083592306445 -1192.52630210462 -0.003292432735 -1192.52668761221 -0.000385507596 -1192.52674667835 -0.000059066143 -1192.52675720147 -0.000010523115 -1192.52680040519 -0.000043203718 -1192.52681534109 -0.000014935905 -1192.52680970617 0.000005634924 -1192.52681582355 -0.000006117381 -1192.52681610447 -0.000000280924 -1192.52681610568 -0.000000001202 -1192.52681610610 -0.000000000420 -1192.52681610610 -0.000000000001 -1192.52681610611 -0.000000000010 -1192.52681611 19 1.188230691617e+03 -7.719157426582e+03 2.868426776663e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341400 IEndB= 341400 NGot= 939524096 MDV= 939305939 LenX= 939305939 LenY= 939199222 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. -8.63027937e-01 -1.34746974e+00 -9.47576636e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 -0.003614076 0.034851152 0.018346729 0.050529518 0.023145490 0.022195010 -0.003259940 0.022863062 0.014027572 0.001760605 -0.038258611 -0.024115655 0.012733793 0.000773699 -0.013494125 -0.001260623 0.004451135 0.009857298 0.000688191 -0.000632625 0.012442688 0.006542965 -0.008388752 0.004151434 -0.001914677 0.010061687 -0.000377881 0.000600620 0.002825317 -0.003124561 0.000887941 -0.006654108 -0.001224811 -0.002490839 -0.007252400 0.006697008 -0.014407448 0.010281667 0.004898719 0.003680828 0.006442175 -0.000781311 -0.021023404 -0.015456953 0.000794915 0.001244793 0.003253445 0.002057793 0.002951970 0.006607181 0.003576136 -0.008341375 -0.002440433 -0.001453413 0.006344066 -0.022686347 -0.016286028 0.001855757 -0.006171495 -0.005019181 -0.006540336 0.002995505 0.001823340 0.011400569 0.017839590 -0.009575446 -0.002689033 -0.005204211 -0.003510291 -0.026176473 -0.023437222 -0.005368366 0.015108345 -0.013046933 -0.005240154 -0.018827714 0.028435119 0.015300498 -0.006052382 -0.000577511 -0.001302574 -0.000491129 0.001276440 0.004742211 0.003306568 -0.007090269 -0.004852369 -0.003403529 0.004545349 0.002020012 -0.007029336 -0.001814915 -0.005726965 -0.004309040 -0.005614366 0.002530028 -0.001770089 0.005370146 0.003121908 0.002395599 -0.008387217 -0.004571103 0.004567685 0.000551368 -0.008118046 0.005734045 0.006717315 -0.001738482 -0.000862000 -0.007451172 -0.005542246 0.006725558 0.000422077 0.002904602 -0.005063199 0.002913747 -0.000870053 -0.002674173 -0.004381073 0.003337337 0.008292586 -0.001258433 0.000241620 -0.004026178 0.001399635 0.003697323 -0.005181224 0.000314508 -0.004867974 -0.009382610 -0.002708916 -0.003671549 -0.003753023 0.003520794 -0.003108610 0.006527233 0.000511141 -0.000094377 -0.002568906 -0.005579704 0.001490695 0.005258755 0.004113240 -0.002068868 0.003811906 -0.003741476 -0.006446894 0.003524148 -0.001889673 0.006143493 0.000651588 -0.007525518 -0.006935148 0.000161329 -0.009869990 -0.003908343 0.001930892 0.007826075 0.002325228 0.001295658 0.005160306 0.006418180 -0.003400756 -0.001948046 -0.001746953 0.050529518 0.010021622 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1192.55413916340 -1192.55411416370 0.000024999701 -1192.55411130712 0.000002856576 -1192.55427392725 -0.000162620128 -1192.55428410723 -0.000010179982 -1192.55427896347 0.000005143763 -1192.55428455218 -0.000005588716 -1192.55428478152 -0.000000229334 -1192.55428478385 -0.000000002336 -1192.55428478439 -0.000000000542 -1192.55428478444 -0.000000000048 -1192.55428478449 -0.000000000044 -1192.55428478 12 1.186592886917e+03 -7.717168084900e+03 2.868616450170e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341400 IEndB= 341400 NGot= 939524096 MDV= 939305939 LenX= 939305939 LenY= 939199222 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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29.117120 29.117288 15.958307 15.954796 