Gaussian 09 GINC-KIMIK2032 CBGUSER 000131430 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 372.20779999999974 0 1 AuxInfo=1/0/N:21,16,19,14,25,26,24,15,23,17,13,27,22,18,20,28,9,11,12,10,8,7,5,6,4,1,2,3/E:(18,19)/CRV:12.3,13.3,14.3,15.3,16.3,20.2,24.1,25.1,26.1,28.1/rA:56O1OO1O1OO1NNNN2NNCCCCCC3CC3CC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s7;s13;s7;s14s15;s8;s1s7s17;s17;s2s3s13;s19;s4s8;s9s22;s10s21;s23;s25;s5s6s26;s10s11s12;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s8;s21;s21;s23;s24;s24;s25;s25;s2;s26;s26;s9;s9;s5;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-490.inp" -scrdir="/scratch/" chk=000131430.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 000131430 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 16 16 16 16 16 16 14 14 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 2 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 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 1 2 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 19 19 19 21 21 21 22 23 23 24 24 25 25 25 26 26 26 18 20 47 20 22 27 52 27 13 15 18 17 22 39 23 50 51 24 28 28 53 54 28 55 56 14 20 29 16 30 31 16 32 33 34 35 18 19 36 21 37 38 24 40 41 23 25 42 43 44 26 45 46 27 48 49 1.2322 1.3555 0.981 1.2221 1.2294 1.3559 0.9809 1.2244 1.457 1.4607 1.3861 1.4452 1.3872 1.0159 1.4641 1.0194 1.0196 1.4637 1.2967 1.3771 1.0144 1.0137 1.375 1.0141 1.0142 1.5244 1.4991 1.0952 1.5267 1.0941 1.0969 1.5211 1.0954 1.0929 1.0935 1.0964 1.5078 1.5268 1.0929 1.5337 1.0969 1.0977 1.5251 1.0965 1.0967 1.5257 1.5361 1.0948 1.0969 1.0966 1.5285 1.0979 1.0983 1.5084 1.0954 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 27 13 13 15 17 17 22 23 23 50 24 28 28 53 28 28 55 7 7 7 14 14 20 13 13 13 16 16 30 7 7 7 16 16 32 14 14 14 15 15 34 8 8 8 18 18 19 1 1 7 17 17 17 21 21 37 2 2 3 19 19 19 24 24 40 4 4 8 9 9 9 22 22 25 10 10 10 21 21 43 23 23 23 26 26 45 25 25 25 27 27 48 5 5 6 10 10 11 2 5 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 47 52 15 18 18 22 39 39 50 51 51 28 53 54 54 55 56 56 14 20 29 20 29 29 16 30 31 30 31 31 16 32 33 32 33 33 15 34 35 34 35 35 18 19 36 19 36 36 7 17 17 21 37 38 37 38 38 3 13 13 24 40 41 40 41 41 8 23 23 22 25 42 25 42 42 21 43 44 43 44 44 26 45 46 45 46 46 27 48 49 48 49 49 6 26 26 11 12 12 111.9318 111.9278 111.1441 122.4965 125.9417 123.2199 117.5548 119.0924 109.6118 109.561 106.1054 116.7504 120.9937 122.2585 116.7477 121.5372 121.0817 117.3811 104.7166 107.1463 109.5973 111.7896 113.2953 109.9784 103.4402 113.7443 109.7523 112.2245 109.2516 108.3102 104.8667 108.0956 111.2042 110.499 112.6552 109.3671 103.285 112.9008 109.9113 112.6042 110.1056 107.9875 103.7224 111.5982 107.1111 112.2273 111.5617 110.3452 124.1345 120.3391 115.5246 112.0671 109.6924 109.474 109.2428 109.9905 106.2023 124.2657 110.6801 125.054 112.4459 109.5165 109.7819 108.9222 108.8959 107.1308 125.0739 122.5155 112.3971 106.4064 109.2942 108.0035 112.304 110.7323 109.9433 109.8924 110.554 110.308 109.075 108.4452 108.518 113.5941 109.4506 109.815 109.5402 107.6829 106.505 111.9698 109.9388 110.2461 107.5878 109.2744 107.6955 123.2813 112.8851 123.8214 127.864 120.3084 111.8276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 47 52 52 15 15 15 18 18 18 13 13 13 18 18 18 13 13 15 15 22 22 22 39 39 39 17 17 39 39 50 50 50 51 51 51 28 28 28 24 24 53 53 54 54 55 55 56 56 7 7 7 20 20 20 29 29 29 7 7 14 14 29 29 13 13 13 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 19 19 36 36 8 8 8 18 18 18 36 36 36 17 17 17 37 37 37 38 38 38 19 19 19 40 40 40 41 41 41 4 4 4 8 8 8 9 9 9 22 22 22 42 42 42 23 23 23 45 45 45 46 46 46 25 25 48 48 49 49 2 2 5 5 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 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 20 20 27 27 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 17 17 17 17 17 17 22 22 22 22 23 23 23 23 23 23 24 24 24 28 28 28 28 28 28 28 28 28 28 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 3 13 6 26 14 20 29 14 20 29 16 32 33 16 32 33 1 17 1 17 18 19 36 18 19 36 4 23 4 23 22 25 42 22 25 42 21 43 44 11 12 10 12 10 12 10 11 10 11 16 30 31 16 30 31 16 30 31 2 3 2 3 2 3 15 34 35 15 34 35 15 34 35 14 34 35 14 34 35 14 34 35 1 7 1 7 1 7 21 37 38 21 37 38 21 37 38 24 40 41 24 40 41 24 40 41 10 43 44 10 43 44 10 43 44 9 25 42 9 25 42 26 45 46 26 45 46 26 45 46 27 48 49 27 48 49 27 48 49 5 6 5 6 5 6 0.0228 179.9079 0.3659 179.1364 -11.2462 107.6141 -133.0855 161.74 -79.3997 39.9007 -11.2032 106.6959 -133.2391 176.1051 -65.9958 54.0692 8.0834 -172.4204 179.9969 -0.5069 -85.9153 153.0556 32.1835 89.8501 -31.1789 -152.051 -0.0038 -178.6862 -175.7075 5.6102 179.5039 58.0205 -61.5678 -64.4477 174.069 54.4806 179.946 59.492 -60.537 0.0023 -179.9998 179.9754 -0.0227 0.0596 -179.9384 -179.9353 0.0629 -0.0232 179.975 28.9301 150.9338 -87.5575 -86.7448 35.2588 156.7675 148.3138 -89.6826 31.8261 150.225 -29.8909 -95.5924 84.2917 31.1702 -148.9458 -35.5086 -157.4104 81.9551 -158.5237 79.5745 -41.0601 81.3322 -40.5696 -161.2041 28.8788 150.9797 -88.4483 -87.374 34.727 155.2989 149.9637 -87.9354 32.6366 -35.319 145.1641 85.2858 -94.231 -150.2895 30.1937 -65.392 173.0875 56.926 178.6704 57.1499 -59.0115 53.5744 -67.9461 175.8925 -178.9354 -57.6918 59.6687 -57.157 64.0865 -178.553 59.0411 -179.7154 -62.3549 -60.5446 60.7999 178.8073 177.8727 -60.7828 57.2246 61.3559 -177.2996 -59.2922 -62.5212 57.022 -179.6474 116.1999 -124.2569 -0.9262 176.0372 -61.1897 55.3939 58.1933 -179.0336 -62.45 -65.5783 57.1948 173.7784 61.9735 -178.4921 -59.9088 -60.7503 58.7842 177.3674 -176.19 -56.6555 61.9277 -148.7291 30.0337 90.3652 -90.872 -26.2915 152.4713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 310 336 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 56 56 56 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= 25200 NPrTT= 127932 LenC2= 20485 LenP2D= 60776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.41D-03 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 61 out of a maximum of 310 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00198 0.00356 0.00377 0.00433 0.00498 0.00546 0.00614 0.00661 0.00689 0.00777 0.00806 0.01026 0.01089 0.01291 0.01643 0.01878 0.01997 0.02081 0.02243 0.02279 0.02335 0.02416 0.02466 0.02743 0.03021 0.03135 0.03451 0.03576 0.03657 0.03801 0.03969 0.04079 0.04110 0.04416 0.04560 0.04696 0.04818 0.04858 0.04941 0.05040 0.05151 0.05236 0.05284 0.05413 0.05591 0.05779 0.05914 0.06143 0.06246 0.06561 0.06659 0.06786 0.06883 0.06981 0.07116 0.07236 0.07486 0.08439 0.08531 0.08591 0.08929 0.09311 0.09638 0.10703 0.10953 0.11166 0.12220 0.12589 0.13239 0.13507 0.13774 0.14004 0.15497 0.15628 0.15924 0.16015 0.16116 0.16163 0.16606 0.17601 0.18243 0.18971 0.19542 0.19862 0.21040 0.21208 0.22222 0.23043 0.23609 0.24051 0.24119 0.24544 0.24983 0.25072 0.25194 0.25441 0.25756 0.26280 0.26720 0.27574 0.27888 0.28603 0.29148 0.29289 0.29521 0.29679 0.30117 0.31089 0.31308 0.32043 0.32179 0.32920 0.33569 0.33753 0.33897 0.33955 0.33989 0.34032 0.34041 0.34052 0.34080 0.34089 0.34135 0.34202 0.34283 0.34313 0.34356 0.34430 0.34473 0.34560 0.34622 0.35073 0.35202 0.36103 0.36857 0.37196 0.41456 0.42415 0.43731 0.44724 0.45265 0.45408 0.45761 0.46220 0.47423 0.48901 0.50034 0.51058 0.51197 0.51289 0.51693 0.53642 0.55173 0.68392 0.84182 0.90555 0.92187 0.94188 1.05012 1.42736 4.28671 RFO step: Lambda=-8.62618421D-08. 1 2 3 0.00210943 0.00000154 0.00000000 0.00000075 0.00000035 0.00000035 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 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 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 2.40604 2.65176 1.88120 2.35869 2.43268 2.65169 1.88184 2.36866 2.78376 2.81560 2.60916 2.78985 2.57148 2.07911 2.84881 1.94535 1.94362 2.78581 2.50674 2.64312 1.92094 1.91910 2.60954 1.92493 2.00507 2.94299 2.89642 2.08350 2.92861 2.08261 2.08691 2.92702 2.08985 2.08741 2.08405 2.08770 2.93456 2.93609 2.09262 2.93646 2.09165 2.09119 2.92464 2.09339 2.09348 2.93392 2.92172 2.09272 2.10996 2.10683 2.91130 2.09475 2.08790 2.86119 2.09168 2.08892 1.90469 1.90335 1.96260 2.07947 2.21922 2.08529 2.02653 2.16895 1.94589 1.96661 1.92222 2.10193 2.10895 2.09828 2.07060 2.09215 2.04571 2.10459 1.80670 1.94079 1.92753 1.94392 1.97076 1.87511 1.79818 1.96476 1.89231 1.98358 1.92971 1.89273 1.80978 1.89597 1.94271 1.96219 1.94267 1.90868 1.81137 1.96572 1.92317 1.94994 1.92345 1.88979 1.93205 1.93966 1.90265 1.86324 1.91496 1.91096 2.11815 2.10476 2.05749 2.03066 1.85813 1.87686 1.91202 1.92163 1.85589 2.13363 1.92086 2.22806 1.99073 1.89876 1.93112 1.87500 1.90019 1.86298 2.15006 2.10996 2.02306 1.91784 1.94668 1.87118 1.93955 1.88878 1.89750 1.92707 1.94978 1.94117 1.87779 1.89988 1.86566 1.98522 1.88933 1.89668 1.90309 1.89132 1.89659 1.98048 1.93383 1.91881 1.87400 1.90900 1.84213 2.11931 1.93912 2.22471 2.16429 2.09068 2.02786 0.02665 3.13257 -0.02767 3.12341 -0.25686 1.83218 -2.37096 2.67730 -1.51684 0.56320 -0.14422 1.94613 -2.23455 -3.05817 -0.96782 1.13469 0.06487 3.12676 2.96532 -0.25598 -1.00011 -3.06754 1.10786 2.21294 0.14551 -1.96227 -0.03718 3.08957 3.02674 -0.12969 2.49240 0.33347 -1.74189 0.32059 -1.83834 2.36948 -2.94652 1.24771 -0.83539 -0.18141 2.93076 2.82127 -0.29186 -0.20783 2.96222 2.66062 -0.50815 -0.18010 2.93431 0.55031 2.69405 -1.49519 -1.53659 0.60715 2.70110 2.63498 -1.50446 0.58948 2.84698 -0.33272 -1.43081 1.67267 0.73587 -2.44384 -0.64378 -2.75575 1.41531 -2.77490 1.39632 -0.71581 1.37509 -0.73687 -2.84901 0.48755 2.61008 -1.57135 -1.55705 0.56549 2.66724 2.57790 -1.58275 0.51901 -1.05455 2.16611 1.05874 -2.00378 3.12799 0.06546 -0.98213 -3.11833 1.18150 -3.09058 1.05640 -0.92694 1.12075 -1.01545 -2.99880 1.68782 -2.50279 -0.46149 -2.48766 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0.00000 0.00006 0.00000 -0.00005 -0.00011 -0.00013 0.00010 -0.00012 0.00010 0.00018 0.00007 -0.00002 0.00001 0.00007 -0.00012 -0.00001 0.00004 0.00000 -0.00017 0.00004 0.00005 0.00004 0.00006 0.00009 0.00006 0.00013 -0.00015 -0.00021 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00011 -0.00003 -0.00015 -0.00031 0.00057 0.00069 0.00062 0.00062 0.00073 0.00066 -0.00060 -0.00063 -0.00067 -0.00062 -0.00065 -0.00069 0.00008 0.00021 0.00012 0.00025 -0.00023 -0.00014 -0.00018 0.00010 0.00018 0.00014 -0.00002 -0.00012 -0.00035 -0.00045 0.00038 0.00071 0.00050 -0.00004 0.00028 0.00008 0.00150 0.00139 0.00141 -0.00037 -0.00029 0.00031 0.00023 0.00011 0.00003 0.00014 0.00022 0.00011 0.00019 -0.00031 -0.00039 -0.00039 -0.00034 -0.00042 -0.00042 -0.00029 -0.00037 -0.00037 -0.00074 -0.00088 -0.00068 -0.00082 -0.00073 -0.00087 -0.00004 -0.00003 -0.00008 -0.00004 -0.00002 -0.00008 0.00005 0.00006 0.00000 0.00036 0.00034 0.00040 0.00031 0.00029 0.00035 0.00042 0.00041 0.00046 -0.00040 -0.00053 -0.00058 -0.00071 -0.00040 -0.00052 0.00000 0.00001 0.00005 0.00014 0.00016 0.00020 -0.00002 -0.00001 0.00003 -0.00021 -0.00018 -0.00020 -0.00019 -0.00016 -0.00018 -0.00020 -0.00017 -0.00019 -0.00056 -0.00050 -0.00054 -0.00055 -0.00049 -0.00053 -0.00048 -0.00042 -0.00046 0.00270 0.00237 0.00259 0.00280 0.00248 0.00269 -0.00065 -0.00057 -0.00062 -0.00033 -0.00025 -0.00030 -0.00050 -0.00042 -0.00046 0.00049 0.00077 0.00060 0.00043 0.00071 0.00054 0.00034 0.00062 0.00045 -0.00110 -0.00127 -0.00134 -0.00151 -0.00109 -0.00126 2.40605 2.65162 1.88119 2.35871 2.43262 2.65179 1.88184 2.36860 2.78380 2.81545 2.60913 2.78988 2.57152 2.07898 2.84862 1.94529 1.94360 2.78578 2.50670 2.64314 1.92093 1.91911 2.60948 1.92493 2.00492 2.94293 2.89642 2.08351 2.92863 2.08262 2.08690 2.92699 2.08985 2.08742 2.08404 2.08770 2.93459 2.93612 2.09260 2.93645 2.09165 2.09118 2.92471 2.09337 2.09348 2.93399 2.92173 2.09267 2.10993 2.10685 2.91122 2.09475 2.08788 2.86112 2.09167 2.08898 1.90475 1.90328 1.96265 2.07935 2.21930 2.08550 2.02670 2.16855 1.94602 1.96693 1.92228 2.10212 2.10917 2.09814 2.07054 2.09244 2.04597 2.10407 1.80671 1.94077 1.92756 1.94402 1.97070 1.87505 1.79822 1.96478 1.89235 1.98349 1.92974 1.89270 1.80976 1.89604 1.94276 1.96215 1.94272 1.90859 1.81131 1.96573 1.92316 1.94996 1.92344 1.88983 1.93197 1.93952 1.90265 1.86329 1.91504 1.91106 2.11811 2.10471 2.05758 2.03068 1.85816 1.87679 1.91198 1.92170 1.85587 2.13367 1.92086 2.22800 1.99090 1.89868 1.93117 1.87498 1.90005 1.86298 2.15012 2.10996 2.02301 1.91773 1.94655 1.87128 1.93943 1.88888 1.89768 1.92714 1.94976 1.94118 1.87786 1.89977 1.86565 1.98526 1.88933 1.89652 1.90313 1.89136 1.89662 1.98053 1.93392 1.91887 1.87413 1.90885 1.84192 2.11931 1.93911 2.22472 2.16428 2.09069 2.02787 0.02676 3.13254 -0.02782 3.12311 -0.25629 1.83287 -2.37034 2.67792 -1.51611 0.56386 -0.14482 1.94550 -2.23522 -3.05880 -0.96847 1.13400 0.06495 3.12697 2.96544 -0.25572 -1.00034 -3.06769 1.10767 2.21304 0.14570 -1.96213 -0.03720 3.08945 3.02640 -0.13014 2.49278 0.33418 -1.74139 0.32054 -1.83806 2.36956 -2.94502 1.24910 -0.83399 -0.18178 2.93048 2.82158 -0.29164 -0.20772 2.96224 2.66076 -0.50794 -0.17998 2.93451 0.55000 2.69366 -1.49558 -1.53693 0.60673 2.70068 2.63469 -1.50484 0.58911 2.84624 -0.33360 -1.43149 1.67185 0.73514 -2.44470 -0.64382 -2.75577 1.41523 -2.77494 1.39630 -0.71589 1.37514 -0.73681 -2.84900 0.48790 2.61042 -1.57095 -1.55674 0.56578 2.66759 2.57833 -1.58234 0.51947 -1.05495 2.16558 1.05817 -2.00449 3.12759 0.06494 -0.98213 -3.11832 1.18156 -3.09043 1.05656 -0.92675 1.12073 -1.01546 -2.99877 1.68761 -2.50297 -0.46169 -2.48784 -0.39524 1.64604 -0.45278 1.63982 -2.60208 -1.13923 0.99271 3.00842 3.03808 -1.11316 0.90255 1.02688 -3.12437 -1.10866 -2.10805 0.05470 2.13712 1.04811 -3.07232 -0.98990 -2.92710 -0.80900 1.24784 1.20982 -2.95527 -0.89843 -0.86732 1.25077 -2.97557 1.23122 -2.94202 -0.91267 -0.87917 1.23078 -3.02307 -2.94083 -0.83088 1.19846 -3.13668 0.01494 1.00323 -2.12833 -0.98727 2.16435 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000013 0.008388 0.002109 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.067667e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 19 19 19 21 21 21 22 23 23 24 24 25 25 25 26 26 26 18 20 47 20 22 27 52 27 13 15 18 17 22 39 23 50 51 24 28 28 53 54 28 55 56 14 20 29 16 30 31 16 32 33 34 35 18 19 36 21 37 38 24 40 41 23 25 42 43 44 26 45 46 27 48 49 1.2732 1.4033 0.9955 1.2482 1.2873 1.4032 0.9958 1.2534 1.4731 1.49 1.3807 1.4763 1.3608 1.1002 1.5075 1.0294 1.0285 1.4742 1.3265 1.3987 1.0165 1.0155 1.3809 1.0186 1.061 1.5574 1.5327 1.1025 1.5498 1.1021 1.1043 1.5489 1.1059 1.1046 1.1028 1.1048 1.5529 1.5537 1.1074 1.5539 1.1069 1.1066 1.5477 1.1078 1.1078 1.5526 1.5461 1.1074 1.1165 1.1149 1.5406 1.1085 1.1049 1.5141 1.1069 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 27 13 13 15 17 17 22 23 23 50 24 28 28 53 28 28 55 7 7 7 14 14 20 13 13 13 16 16 30 7 7 7 16 16 32 14 14 14 15 15 34 8 8 8 18 18 19 1 1 7 17 17 17 21 21 37 2 2 3 19 19 19 24 24 40 4 4 8 9 9 9 22 22 25 10 10 10 21 21 43 23 23 23 26 26 45 25 25 25 27 27 48 5 5 6 10 10 11 2 5 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 47 52 15 18 18 22 39 39 50 51 51 28 53 54 54 55 56 56 14 20 29 20 29 29 16 30 31 30 31 31 16 32 33 32 33 33 15 34 35 34 35 35 18 19 36 19 36 36 7 17 17 21 37 38 37 38 38 3 13 13 24 40 41 40 41 41 8 23 23 22 25 42 25 42 42 21 43 44 43 44 44 26 45 46 45 46 46 27 48 49 48 49 49 6 26 26 11 12 12 109.1305 109.054 112.449 119.1447 127.1519 119.4782 116.1117 124.2716 111.4911 112.6782 110.1351 120.4318 120.8338 120.2228 118.6369 119.8713 117.2104 120.5839 103.5165 111.1989 110.4391 111.3786 112.9161 107.4359 103.0282 112.5725 108.4214 113.6509 110.564 108.4453 103.6928 108.6311 111.3093 112.4254 111.3067 109.3595 103.7839 112.6272 110.1894 111.7234 110.2053 108.2772 110.6983 111.1341 109.0138 106.756 109.7194 109.4902 121.3608 120.594 117.8855 116.348 106.4631 107.5362 109.5508 110.1011 106.3348 122.2478 110.0571 127.6585 114.0607 108.7907 110.6449 107.4294 108.8727 106.741 123.1894 120.892 115.913 109.8841 111.5365 107.2108 111.1279 108.219 108.7189 110.413 111.7142 111.2209 107.5893 108.8553 106.8946 113.7446 108.2505 108.672 109.039 108.3645 108.6664 113.473 110.8005 109.9395 107.3722 109.3774 105.5464 121.4275 111.1032 127.4667 124.0049 119.7873 116.1878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 47 47 52 52 15 15 15 18 18 18 13 13 13 18 18 18 13 13 15 15 22 22 22 39 39 39 17 17 39 39 50 50 50 51 51 51 28 28 28 24 24 53 53 54 54 55 55 56 56 7 7 7 20 20 20 29 29 29 7 7 14 14 29 29 13 13 13 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 19 19 36 36 8 8 8 18 18 18 36 36 36 17 17 17 37 37 37 38 38 38 19 19 19 40 40 40 41 41 41 4 4 4 8 8 8 9 9 9 22 22 22 42 42 42 23 23 23 45 45 45 46 46 46 25 25 48 48 49 2 2 5 5 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 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 20 20 27 27 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 17 17 17 17 17 17 22 22 22 22 23 23 23 23 23 23 24 24 24 28 28 28 28 28 28 28 