15.956553 15.956433 15.958178 15.955041 15.954620 15.952813 15.958410 15.956890 15.956260 15.957104 15.954814 15.955892 15.956839 15.954867 15.956768 15.952707 15.955215 15.955997 15.954609 15.955704 15.955659 2.465340 2.642659 2.838329 2.620776 1.354830 1.389900 1.462482 1.412768 1.601140 1.451686 1.521346 1.517276 1.502655 1.543970 1.590221 1.409374 1.503734 1.437263 1.382939 1.598578 1.514383 1.352143 1.689344 1.496041 1.401697 1.206148 1.170653 1.271989 1.066492 1.206783 1.179261 1.775421 1.148303 1.235170 1.357864 1.120364 1.287666 1.642041 1.253088 1.333915 1.244163 1.406355 1.123697 1.212405 1.443107 1.392719 1.451595 1.312618 1.271951 1.510779 1.523151 1.304903 1.644222 1.418029 1.317958 1.379608 1.411523 1.357850 1.935628 1.506079 1.366703 1.383149 1.382812 1.549975 1.567872 2.269125 1.413949 2.369531 1.527926 1.647481 1.912618 2.329492 1.783141 1.802382 2.258942 1.433182 1.752568 1.649313 2.072001 1.180299 1.124216 1.240787 1.173736 1.079014 1.133571 1.127162 1.199937 1.333863 1.198148 1.304658 1.180255 1.301114 1.315062 1.247292 1.248402 1.279085 1.400136 1.231499 1.323975 1.188892 1.283781 1.249933 1.304115 1.233323 1.142061 1.491782 1.227947 1.219025 1.276042 1.305496 1.358696 1.267327 1.510383 1.261436 1.279422 1.435016 1.815334 1.617677 1.521591 1.224952 1.431664 1.406588 1.617886 1.440605 1.432326 1.476043 1.589426 1.438413 1.417108 1.561906 1.685386 1.300515 1.399807 1.617450 1.564977 1.727003 1.667491 1.651795 1.826309 1.781333 1.510961 1.727673 1.715425 1.803840 1.558359 1.822681 1.689275 2.184265 1.903606 1.772836 1.840215 2.145247 1.845066 1.865066 2.173854 1.545469 2.082818 2.099351 1.968723 2.424359 1.878220 2.075449 2.333229 2.086420 2.454739 2.054775 2.181283 2.236785 2.243215 1.952002 2.066511 2.157161 2.131625 2.012966 2.599955 2.046163 2.595644 2.484821 2.338087 2.648119 2.309910 2.333442 1.988809 2.077098 2.062152 2.194629 2.011076 2.243162 2.158545 2.337533 2.509690 2.028393 2.014603 2.148092 2.566589 2.594145 2.048772 2.262143 2.183084 2.277369 2.059628 2.221677 2.371007 2.127087 2.148438 2.265299 2.440101 2.361030 2.600809 2.466320 2.471958 2.759518 2.510968 2.692859 2.630445 2.710351 2.578223 2.778356 2.796137 2.811061 2.868232 2.736648 2.833859 2.889061 2.949027 3.084237 2.933557 3.014861 2.918309 3.031520 2.934450 2.925646 3.050542 2.930820 2.944497 2.882652 2.760887 2.718545 2.720403 2.692520 2.689908 2.665851 2.683338 2.718492 2.717222 2.865122 2.874813 2.719586 2.717153 2.763135 2.802520 2.726829 2.798381 2.897148 2.905984 2.793155 2.846842 2.821124 2.814702 2.864394 3.094854 2.985722 2.802486 2.934677 3.032800 3.037518 3.348508 3.283644 5.171582 5.215540 5.174341 5.072936 57.414784 57.405833 57.414258 57.411170 57.411636 57.401077 57.406584 57.400203 57.404315 57.392329 57.399374 57.399721 57.394376 57.386638 57.398953 57.387050 57.405331 57.390819 57.387602 57.395914 57.394053 57.405206 57.401831 105.845581 105.847018 105.843291 105.842934 1.186592886917D+03 PT59520.200S 2017-06-20T13:09:04.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13250 0.85915 0.97530 0.86494 1.35776 1.04383 0.97966 0.43079 0.23353 0.29737 1.13247 0.85920 0.97373 0.84786 1.04992 1.14580 1.19770 0.24611 0.37251 0.38364 1.13230 0.85933 0.95015 0.86990 0.99527 1.21478 1.25007 0.11624 0.38126 0.42721 1.13249 0.85920 0.97539 0.84280 1.29683 1.07370 1.02733 0.42831 0.26547 0.32592 1.17432 0.81392 0.71837 0.62332 0.86878 0.86612 0.88874 0.07295 0.07958 0.08907 1.17424 0.81392 0.71716 0.64389 0.87533 0.89648 0.88065 0.04402 0.10209 0.08149 1.17429 0.81379 0.72054 0.57465 0.84947 0.87577 0.88155 -0.01547 -0.05878 -0.06907 1.17441 0.81377 0.74332 0.43847 0.87885 0.89121 0.79663 -0.13723 -0.14137 0.14855 1.17432 0.81374 0.71509 