28 28 28 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 3 13 6 26 14 20 29 14 20 29 16 32 33 16 32 33 1 17 1 17 18 19 36 18 19 36 4 23 4 23 22 25 42 22 25 42 21 43 44 11 12 10 12 10 12 10 11 10 11 16 30 31 16 30 31 16 30 31 2 3 2 3 2 3 15 34 35 15 34 35 15 34 35 14 34 35 14 34 35 14 34 35 1 7 1 7 1 7 21 37 38 21 37 38 21 37 38 24 40 41 24 40 41 24 40 41 10 43 44 10 43 44 10 43 44 9 25 42 9 25 42 26 45 46 26 45 46 26 45 46 27 48 49 27 48 49 27 48 49 5 6 5 6 5 1.5267 179.4829 -1.5853 178.9585 -14.7169 104.9764 -135.8458 153.3979 -86.9088 32.269 -8.2633 111.5051 -128.0302 -175.2204 -55.452 65.0128 3.717 179.1503 169.9004 -14.6663 -57.3023 -175.7572 63.4756 126.7922 8.3374 -112.4299 -2.1305 177.0193 173.4197 -7.4305 142.804 19.1066 -99.8031 18.3683 -105.3291 135.7612 -168.8234 71.4888 -47.8646 -10.3939 167.9203 161.647 -16.7226 -11.908 169.7225 152.4425 -29.1149 -10.3188 168.1239 31.5303 154.3576 -85.6682 -88.0399 34.7874 154.7616 150.9732 -86.1995 33.7748 163.12 -19.0635 -81.9795 95.837 42.1621 -140.0215 -36.886 -157.8926 81.0911 -158.9899 80.0034 -41.0129 78.7869 -42.2198 -163.2361 27.9343 149.5466 -90.0317 -89.2122 32.4001 152.8217 147.7029 -90.6848 29.7369 -60.4214 124.1087 60.6616 -114.8083 179.2207 3.7507 -56.2718 -178.6674 67.6952 -177.077 60.5274 -53.11 64.2144 -58.1812 -171.8186 96.7052 -143.3993 -26.4413 -142.5323 -22.6368 94.3212 -25.9311 93.9644 -149.0776 -65.2409 56.9071 172.4009 174.101 -63.7511 51.7427 58.8629 -178.9891 -63.4953 -120.9374 2.9982 122.2996 59.8917 -176.1727 -56.8713 -167.6731 -46.3196 71.5313 69.3365 -169.31 -51.4591 -49.6656 71.6879 -170.4612 70.5154 -168.6093 -52.3267 -50.3977 70.4777 -173.2397 -168.5168 -47.6414 68.6412 -179.6558 0.9289 57.5575 -121.8578 -56.5044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.20779999999974 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0.00612 -0.00684 0.00877 0.00499 -0.00746 -0.00065 -0.00358 -0.00815 -0.01393 -0.00289 0.00361 -0.01012 -0.00439 -0.00098 -0.04433 0.01423 0.00218 0.00336 -0.00265 -0.00430 -0.00011 0.00038 0.00096 0.00030 -0.00175 -0.00011 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -6.2564 -4.0538 -0.9882 7.5201 -114.8556 -160.0621 -160.8717 -9.3369 -1.5787 -6.4938 30.4075 -14.7990 -15.6086 -9.3369 -1.5787 -6.4938 -375.3321 -67.7784 -127.8505 51.3459 -46.4648 -67.5030 -54.7785 -66.2783 22.3397 3.0631 -4934.4571 -6707.9962 -2038.4708 360.6850 492.2633 -301.0267 334.1271 -57.0618 -39.2263 -2509.6562 -1522.3575 -1483.8045 -134.5694 -80.0497 -200.6591 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.20779999999974 AuxInfo=1/0/N:21,16,19,14,25,26,24,15,23,17,13,27,22,18,20,28,9,11,12,10,8,7,5,6,4,1,2,3/E:(18,19)/CRV:12.3,13.3,14.3,15.3,16.3,20.2,24.1,25.1,26.1,28.1/rA:56O1OO1O1OO1NNNN2NNCCCCCC3CC3CC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s7;s13;s7;s14s15;s8;s1s7s17;s17;s2s3s13;s19;s4s8;s9s22;s10s21;s23;s25;s5s6s26;s10s11s12;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s8;s21;s21;s23;s24;s24;s25;s25;s2;s26;s26;s9;s9;s5;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1903550 0.1145183 0.0845997 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 317 317 317 317 317 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 25200 NPrTT= 127932 LenC2= 20781 LenP2D= 61997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 2.08D-03 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 320 320 320 320 320 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1403.87654918025 -1404.10606873493 -0.229519554676 -1404.34073396838 -0.234665233453 -1402.86059825609 1.480135712292 -1404.48320464409 -1.622606387999 -1404.61347195025 -0.130267306159 -1404.62592544657 -0.012453496325 -1404.62634284198 -0.000417395410 -1404.62639992841 -0.000057086430 -1404.62641961642 -0.000019688002 -1404.62672956327 -0.000309946849 -1404.62673464829 -0.000005085025 -1404.62673283745 0.000001810840 -1404.62673497183 -0.000002134383 -1404.62673503817 -0.000000066335 -1404.62673503967 -0.000000001498 -1404.62673503989 -0.000000000229 -1404.62673503995 -0.000000000053 -1404.62673504 18 1.400034850373e+03 -8.924159615681e+03 3.301447962543e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361382 IEndB= 361382 NGot= 939524096 MDV= 939292587 LenX= 939292587 LenY= 939179250 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.46144943e+00 -1.59490009e+00 -3.88777740e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 8 8 8 8 7 7 7 7 7 7 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 0.020213964 0.010202823 -0.047127667 0.025503897 -0.002018245 -0.014901732 -0.040602328 -0.017359964 -0.005653253 0.026270601 -0.028601389 0.034726462 0.011073469 -0.023203585 -0.007331356 -0.025246418 0.040863829 -0.015596929 0.001615350 0.011481453 -0.000122863 -0.007031887 0.019625362 0.014648053 -0.002948779 0.011145944 0.009691330 0.014855501 0.003853171 0.001511396 -0.018748742 -0.011626361 0.016705832 -0.007469126 0.007632212 -0.026118141 0.001735833 0.014570881 -0.006794318 0.009154614 -0.005860084 0.008275877 -0.005512787 0.007325763 0.011121571 -0.005813797 -0.009668961 0.001112785 0.001319096 0.005556907 0.003394156 -0.005883618 -0.040856135 0.034884745 -0.004370502 0.002214527 0.000496412 0.017392085 0.010558731 0.005302556 0.001559964 -0.001367674 -0.001981283 -0.027594249 0.016833060 -0.039583994 0.006419497 0.004337450 0.003174504 0.004537604 0.005546272 -0.006175442 0.004761175 0.000310990 0.001053907 -0.002992804 -0.005855912 0.000152766 0.017182449 -0.014010260 0.022766323 0.002045075 0.003734118 -0.008767736 0.004417292 0.000312777 -0.004383731 0.003495384 -0.003047116 -0.003555539 0.005255796 0.002652124 0.000421672 -0.000135174 0.003436843 0.010390227 -0.006681520 -0.001068162 0.002225471 0.001072898 -0.001091696 0.005495587 -0.003576991 -0.003429740 -0.001792264 0.001650672 -0.002395154 0.007326902 -0.000151934 -0.007393096 0.000263202 -0.002729609 0.001500800 -0.004999726 0.000048038 0.002241603 -0.004094426 0.002021218 -0.001920891 0.008350515 0.000227198 0.006023975 -0.000703484 -0.002832155 -0.003904229 -0.016767809 -0.001722518 -0.012629740 0.004807114 -0.006781230 0.003495002 0.010660487 -0.002366010 0.005835528 -0.002114613 -0.001565743 -0.002281884 0.006563844 -0.005331913 -0.005541475 -0.009220870 0.007408945 0.001073761 -0.001121403 0.001872080 -0.005614988 -0.000871075 0.006699766 0.011620904 0.000658546 -0.008502993 -0.004912426 0.008906874 -0.007628612 0.002110934 -0.009223814 -0.002043104 -0.000904780 0.000533821 0.003063704 0.000691136 0.000452896 -0.000885522 0.000109630 -0.001108992 0.004276900 -0.000334560 0.004036626 0.047127667 0.012131532 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1404.68924990402 -1404.68929906178 -0.000049157765 -1404.68929766799 0.000001393799 -1404.68929943387 -0.000001765880 -1404.68929947134 -0.000000037469 -1404.68929948702 -0.000000015681 -1404.68929949076 -0.000000003743 -1404.68929949085 -0.000000000095 -1404.68929949084 0.000000000011 -1404.68929949 9 1.398210751147e+03 -8.989919897556e+03 3.335893053098e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361382 IEndB= 361382 NGot= 939524096 MDV= 939292587 LenX= 939292587 LenY= 939179250 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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22.682479 22.687581 22.691408 31.432372 31.491992 31.541702 31.552494 31.570444 31.612934 41.460899 41.463467 41.538046 41.545664 41.591471 41.640107 29.116098 29.116026 29.117025 29.117266 29.117610 29.117305 22.045114 22.047055 22.048854 22.043285 22.045699 22.046712 15.958319 15.957014 15.961491 15.956306 15.957005 15.957249 15.958101 15.957718 15.958235 15.959232 15.957222 15.955512 15.957350 15.957300 15.957682 15.957040 2.508837 2.509011 2.692284 2.852340 2.475578 2.461345 1.859062 2.023073 1.924205 1.924290 2.021771 1.909599 1.627071 1.504535 1.512946 1.534032 1.631054 1.631803 1.665813 1.619883 1.689061 1.691784 1.532969 1.545599 1.615125 1.481193 1.441634 1.524608 1.414430 1.350797 1.277702 1.279395 1.457709 1.396813 1.309396 1.385646 1.419439 1.842349 1.344429 1.973966 1.711046 1.750495 1.209059 1.413219 1.374959 1.568689 1.468746 1.428700 1.443500 1.511685 1.593131 1.582346 1.998332 1.662255 1.628539 1.888660 1.724026 1.599335 1.440198 1.377171 1.550464 1.436612 1.329917 1.495053 1.317653 1.415656 1.601568 2.387269 2.378649 2.403290 2.410345 1.674919 1.968488 1.851740 2.021080 2.053266 2.129440 2.129046 2.013434 2.301790 2.253029 2.072298 2.165347 1.918468 1.571538 1.538122 1.334054 1.310549 1.229658 1.254835 1.164415 1.327676 1.413699 1.264417 1.252826 1.388772 1.498631 1.316990 1.385506 1.686350 1.304153 1.295924 1.393884 1.409117 2.184263 1.506427 1.386619 1.475639 1.551105 1.430799 1.626734 1.436663 1.651032 1.479716 1.486734 1.666236 1.695324 1.388288 1.516886 1.581636 1.780225 1.662614 1.748554 1.561140 1.844086 1.655601 1.556961 1.520622 1.741505 1.829719 1.407809 1.719463 1.678422 1.274164 1.536157 1.692182 1.564763 1.788737 1.776601 1.621476 1.452807 1.494452 1.394191 1.497319 1.526333 1.488630 2.074368 1.787264 1.646223 1.998822 1.887882 1.843960 2.188043 2.133430 2.253840 1.888759 2.193503 1.985232 1.859657 2.080533 1.731518 1.779568 1.970814 2.053409 2.219609 2.271696 2.079370 2.520373 2.163417 2.692962 2.299439 2.678877 2.676099 2.050503 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57.406473 57.410421 57.408716 57.407715 57.404554 57.401543 57.391781 57.393386 57.371847 57.379166 57.381625 57.384432 80.071809 80.070724 80.072891 80.073248 80.070981 80.073255 105.854396 105.854511 105.842043 105.841177 105.844131 105.839494 1.398210751147D+03 PT59065.100S 2017-07-16T16:43:54.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13244 0.85921 0.96815 0.85234 1.12941 1.21837 1.05989 0.38670 0.39282 0.23436 1.13229 0.85941 0.95326 0.86699 1.20647 1.22560 1.04472 0.41143 0.45394 0.23583 1.13248 0.85920 0.97458 0.83797 1.07161 1.06904 1.25936 0.22092 0.35535 0.43656 1.13244 0.85923 0.97092 0.83534 1.09687 1.25726 1.05418 0.33591 0.39319 0.28702 1.13231 0.85938 0.95524 0.87069 1.21283 1.17970 1.07924 0.43177 0.37286 0.27366 1.13246 0.85923 0.97195 0.83709 1.07035 1.10345 1.23206 0.34093 0.27743 0.41773 1.15917 0.83100 0.82190 0.68263 1.06090 1.02635 1.00941 0.25117 0.16366 0.15042 1.15915 0.83105 0.82245 0.73297 1.07435 0.98047 1.06558 0.30054 0.15192 0.28205 1.15943 0.83090 0.84556 0.82674 1.03683 0.94539 1.07254 0.28726 0.18045 0.36195 1.15961 0.83054 0.86855 0.70568 1.00229 1.00994 0.95791 0.16978 0.31988 0.08004 1.15902 0.83146 0.81723 0.70996 0.97793 1.18347 1.01150 0.19929 0.51049 0.26614 1.15901 0.83143 0.81578 0.72029 0.99667 1.19212 0.98375 0.21193 0.51153 0.23276 1.17425 0.81405 0.73836 0.57574 0.87514 0.88603 0.88765 0.10555 0.07335 0.02710 1.17423 0.81418 0.72559 0.63960 0.90757 0.91243 0.86912 0.13192 0.19166 0.12890 1.17426 0.81423 0.73605 0.61590 0.95230 0.88989 0.82188 0.19252 0.10533 0.08184 1.17422 0.81421 0.72395 0.62882 0.87587 0.89203 0.92444 0.10256 0.12667 0.22298 1.17421 0.81397 0.72922 0.60432 0.91225 0.78875 0.95523 0.05963 -0.03491 0.13852 1.17444 0.81385 0.78753 0.22483 0.82545 0.83658 0.86320 0.13710 0.06735 0.06866 1.17423 0.81412 0.72404 0.63007 0.83958 0.91802 0.92817 0.04499 0.20932 0.17919 1.17458 0.81386 0.81371 0.18478 0.84546 0.77263 0.85101 