0.64919 0.86292 0.87203 0.85595 0.02920 0.00312 -0.02387 1.17421 0.81403 0.72114 0.68712 0.88549 0.91240 0.90370 0.11412 0.17277 0.16097 1.17426 0.81409 0.72446 0.62763 0.86483 0.92678 0.88424 0.07397 0.26074 0.13361 1.17422 0.81409 0.72371 0.65515 0.86847 0.92494 0.90802 0.11309 0.22736 0.17624 1.17435 0.81369 0.75558 0.40401 0.90894 0.89078 0.82296 -0.09979 -0.11386 0.15548 1.17435 0.81394 0.74149 0.58482 0.90069 0.92307 0.79690 0.06261 0.18017 0.26436 1.17449 0.81375 0.76181 0.37924 0.88544 0.83717 0.82302 -0.08574 -0.02882 -0.14144 1.17420 0.81408 0.72072 0.68768 0.89118 0.89403 0.91908 0.14375 0.16488 0.24840 1.17420 0.81421 0.72380 0.71974 0.93273 0.93609 0.86347 0.22191 0.26351 0.15503 1.17425 0.81414 0.72076 0.65226 0.87191 0.87221 0.93299 0.07341 0.12848 0.25281 1.17442 0.81385 0.75298 0.61047 0.92828 0.88501 0.78563 0.13041 0.12518 0.18319 1.17422 0.81418 0.72433 0.71181 0.93204 0.91180 0.87569 0.24708 0.21124 0.17719 1.17418 0.81409 0.72451 0.64174 0.88255 0.93365 0.89905 0.09437 0.25427 0.15381 1.17434 0.81388 0.74629 0.62426 0.89944 0.85908 0.88487 0.17074 0.20574 0.23756 1.17452 0.81364 0.78720 0.33211 0.93988 0.82559 0.74360 0.09747 0.12225 0.13316 1.17458 0.81385 0.79447 0.33291 0.82146 0.81160 0.85736 0.06603 0.09080 0.06820 1.17423 0.81409 0.74338 0.62615 0.80810 0.88954 0.96290 0.05171 0.10878 0.16622 1.17459 0.81402 0.81226 0.19999 0.83644 0.85747 0.77034 0.06898 0.08460 0.13063 1.17413 0.81429 0.72841 0.70280 0.90719 0.91677 0.94101 0.17578 0.18814 0.20942 0.52030 0.23503 0.52171 0.26433 0.51427 0.24404 0.51549 0.25037 0.52023 0.25838 0.51827 0.24154 0.51706 0.25340 0.51412 0.23143 0.52430 0.23410 0.51556 0.26298 0.51748 0.23611 0.51121 0.22531 0.51503 0.27294 0.51732 0.26029 0.51607 0.25180 0.51873 0.27029 0.52259 0.21264 0.51353 0.24979 0.51563 0.24637 0.51703 0.26150 0.51224 0.23846 0.51413 0.24296 0.51603 0.21452 0.51293 0.24034 0.51307 0.23845 0.50728 0.24186 0.50724 0.24170 0.50836 0.24899 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.174816 -0.208940 -0.196504 -0.227453 -0.195172 -0.229291 0.253263 0.393378 0.048304 -0.545948 -0.484617 -0.585283 0.287844 -0.442387 0.581070 -0.657990 -0.804675 -0.493228 -0.389420 -0.779589 -0.572219 -0.616199 0.030585 0.168740 -0.345089 0.250683 -0.757938 0.244673 0.213964 0.241697 0.234130 0.221386 0.240188 0.229538 0.254449 0.241596 0.221461 0.246409 0.263480 0.212037 0.222390 0.232138 0.210987 0.264776 0.236679 0.238002 0.221472 0.249292 0.242908 0.269448 0.246729 0.248478 0.250860 0.251062 0.242657 0.00000 -10.00127 -9.97572 -9.96887 -9.93778 -9.93614 -9.93613 -9.92839 -9.92710 -9.91912 -9.91875 -9.91584 -9.91429 -9.91357 -9.90858 -9.90665 -9.90420 -9.90395 -9.90124 -9.90117 -9.90100 -9.90012 -9.88054 -1.01242 -0.96102 -0.93267 -0.93161 -0.81050 -0.79287 -0.74504 -0.73128 -0.71431 -0.70669 -0.69300 -0.67810 -0.67124 -0.65533 -0.63458 -0.61905 -0.59922 -0.57989 -0.56640 -0.56083 -0.54187 -0.52967 -0.51278 -0.49827 -0.47338 -0.46265 -0.46095 -0.45318 -0.44722 -0.44322 -0.43051 -0.42268 -0.41459 -0.41184 -0.40961 -0.39868 -0.39410 -0.38696 -0.38448 -0.38325 -0.38134 -0.37824 -0.37341 -0.36676 -0.36366 -0.35776 -0.35589 -0.35260 -0.34755 -0.34575 -0.33513 -0.33112 -0.32946 -0.32676 -0.32480 -0.31838 -0.31326 -0.31113 -0.30696 -0.30144 -0.29402 -0.29014 -0.28407 -0.27554 -0.26680 -0.26360 -0.23720 -0.23122 -0.23005 -0.21371 -0.21266 -0.18713 -0.10654 -0.08751 -0.04588 -0.02373 -0.00080 0.01795 0.04191 0.06313 0.06650 0.07726 0.07820 0.08660 0.08984 0.09759 0.09936 0.10600 0.10772 0.11118 0.11433 0.11667 0.12425 0.12712 0.12894 0.13326 0.13433 0.13612 0.13937 0.14195 0.14413 0.14859 0.15315 0.15689 0.15944 0.16320 0.16389 0.16665 0.16810 0.17190 0.17397 0.17947 0.18242 