0.08365 0.16873 0.11130 1.17427 0.81413 0.72734 0.59889 0.86184 0.91719 0.89538 0.04198 0.18585 0.15752 1.17448 0.81396 0.78927 0.23446 0.79607 0.91202 0.80221 0.10167 0.05910 0.10584 1.17429 0.81402 0.72952 0.61040 0.90943 0.86027 0.85444 0.17192 0.11467 0.04846 1.17428 0.81421 0.73152 0.64475 0.90552 0.92437 0.82900 0.15268 0.22004 0.08161 1.17425 0.81420 0.72616 0.61982 0.86998 0.90870 0.90006 0.10976 0.15422 0.15159 1.17419 0.81417 0.72708 0.64289 0.90772 0.94957 0.85507 0.15489 0.18926 0.08622 1.17461 0.81396 0.81245 0.20764 0.79328 0.80654 0.85798 0.16403 0.07482 0.12278 1.17440 0.81453 0.78647 0.13754 0.89248 0.81746 0.84270 0.11770 0.15714 0.01144 0.51246 0.17134 0.51632 0.23442 0.51625 0.23790 0.51888 0.23520 0.52151 0.23680 0.51708 0.24464 0.51621 0.23737 0.51861 0.22188 0.51744 0.27490 0.51125 0.22557 0.49605 0.18886 0.51942 0.29222 0.51694 0.26775 0.52629 0.23606 0.52108 0.28678 0.52202 0.26752 0.51523 0.26715 0.51129 0.23157 0.47877 0.14499 0.51163 0.24542 0.51022 0.21597 0.51056 0.22934 0.51198 0.23357 0.48017 0.14923 0.49793 0.20337 0.49402 0.16186 0.49967 0.21110 0.48929 0.18244 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O O O O N N N N N N 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 -0.233701 -0.389941 -0.217061 -0.222356 -0.367689 -0.242664 -0.156615 -0.400542 -0.547052 -0.104223 -0.666489 -0.655274 -0.157214 -0.495192 -0.384201 -0.485745 -0.141195 0.201017 -0.461739 0.180294 -0.374390 0.210905 -0.287428 -0.477981 -0.428742 -0.501050 0.171917 0.248132 0.316193 0.249259 0.245852 0.245918 0.241691 0.238282 0.246422 0.259501 0.207661 0.263178 0.315097 0.188359 0.215305 0.237651 0.192139 0.210459 0.217611 0.257146 0.376239 0.242951 0.273817 0.260100 0.254445 0.370606 0.298708 0.344128 0.289230 0.328270 0.00000 -18.70847 -14.01507 -14.01501 -13.99671 -13.98269 -13.98182 -13.95938 -10.03135 -10.02888 -9.99839 -9.97504 -9.97360 -9.94491 -9.93110 -9.92824 -9.92112 -9.91845 -9.90608 -9.90585 -9.89960 -9.89655 -9.88967 -9.88511 -1.01027 -1.00922 -0.93188 -0.92861 -0.92697 -0.91680 -0.88865 -0.84989 -0.82036 -0.80868 -0.78830 -0.78088 -0.72103 -0.71764 -0.70408 -0.68569 -0.65728 -0.63833 -0.59954 -0.59289 -0.57682 -0.55678 -0.54247 -0.53408 -0.52467 -0.50894 -0.50203 -0.49043 -0.47890 -0.47246 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0.000039690 -0.000016199 0.000054387 -0.000022831 0.000005689 -0.000002402 -0.000000639 0.000002583 -0.000003318 0.000002980 0.000002283 -0.000002386 -0.000002553 0.000011458 0.000000705 -0.000000375 -0.000001205 0.000003081 0.000003941 0.000002738 0.000004881 -0.000002736 -0.000000955 0.000004763 -0.000001266 -0.000001156 0.000003012 -0.000002482 -0.000000842 -0.000004498 0.000001198 0.000009103 -0.000000570 0.000007632 0.000009449 0.000011983 -0.000011621 0.000004352 0.000002250 0.000008407 0.000001460 0.000004067 -0.000001410 0.000003987 -0.000011638 0.000006314 0.000004370 0.000001784 0.000002592 -0.000001260 -0.000004856 0.000005707 -0.000003033 0.000000663 -0.000007238 -0.000011287 -0.000002622 -0.000003554 0.000000719 -0.000001061 0.000001067 0.000006178 -0.000007438 -0.000006124 0.000004629 -0.000008409 -0.000010519 -0.000011443 -0.000029955 -0.000013085 -0.000010308 0.000017745 0.000001194 -0.000008968 -0.000000018 -0.000005106 0.000000837 -0.000008905 -0.000014443 0.000003829 -0.000009411 0.000002755 0.000016881 0.000014457 0.000010693 -0.000029948 0.000025957 -0.000044213 372.20779999999974 AuxInfo=1/0/N:21,16,19,14,25,26,24,15,23,17,13,27,22,18,20,28,9,11,12,10,8,7,5,6,4,1,2,3/E:(18,19)/CRV:12.3,13.3,14.3,15.3,16.3,20.2,24.1,25.1,26.1,28.1/rA:56O1OO1O1OO1NNNN2NNCCCCCC3CC3CC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s7;s13;s7;s14s15;s8;s1s7s17;s17;s2s3s13;s19;s4s8;s9s22;s10s21;s23;s25;s5s6s26;s10s11s12;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s8;s21;s21;s23;s24;s24;s25;s25;s2;s26;s26;s9;s9;s5;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000131430 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C16H28N6O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 372.20779999999974 0 1 AuxInfo=1/0/N:21,16,19,14,25,26,24,15,23,17,13,27,22,18,20,28,9,11,12,10,8,7,5,6,4,1,2,3/E:(18,19)/CRV:12.3,13.3,14.3,15.3,16.3,20.2,24.1,25.1,26.1,28.1/rA:56O1OO1O1OO1NNNN2NNCCCCCC3CC3CC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s7;s13;s7;s14s15;s8;s1s7s17;s17;s2s3s13;s19;s4s8;s9s22;s10s21;s23;s25;s5s6s26;s10s11s12;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s8;s21;s21;s23;s24;s24;s25;s25;s2;s26;s26;s9;s9;s5;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31055.inp" -scrdir="/scratch/" chk=000131430-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000131430 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 16 16 16 16 16 16 14 14 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 2 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 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| 0.000280 0.000063 0.074258 0.023116 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.122339e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2851.1267983404 336 784 336 107 107 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 56 56 56 1.00e+00 60 F C16H28N6O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.20779999999974 AuxInfo=1/0/N:21,16,19,14,25,26,24,15,23,17,13,27,22,18,20,28,9,11,12,10,8,7,5,6,4,1,2,3/E:(18,19)/CRV:12.3,13.3,14.3,15.3,16.3,20.2,24.1,25.1,26.1,28.1/rA:56O1OO1O1OO1NNNN2NNCCCCCC3CC3CC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s7;s13;s7;s14s15;s8;s1s7s17;s17;s2s3s13;s19;s4s8;s9s22;s10s21;s23;s25;s5s6s26;s10s11s12;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s8;s21;s21;s23;s24;s24;s25;s25;s2;s26;s26;s9;s9;s5;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1903550 