0.18837 0.18935 0.19143 0.19974 0.20322 0.20560 0.20949 0.21366 0.22003 0.22312 0.22929 0.23396 0.23827 0.23984 0.24318 0.25271 0.25611 0.26075 0.26260 0.26441 0.27169 0.27493 0.28113 0.28947 0.29389 0.30041 0.30496 0.31034 0.31080 0.31493 0.32233 0.32361 0.33444 0.34279 0.34407 0.34920 0.35379 0.35879 0.36754 0.37182 0.37304 0.37909 0.38349 0.38819 0.39378 0.39923 0.40836 0.41032 0.41651 0.42333 0.42950 0.43363 0.43870 0.44017 0.44661 0.45071 0.45651 0.46303 0.46985 0.47715 0.48852 0.49511 0.50121 0.51211 0.51471 0.52180 0.52286 0.52948 0.53066 0.53980 0.55519 0.55836 0.56124 0.56745 0.57451 0.58143 0.59267 0.61530 0.61994 0.62855 0.62883 0.63795 0.64266 0.65890 0.66583 0.67432 0.68630 0.69521 0.70729 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13255 0.85912 0.97654 0.87842 1.35099 1.04957 0.95967 0.44224 0.21656 0.34024 1.13255 0.85914 0.97682 0.86737 1.02449 1.14370 1.19192 0.26587 0.37459 0.39876 1.13242 0.85926 0.95403 0.89308 1.11913 1.10328 1.19090 0.34162 0.27926 0.36846 1.13254 0.85916 0.97652 0.85737 1.12597 1.19048 1.06041 0.37425 0.42066 0.24610 1.17435 0.81394 0.71775 0.63068 0.86191 0.85805 0.88593 0.05153 0.07151 0.08911 1.17428 0.81393 0.71536 0.66383 0.86937 0.88884 0.87449 0.05518 0.10047 0.08341 1.17437 0.81383 0.71863 0.60240 0.83157 0.86589 0.87190 0.00397 -0.04101 -0.04806 1.17443 0.81379 0.74262 0.45342 0.88224 0.88152 0.79245 -0.14361 -0.14547 0.15690 1.17435 0.81374 0.71380 0.66258 0.86144 0.86995 0.84843 0.03115 -0.00416 -0.00137 1.17426 0.81406 0.71860 0.70313 0.87649 0.90859 0.89233 0.11420 0.17081 0.16208 1.17431 0.81412 0.72341 0.64246 0.85229 0.92339 0.87749 0.07434 0.25477 0.13464 1.17427 0.81413 0.72314 0.66964 0.85540 0.91802 0.90098 0.10679 0.23361 0.17273 1.17443 0.81375 0.75262 0.45518 0.89194 0.87609 0.81107 -0.11602 -0.11240 0.15175 1.17439 0.81396 0.74071 0.60912 0.89684 0.91827 0.78455 0.04539 0.17598 0.26492 1.17454 0.81377 0.76263 0.40247 0.86260 0.84460 0.81459 -0.07710 -0.04105 -0.12530 1.17424 0.81411 0.71958 0.70025 0.88510 0.88538 0.91446 0.14708 0.15780 0.24057 1.17422 0.81424 0.72146 0.73605 0.93327 0.92356 0.86061 0.23687 0.24183 0.15796 1.17428 0.81416 0.71969 0.66771 0.86919 0.86505 0.92920 0.09225 0.11264 0.23765 1.17449 0.81392 0.75448 0.61593 0.91501 0.86657 0.78054 0.12810 0.12435 0.18430 1.17427 0.81420 0.72345 0.72122 0.92600 0.90469 0.86663 0.24156 0.20577 0.17796 1.17424 0.81411 0.72182 0.66910 0.86905 0.92947 0.88828 0.09636 0.25348 0.14811 1.17437 0.81392 0.74543 0.62846 0.88357 0.86128 0.88038 0.16899 0.19093 0.23082 1.17461 0.81368 0.78813 0.38514 0.93118 0.84918 0.68672 0.05461 0.05681 0.16939 1.17464 0.81389 0.79276 0.34867 0.80232 0.81376 0.84272 0.06969 0.08807 0.07548 1.17434 0.81407 0.74156 0.66418 0.77725 0.86210 0.97389 0.07147 0.14798 0.18173 1.17471 0.81401 0.81578 0.21969 0.80461 0.78897 0.82009 0.08597 0.10430 0.06906 1.17416 0.81434 0.72774 0.71281 0.90014 0.90740 0.94120 0.17892 0.18681 0.20971 0.51702 0.25511 0.51522 0.27797 0.51049 0.24153 0.51014 0.25665 0.51530 0.26715 0.51383 0.25057 0.51160 0.26006 0.50686 0.24879 0.51941 0.23970 0.50886 0.27700 0.51334 0.24257 0.50769 0.22964 0.51137 0.28278 0.51134 0.26391 0.51261 0.25865 0.51458 0.27696 0.51464 0.24230 0.51000 0.25593 0.51179 0.25457 0.51359 0.27106 0.50848 0.24276 0.50806 0.26255 0.51104 0.23440 0.50406 0.24910 0.50999 0.23212 0.50042 0.23686 0.50447 0.24865 0.50519 0.25241 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.205903 -0.235214 -0.241446 -0.243461 -0.154759 -0.239161 0.206518 0.391717 0.030104 -0.534552 -0.471200 -0.568710 0.301590 -0.424112 0.568240 -0.638577 -0.800073 -0.481811 -0.357693 -0.755727 -0.564015 -0.578151 0.090543 0.177998 -0.408581 0.302806 -0.753227 0.227867 0.206802 0.247985 0.233212 0.217550 0.235605 0.228345 0.244345 0.240896 0.214137 0.244090 0.262676 0.205850 0.224756 0.228740 0.208458 0.243059 0.234073 0.233638 0.215350 0.248758 0.229386 0.254559 0.246832 0.257888 0.262711 0.246888 0.242402 0.00000 -1.23871442e+00 -2.19547072e+00 -4.21322888e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1485 -5.5803 -1.0709 6.4961 -199.3454 -154.1556 -162.6947 -11.1718 -15.9855 -2.5769 -27.2802 17.9096 9.3705 -11.1718 -15.9855 -2.5769 -476.5298 -18.4027 22.7548 -51.6709 -124.1316 -21.9063 36.6504 -13.2501 -3.3211 -44.0834 -18490.1976 -1851.1177 -1138.1647 -1204.3154 -737.5720 -20.7115 67.4054 -43.1293 70.9704 -3106.9563 -3108.9742 -506.3436 -63.1204 -49.2154 50.7883 0 -1192.5542848 5.336E-9 1.154E-5 -20.2821463,13.3153825,6.9667638,-8.3059247,-11.884835,-1.9158371 C01 [X(C23H28O4)] -1.2387144 -2.1954707 -0.4213229 @ 0.000004898 0.000002403 -0.000005776 0.000012486 0.000012563 0.000012813 0.000016337 -0.000022135 -0.000006885 0.000000977 0.000010654 -0.000019502 0.000001260 -0.000006866 -0.000013339 0.000006588 0.000000519 0.000004661 -0.000009518 -0.000001432 -0.000007075 -0.000000695 -0.000004461 -0.000002449 -0.000007632 0.000015898 0.000006556 0.000006128 0.000008917 0.000003035 -0.000001500 -0.000005495 -0.000004155 -0.000000931 0.000006109 0.000011673 -0.000005479 -0.000027544 -0.000030478 -0.000006935 -0.000004230 0.000007498 -0.000014117 -0.000020531 -0.000002266 0.000000743 -0.000002685 0.000000554 0.000005710 0.000015792 0.000023591 0.000017228 0.000008038 0.000001133 0.000008974 0.000012745 0.000004317 0.000008492 -0.000008370 -0.000012553 -0.000033565 0.000007950 0.000028118 0.000002750 0.000030960 0.000009633 -0.000026375 0.000004588 0.000011149 0.000004959 -0.000063431 -0.000027842 0.000008435 0.000013838 0.000027089 -0.000006480 0.000015655 0.000036501 0.000010450 -0.000013385 0.000023333 -0.000004983 -0.000005031 -0.000004945 0.000002158 0.000001769 -0.000009683 0.000000760 -0.000000714 0.000007442 -0.000000107 0.000005925 0.000002802 0.000001041 -0.000002069 -0.000009982 -0.000002361 -0.000009141 -0.000003568 -0.000000384 0.000003610 -0.000011289 -0.000002589 0.000004729 -0.000008446 -0.000001283 -0.000001868 0.000000835 -0.000002060 -0.000004571 -0.000005668 -0.000001878 -0.000004438 -0.000007966 0.000003717 -0.000008045 -0.000003020 0.000002599 -0.000008446 -0.000002723 -0.000005386 -0.000008793 -0.000001149 0.000001672 -0.000002331 0.000003146 0.000001508 0.000000947 0.000005970 -0.000003858 0.000005989 -0.000006525 -0.000000324 0.000006120 0.000002625 -0.000004806 0.000005506 0.000003136 -0.000002905 0.000004990 -0.000002025 0.000002727 -0.000000420 0.000006567 0.000014316 0.000008989 0.000002972 -0.000002475 -0.000006907 0.000001386 0.000004973 0.000006499 -0.000012930 0.000001448 0.000002761 -0.000010132 0.000001308 0.000003311 -0.000009097 -0.000003989 0.000004318 -0.000010800 -0.000002029 0.000011249 0.000003736 340.24369999999976 AuxInfo=1/0/N:27,20,17,16,11,12,19,21,14,18,10,22,25,26,15,24,6,5,8,13,23,9,7,4,2,1,3/CRV:7.3,9.3,12.3,14.3,15.3,16.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:55O1O1OO1CCCC3CCCCC3C3C3CCCC3CCC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s7;s6;s5;s7;s8s10;s9;s11s15;s7;s9;s12s13;s9;s18;s15;s1s13;s2s21s22;s3s23;s3s4;s26;s5;s6;s10;s10;s11;s11;s12;s12;s14;s16;s16;s17;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000090931 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C23H28O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 340.24369999999976 0 1 AuxInfo=1/0/N:27,20,17,16,11,12,19,21,14,18,10,22,25,26,15,24,6,5,8,13,23,9,7,4,2,1,3/CRV:7.3,9.3,12.3,14.3,15.3,16.