0.1145183 0.0845997 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= 25200 NPrTT= 127932 LenC2= 20781 LenP2D= 61997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 2.08D-03 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 320 320 320 320 320 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1403.98700328410 -1404.19115041756 -0.204147133463 -1404.36253138144 -0.171380963880 -1403.08856254774 1.273968833705 -1404.58149491730 -1.492932369562 -1404.66296154028 -0.081466622983 -1404.68796223904 -0.025000698752 -1404.68892407627 -0.000961837235 -1404.68913516567 -0.000211089396 -1404.68915299295 -0.000017827283 -1404.68926616039 -0.000113167440 -1404.68927046763 -0.000004307244 -1404.68926713375 0.000003333882 -1404.68927153889 -0.000004405141 -1404.68927166826 -0.000000129369 -1404.68927166925 -0.000000000989 -1404.68927166965 -0.000000000405 -1404.68927166980 -0.000000000143 -1404.68927166988 -0.000000000079 -1404.68927167 19 1.398210938237e+03 -8.989920568142e+03 3.335893559895e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361942 IEndB= 361942 NGot= 939524096 MDV= 939292027 LenX= 939292027 LenY= 939178690 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523196 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 171 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.45D-14 1.00D-09 XBig12= 3.10D+02 5.03D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.45D-14 1.00D-09 XBig12= 1.65D+02 4.26D+00. 168 vectors produced by pass 2 Test12= 2.45D-14 1.00D-09 XBig12= 3.15D-01 7.50D-02. 168 vectors produced by pass 3 Test12= 2.45D-14 1.00D-09 XBig12= 2.26D-04 1.33D-03. 105 vectors produced by pass 4 Test12= 2.45D-14 1.00D-09 XBig12= 1.93D-08 1.12D-05. 10 vectors produced by pass 5 Test12= 2.45D-14 1.00D-09 XBig12= 1.75D-12 1.40D-07. 3 vectors produced by pass 6 Test12= 2.45D-14 1.00D-09 XBig12= 1.07D-15 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 790 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.362 11.557 239.743 9.801 7.062 195.423 427.982 21.568 396.632 36.469 9.936 356.098 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11870.300S 2017-07-16T17:33:38.000+02:00 -18.80442 -18.80270 -18.76151 -18.76108 -18.71232 -18.70846 -14.01506 -14.01501 -13.99671 -13.98267 -13.98182 -13.95938 -10.03134 -10.02887 -9.99839 -9.97504 -9.97360 -9.94491 -9.93110 -9.92824 -9.92112 -9.91846 -9.90608 -9.90585 -9.89960 -9.89654 -9.88968 -9.88511 -1.01026 -1.00921 -0.93187 -0.92860 -0.92696 -0.91680 -0.88865 -0.84989 -0.82036 -0.80868 -0.78830 -0.78088 -0.72103 -0.71763 -0.70408 -0.68569 -0.65727 -0.63833 -0.59954 -0.59289 -0.57682 -0.55678 -0.54247 -0.53408 -0.52467 -0.50894 -0.50203 -0.49043 -0.47891 -0.47246 -0.46891 -0.46062 -0.43871 -0.43497 -0.43054 -0.42365 -0.41952 -0.41523 -0.40945 -0.40515 -0.40262 -0.39831 -0.39554 -0.39213 -0.38927 -0.38014 -0.36620 -0.35861 -0.35668 -0.34867 -0.34442 -0.34168 -0.33687 -0.33390 -0.32812 -0.32154 -0.32074 -0.31707 -0.31166 -0.30778 -0.30427 -0.30170 -0.29470 -0.29253 -0.28374 -0.27933 -0.27795 -0.26942 -0.26887 -0.22846 -0.22632 -0.21913 -0.21252 -0.21054 -0.19852 -0.18793 -0.18021 -0.17914 -0.17539 -0.04603 -0.04428 -0.01425 -0.00437 0.01373 0.04244 0.04453 0.04797 0.06764 0.07995 0.08291 0.09269 0.09417 0.09951 0.10521 0.10737 0.11123 0.11794 0.12555 0.12818 0.13066 0.13367 0.13868 0.14004 0.14312 0.14670 0.14859 0.15190 0.15543 0.16015 0.16323 0.17006 0.17298 0.17470 0.18118 0.18546 0.19027 0.19509 0.19958 0.20093 0.20604 0.20961 0.21207 0.21521 0.21881 0.21978 0.22818 0.23381 0.23943 0.24429 0.25219 0.25843 0.26494 0.26722 0.27197 0.27691 0.28037 0.28653 0.29068 0.29383 0.30223 0.31206 0.31743 0.31912 0.32173 0.32587 0.33333 0.33816 0.34838 0.35432 0.36409 0.36855 0.37337 0.37436 0.37809 0.38122 0.38681 0.38954 0.39368 0.39986 0.40296 0.40607 0.41190 0.41559 0.42953 0.43067 0.44126 0.45023 0.45112 0.45526 0.45830 0.46349 0.46850 0.47735 0.48180 0.48557 0.48731 0.49207 0.49525 0.50068 0.50675 0.51060 0.52103 0.52657 0.53510 0.54272 0.54667 0.55513 0.56638 0.57818 0.58305 0.59347 0.59891 0.61398 0.62021 0.62785 0.63768 0.65437 0.66507 0.67406 0.69446 0.70394 0.71134 0.71602 0.72246 0.73199 0.75149 0.75570 0.76361 0.77339 0.77804 0.79113 0.80852 0.82060 0.82370 0.82734 0.84330 0.85696 0.86153 0.87559 0.87794 0.88217 0.89859 0.90412 0.90985 0.91815 0.93004 0.93621 0.94530 0.95732 0.95971 0.96487 0.98006 0.98155 0.98780 0.99448 1.00042 1.01140 1.02070 1.02456 1.03231 1.04322 1.05522 1.06975 1.08773 1.10575 1.11419 1.12312 1.13489 1.14380 1.15133 1.16059 1.16641 1.18240 1.18805 1.19894 1.20380 1.21467 1.23804 1.25550 1.28355 1.30220 1.32765 1.33989 1.38814 1.40106 1.40566 1.41789 1.43831 1.46588 1.49051 1.52227 1.55649 1.58391 1.59251 1.60157 1.65614 1.71983 1.73164 1.75631 1.85007 22.38363 22.38796 22.39764 22.45436 22.50466 22.53605 22.55438 22.58070 22.60708 22.61065 22.62975 22.65792 22.66668 22.68248 22.68758 22.69141 31.43237 31.49199 31.54170 31.55250 31.57045 31.61295 41.46091 41.46347 41.53805 41.54569 41.59148 41.64012 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O O O O N N N N N N 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 -0.284088 -0.414929 -0.227817 -0.328701 -0.412342 -0.251453 -0.152479 -0.404276 -0.720904 -0.266761 -0.654304 -0.691270 -0.135287 -0.474480 -0.371132 -0.477199 -0.164365 0.224381 -0.470927 0.175681 -0.405496 0.178401 -0.165583 -0.438247 -0.407029 -0.517783 0.191599 0.314556 0.314628 0.242446 0.242428 0.274176 0.222393 0.229539 0.234060 0.251595 0.223526 