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:55O1O1OO1CCCC3CCCCC3C3C3CCCC3CCC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s7;s6;s5;s7;s8s10;s9;s11s15;s7;s9;s12s13;s9;s18;s15;s1s13;s2s21s22;s3s23;s3s4;s26;s5;s6;s10;s10;s11;s11;s12;s12;s14;s16;s16;s17;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23581.inp" -scrdir="/scratch/" chk=000090931-Freq.chk nprocshared=8 mem=31GB #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 000090931 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000465 0.000108 0.075008 0.023334 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.653300e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2469.4045099815 326 760 326 99 99 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F C23H28O4 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 0 340.24369999999976 AuxInfo=1/0/N:27,20,17,16,11,12,19,21,14,18,10,22,25,26,15,24,6,5,8,13,23,9,7,4,2,1,3/CRV:7.3,9.3,12.3,14.3,15.3,16.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:55O1O1OO1CCCC3CCCCC3C3C3CCCC3CCC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s7;s6;s5;s7;s8s10;s9;s11s15;s7;s9;s12s13;s9;s18;s15;s1s13;s2s21s22;s3s23;s3s4;s26;s5;s6;s10;s10;s11;s11;s12;s12;s14;s16;s16;s17;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5153996 0.0739421 0.0706486 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= 23871 NPrTT= 120946 LenC2= 19321 LenP2D= 59601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 8.35D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 305 305 305 305 305 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1191.97737517636 -1192.14390214002 -0.166526963662 -1192.19863649193 -0.054734351902 -1189.31174786080 2.886888631121 -1189.52314866964 -0.211400808838 -1192.33852172425 -2.815373054603 -1192.41814813440 -0.079626410156 -1192.49251324819 -0.074365113787 -1192.54893441091 -0.056421162725 -1192.55363196108 -0.004697550161 -1192.55415544626 -0.000523485187 -1192.55420993587 -0.000054489603 -1192.55422401967 -0.000014083806 -1192.55432935623 -0.000105336556 -1192.55432731140 0.000002044826 -1192.55433031682 -0.000003005416 -1192.55433024638 0.000000070435 -1192.55433044503 -0.000000198645 -1192.55433045452 -0.000000009495 -1192.55433045494 -0.000000000417 -1192.55433045518 -0.000000000243 -1192.55433045515 0.000000000031 -1192.55433046 22 1.186592432305e+03 -7.717167814160e+03 2.868616541418e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1438350275. IVT= 342596 IEndB= 342596 NGot= 4160749568 MDV= 2739882022 LenX= 2739882022 LenY= 2739775305 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1438023883. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.25D-14 1.00D-09 XBig12= 4.41D+02 1.15D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.25D-14 1.00D-09 XBig12= 2.22D+02 4.02D+00. 165 vectors produced by pass 2 Test12= 2.25D-14 1.00D-09 XBig12= 4.20D-01 5.51D-02. 165 vectors produced by pass 3 Test12= 2.25D-14 1.00D-09 XBig12= 2.09D-04 1.06D-03. 93 vectors produced by pass 4 Test12= 2.25D-14 1.00D-09 XBig12= 2.08D-08 1.22D-05. 7 vectors produced by pass 5 Test12= 2.25D-14 1.00D-09 XBig12= 2.71D-12 1.03D-07. 3 vectors produced by pass 6 Test12= 2.25D-14 1.00D-09 XBig12= 1.35D-15 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 763 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.192 -2.517 235.928 -6.976 8.234 199.615 485.055 -6.246 490.285 -19.015 54.204 397.860 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6487.600S 2017-06-20T13:22:43.000+02:00 -18.80875 -18.76720 -18.76243 -18.73979 -10.03241 -10.00128 -9.97572 -9.96888 -9.93780 -9.93616 -9.93613 -9.92839 -9.92709 -9.91913 -9.91874 -9.91583 -9.91429 -9.91358 -9.90859 -9.90665 -9.90421 -9.90397 -9.90125 -9.90116 -9.90099 -9.90013 -9.88055 -1.01242 -0.96102 -0.93267 -0.93161 -0.81049 -0.79287 -0.74504 -0.73128 -0.71431 -0.70668 -0.69300 -0.67810 -0.67124 -0.65533 -0.63458 -0.61905 -0.59922 -0.57989 -0.56640 -0.56082 -0.54187 -0.52967 -0.51278 -0.49827 -0.47338 -0.46265 -0.46095 -0.45318 -0.44722 -0.44322 -0.43052 -0.42268 -0.41459 -0.41184 -0.40961 -0.39867 -0.39410 -0.38696 -0.38447 -0.38325 -0.38134 -0.37824 -0.37341 -0.36676 -0.36366 -0.35776 -0.35589 -0.35261 -0.34755 -0.34575 -0.33513 -0.33112 -0.32946 -0.32676 -0.32480 -0.31837 -0.31326 -0.31113 -0.30696 -0.30144 -0.29402 -0.29014 -0.28407 -0.27554 -0.26679 -0.26360 -0.23720 -0.23122 -0.23005 -0.21370 -0.21266 -0.18713 -0.10654 -0.08751 -0.04589 -0.02373 -0.00080 0.01795 0.04190 0.06312 0.06649 0.07726 0.07820 0.08660 0.08982 0.09760 0.09936 0.10600 0.10771 0.11116 0.11432 0.11667 0.12425 0.12711 0.12894 0.13325 0.13433 0.13612 0.13936 0.14193 0.14411 0.14859 0.15315 0.15689 0.15943 0.16320 0.16389 0.16666 0.16810 0.17190 0.17397 0.17946 0.18242 0.18837 0.18935 0.19144 0.19975 0.20321 0.20559 0.20949 0.21365 0.22003 0.22312 0.22929 0.23396 0.23828 0.23982 0.24318 0.25269 0.25612 0.26076 0.26260 0.26442 0.27169 0.27493 0.28113 0.28948 0.29388 0.30043 0.30497 0.31034 0.31080 0.31494 0.32233 0.32362 0.33441 0.34278 0.34406 0.34920 0.35378 0.35879 0.36755 0.37182 0.37303 0.37911 0.38347 0.38818 0.39376 0.39923 0.40834 0.41028 0.41650 0.42332 0.42948 0.43363 0.43868 0.44017 0.44657 0.45069 0.45651 0.46301 0.46986 0.47714 0.48848 0.49510 0.50120 0.51208 0.51468 0.52180 0.52287 0.52947 0.53065 0.53979 0.55519 0.55836 0.56122 0.56743 0.57446 0.58141 0.59267 0.61529 0.61994 0.62850 0.62883 0.63794 0.64263 0.65889 0.66582 0.67430 0.68632 0.69524 0.70730 0.72250 0.73469 0.74390 0.76488 0.79610 0.79814 0.81767 0.82161 0.83588 0.84685 0.84835 0.85206 0.87005 0.87419 0.88011 0.88915 0.91346 0.91999 0.92415 0.93470 0.94362 0.95072 0.95588 0.96312 0.97528 0.98787 0.99266 0.99514 1.00679 1.01909 1.02554 1.04077 1.05400 1.05987 1.07403 1.08109 1.08306 1.09711 1.10317 1.10690 1.12867 1.13587 1.14889 1.15410 1.16238 1.16972 1.17444 1.18888 1.20700 1.21332 1.22348 1.23216 1.25075 1.27442 1.29301 1.30408 1.32069 1.34331 1.35840 1.38347 1.39993 1.43258 1.46751 1.49524 1.50834 1.55802 1.63911 1.68825 1.70580 1.73088 22.34479 22.36913 22.41497 22.50317 22.54991 22.55545 22.56535 22.58334 22.60120 22.60720 22.61208 22.61810 22.63456 22.66595 22.67186 22.67864 22.68401 22.71478 22.72559 22.74228 22.75277 22.75593 22.79695 41.50558 41.52262 41.54519 41.56755 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.205859 -0.235205 -0.241413 -0.243456 -0.154750 -0.238747 0.206750 0.391334 0.030087 -0.534730 -0.471382 -0.568556 0.301407 -0.424040 0.567798 -0.638460 -0.800214 -0.481615 -0.357548 -0.755615 -0.564065 -0.578007 0.090572 0.177985 -0.408747 0.302795 -0.753159 0.227812 0.206735 0.248033 0.233216 0.217586 0.235656 0.228313 0.244277 0.240872 0.214122 0.244077 0.262703 0.205888 0.224788 0.228763 0.208474 0.243007 0.234055 0.233669 0.215343 0.248750 0.229439 0.254511 0.246864 0.257928 0.262699 0.246869 0.242394 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 27 O O O O C C C C C C C C C C C C C C C C C C C C C C C -0.205859 -0.235205 -0.241413 -0.243456 0.073061 -0.032012 0.206750 0.391334 0.030087 -0.053481 -0.018140 -0.095966 0.301407 -0.183168 0.567798 -0.180261 -0.106837 -0.044379 -0.114541 -0.072548 -0.085876 -0.323496 0.090572 0.177985 0.096046 0.302795 -0.001196 0.00000 -1.21499826e+00 2.10338773e+00 7.93741430e-01 3.30191501e+02 -2.51678755e+00 2.35927752e+02 -6.97642263e+00 8.23367376e+00 1.99615224e+02 -10.8148 -0.0008 -0.0005 0.0003 4.3691 7.1140 14.3031 23.5816 27.9676 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9065 23.4760 27.7884 36.2264 53.5222 57.9430 84.1669 86.3311 95.8257 129.8966 152.2608 163.0661 170.0678 186.9126 193.8691 198.6520 226.1998 239.3715 252.6752 258.9075 265.0283 268.1454 268.9877 282.5653 314.1992 328.2615 334.3735 369.7236 387.0050 405.6090 420.1352 432.2834 446.6568 459.8653 475.7491 512.3793 522.7519 531.8482 553.3391 557.2841 590.2619 598.5728 615.1191 627.3663 651.8983 656.0534 679.4236 702.6475 738.4281 775.2704 787.3587 796.2604 804.4992 818.4995 822.1560 838.4601 851.3270 876.1951 890.4222 903.0896 924.0570 928.1726 932.8737 950.4518 959.2559 971.2384 983.4714 1000.0978 1004.8641 1009.6881 1023.3115 1032.4761 1039.8554 1042.1097 1045.6546 1053.3882 1074.5954 1085.2358 1104.2889 1109.4089 1125.4580 1138.4312 1144.9142 1151.3551 1155.5353 1182.2297 1192.3692 1196.8747 1204.0847 1218.6717 1227.6984 1231.8480 1239.1709 1253.7058 1270.1605 1272.3597 1278.8046 1284.7875 1298.2386 1316.7185 1319.1001 1321.8945 1326.9208 1333.5891 1338.5798 1343.9839 1346.9802 1350.4191 1370.9319 1379.5639 1384.8066 1387.7952 1418.4009 1446.3305 1447.6018 1451.2325 1453.0611 1454.7267 1463.1620 1464.4358 1466.9184 1471.7757 1473.7328 1487.1342 1490.8377 1583.2220 1584.8760 1602.0964 1623.0699 1665.4817 1672.5077 2916.2040 2941.6537 2947.1617 2955.3151 2962.9295 2979.7379 2980.0000 2983.8472 2984.3797 2986.3729 3006.7125 3008.7752 3029.3703 3032.3082 3038.8534 3045.4918 3047.5711 3062.5050 3070.9252 3083.4741 3084.3277 3095.5195 3097.1179 3101.2269 3119.4315 3131.9296 3142.2377 3146.8056 4.2332 6.3842 5.7732 3.9213 4.4509 4.5723 1.2646 5.2548 3.1168 3.3673 4.3941 3.9943 3.4760 3.1104 2.6682 1.3521 3.0110 1.3892 2.2912 2.5262 2.3902 1.9800 2.6554 2.7332 5.9180 3.0419 2.6922 3.4633 2.9003 3.2622 3.2883 3.7319 3.7103 3.2346 3.7834 3.4833 3.7634 2.5222 3.4059 3.2460 3.3735 3.9359 4.9295 3.9859 3.9992 4.2031 2.9135 3.0680 5.0576 2.1872 3.9907 2.3953 2.4483 1.9439 1.5049 1.9691 2.6001 1.8737 1.8079 2.1330 2.1963 1.9469 1.8230 2.0164 2.0248 2.2121 2.1636 2.1634 2.1964 2.1116 2.0010 3.6253 2.0165 1.7200 2.3189 2.1396 2.2199 2.2549 1.6939 2.5773 1.5472 1.8787 1.8271 2.2144 1.8245 1.6321 2.3121 2.7171 1.6438 1.8117 2.1902 1.5642 1.1535 1.5313 1.4610 1.3855 2.0211 1.3643 1.8440 1.4198 1.4184 1.4767 1.7160 1.6281 1.8115 1.9484 1.7789 1.4416 1.5439 1.2274 1.2402 1.2243 1.1077 1.0971 1.0787 1.0840 1.0546 1.0552 1.0764 1.0786 1.0777 1.0554 1.0753 1.0583 1.0592 8.8979 10.0321 7.4557 7.7815 9.3951 7.5774 1.0811 1.0674 1.0694 1.0675 1.0799 1.0648 1.0415 1.0562 1.0381 1.0568 1.0597 1.0381 1.0935 1.0925 1.0940 1.1012 1.1019 1.0959 1.0985 1.0989 1.1003 1.1006 1.0986 1.0953 1.0913 1.0893 1.1021 1.0953 0.0005 0.0021 0.0026 0.0030 0.0075 0.0090 0.0053 0.0231 0.0169 0.0335 0.0600 0.0626 0.0592 0.0640 0.0591 0.0314 0.0908 0.0469 0.0862 0.0998 0.0989 0.0839 0.1132 0.1286 0.3442 0.1931 0.1773 0.2789 0.2559 0.3162 0.3420 0.4109 0.4361 0.4030 0.5045 0.5388 0.6059 0.4203 0.6144 0.5940 0.6925 0.8309 1.0989 0.9243 1.0014 1.0659 0.7924 0.8924 1.6248 0.7745 1.4576 0.8948 0.9336 0.7673 0.5993 0.8156 1.1103 0.8475 0.8445 1.0250 1.1050 0.9882 0.9347 1.0732 1.0977 1.2294 1.2330 1.2749 1.3067 1.2684 1.2346 2.2769 1.2847 1.1005 1.4939 1.3988 1.5103 1.5647 1.2171 1.8690 1.1546 1.4345 1.4111 1.7295 1.4354 1.3440 1.9367 2.2933 1.4042 1.5853 1.9450 1.3985 1.0436 1.4181 1.3887 1.3215 1.9473 1.3269 1.8312 1.4503 1.4541 1.5203 1.7801 1.7059 1.9124 2.0735 1.9017 1.5489 1.7096 1.3763 1.4013 1.3893 1.3130 1.3522 1.3319 1.3451 1.3120 1.3157 1.3577 1.3629 1.3663 1.3470 1.3760 1.3790 1.3871 13.1408 14.8468 11.2749 12.0778 15.3543 12.4884 5.4168 5.4420 5.4728 5.4933 5.5856 5.5703 5.4495 5.5404 5.4475 5.5531 5.6445 5.5369 5.9128 5.9185 5.9522 6.0177 6.0296 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