0.247043 0.446732 0.193667 0.210710 0.285750 0.197715 0.212899 0.193310 0.230939 0.375052 0.250046 0.309981 0.291315 0.308571 0.372783 0.309422 0.337223 0.284410 0.459873 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 28 O O O O O O N N N N N N C C C C C C C C C C C C C C C C -0.284088 -0.039877 -0.227817 -0.328701 -0.039558 -0.251453 -0.152479 0.042456 -0.121018 -0.266761 -0.007659 0.053013 0.179341 0.010395 0.125437 -0.013600 0.087230 0.224381 -0.000357 0.175681 -0.001120 0.178401 0.120167 -0.027632 0.017220 0.042244 0.191599 0.314556 0.00000 -1.42543648e+00 -6.46185419e-01 8.08093108e-01 2.74361518e+02 1.15571971e+01 2.39743369e+02 9.80070219e+00 7.06199161e+00 1.95422645e+02 -7.5617 -5.8048 -3.7472 -0.0010 -0.0004 -0.0002 5.1727 15.3580 22.7317 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.3280 15.3353 22.6326 27.8980 32.0887 40.3696 43.5670 55.3416 61.1767 70.3195 82.3255 92.8945 105.8328 122.6970 126.7689 137.4414 149.9769 168.4536 171.7059 185.5272 208.6779 220.7284 238.3513 258.1119 270.6891 284.2197 293.3663 298.2389 320.6144 329.3973 332.7012 349.6460 359.7287 381.7457 407.9175 413.9454 419.7265 453.9623 458.5821 477.2442 500.5264 513.4257 532.4540 538.8250 557.7282 561.3405 577.2097 586.4606 614.5306 625.4124 639.0567 672.9961 695.8220 699.0381 715.0207 744.2345 771.9894 786.2167 798.6933 812.0800 843.1213 857.9187 865.1890 872.0401 892.9749 909.3816 914.8247 919.2252 947.7651 974.8394 982.2295 990.5606 1011.0997 1023.2229 1034.9758 1040.0992 1042.3555 1044.9324 1059.1879 1073.9213 1074.7239 1078.2211 1097.9399 1103.7284 1114.7717 1121.3934 1132.3197 1150.5070 1162.4637 1166.0273 1175.8926 1178.5174 1185.9208 1205.5258 1229.9030 1237.0869 1240.4248 1247.2990 1251.9827 1257.8557 1258.7159 1282.3754 1299.8615 1303.2977 1320.9335 1324.8911 1325.7524 1329.6254 1341.7647 1344.3963 1353.1494 1353.9682 1359.1387 1366.7128 1378.8636 1388.6719 1436.3821 1443.6719 1457.2249 1460.5630 1462.7452 1468.1036 1471.1633 1473.3647 1493.1350 1559.4493 1582.4141 1591.1239 1618.2514 1631.0285 1658.2024 1667.4718 1680.2528 1707.0899 2313.5947 2850.8314 2882.4170 2930.2509 2983.5338 2987.2203 2989.2403 2992.7134 2994.6233 2995.7677 3006.4325 3016.1827 3023.6297 3040.0274 3052.4039 3053.5819 3058.2573 3060.4170 3065.9963 3084.2849 3100.5386 3412.0291 3512.4340 3513.4701 3533.4348 3558.8304 3601.9283 3703.5241 4.9813 7.0865 5.7056 5.0225 6.4024 9.5042 8.5388 4.1369 5.9783 6.3773 4.0883 5.1793 3.7417 4.4219 4.7709 3.7268 3.0849 3.2844 4.2745 3.8848 2.7470 3.3219 3.5651 2.4352 3.4451 3.5655 2.7476 2.5616 2.1835 3.7568 3.2660 4.2285 1.2809 5.3262 1.1712 5.0944 2.9179 1.6750 1.3985 3.1979 2.1544 3.6561 2.4868 2.4762 2.8682 3.2680 3.1317 2.1653 4.4611 1.8984 1.4400 6.3556 4.6071 5.7688 4.5221 2.5955 2.5022 2.5988 2.2915 3.3882 3.1619 2.1677 2.5993 2.1727 2.1691 1.8376 2.0033 2.5211 3.4803 2.5764 2.0888 2.1398 2.4779 2.5035 2.0207 2.6219 2.0657 1.7571 1.8132 2.2592 2.2090 2.0680 1.8641 1.8127 2.1635 2.2507 1.1685 1.5384 1.4712 1.1910 1.3524 1.3093 2.4333 1.7029 1.2409 1.3004 1.3786 1.5756 1.3424 1.4868 1.5593 1.3554 1.3231 2.1018 1.3247 1.3454 1.2625 1.4444 1.4179 1.3804 1.9972 1.4474 1.5608 1.4519 1.9334 3.6342 1.0980 1.0871 1.0884 1.2629 2.7409 1.0858 1.1097 1.0928 1.0969 6.9124 5.6688 2.6064 1.2004 1.1072 7.5163 8.5099 1.2707 1.4625 1.1418 1.0854 1.0586 1.0984 1.0617 1.0735 1.0629 1.0624 1.0807 1.0696 1.0627 1.0638 1.0632 1.1008 1.1016 1.1044 1.0967 1.0849 1.0999 1.1026 1.1052 1.0460 1.0639 1.0641 1.0956 1.0451 1.0806 1.1040 0.0000 0.0010 0.0017 0.0023 0.0039 0.0091 0.0095 0.0075 0.0132 0.0186 0.0163 0.0263 0.0247 0.0392 0.0452 0.0415 0.0409 0.0549 0.0743 0.0788 0.0705 0.0954 0.1193 0.0956 0.1487 0.1697 0.1393 0.1342 0.1322 0.2402 0.2130 0.3046 0.0977 0.4573 0.1148 0.5143 0.3029 0.2034 0.1733 0.4291 0.3180 0.5678 0.4154 0.4236 0.5257 0.6067 0.6148 0.4388 0.9926 0.4375 0.3465 1.6960 1.3142 1.6609 1.3622 0.8470 0.8786 0.9465 0.8612 1.3165 1.3243 0.9400 1.1464 0.9735 1.0191 0.8954 0.9878 1.2551 1.8419 1.4425 1.1874 1.2371 1.4926 1.5443 1.2753 1.6711 1.3224 1.1304 1.1985 1.5351 1.5033 1.4165 1.3239 1.3011 1.5841 1.6676 0.8827 1.1997 1.1713 0.9540 1.1018 1.0714 2.0163 1.4581 1.1060 1.1725 1.2498 1.4442 1.2398 1.3860 1.4556 1.3132 1.3172 2.1035 1.3619 1.3914 1.3074 1.5045 1.5040 1.4700 2.1545 1.5634 1.6988 1.5979 2.1658 4.1291 1.3348 1.3349 1.3618 1.5873 3.4553 1.3788 1.4151 1.3977 1.4409 9.9042 8.3633 3.8877 1.8521 1.7354 12.1767 13.9408 2.1136 2.5111 3.6009 5.1973 5.1818 5.5569 5.5682 5.6439 5.5958 5.6064 5.7098 5.6560 5.6595 5.7019 5.7270 5.9940 6.0473 6.0671 6.0435 5.9867 6.0917 6.1797 6.2596 7.1746 7.7334 7.7391 8.0592 7.7988 8.2605 8.9214 0.2518 0.1298 1.3127 0.3078 2.2669 0.9681 0.7918 5.0866 2.1965 0.1128 2.8220 3.0817 5.6926 4.9972 9.5468 6.2891 0.9335 1.2380 2.1770 6.2583 7.1578 4.0528 16.9177 2.1331 7.1015 1.7131 5.2619 6.0105 11.9135 28.8057 2.6220 43.6392 81.1940 2.1107 247.6277 25.0967 29.6101 60.2635 41.2183 12.0203 24.4060 34.7131 27.3324 46.2584 16.2508 8.0668 15.4599 33.4976 12.7415 80.9056 134.3612 5.6196 17.4740 14.5011 10.2533 20.1048 7.3668 4.0183 25.1599 5.8526 31.0777 54.4392 55.6457 30.2150 16.1692 36.2550 4.3729 9.9996 17.9375 7.5741 28.1459 8.4625 3.9201 14.5252 108.6415 336.1246 216.3395 26.0854 20.3292 25.2863 51.7593 17.3150 6.0972 24.3096 6.9979 8.4208 95.0834 7.0860 2.7069 33.7286 17.2238 7.6419 10.8567 16.2447 11.2044 3.6933 5.1671 39.6712 6.0341 6.4772 8.9579 30.4374 2.3545 90.3393 3.8599 17.9666 6.6939 15.6562 12.0906 3.8430 44.9017 71.3832 18.6554 31.6468 13.5462 176.0795 20.3476 48.8449 21.8058 41.5122 125.1100 8.1134 19.0345 12.1594 0.5057 308.8314 104.2030 405.4485 249.5320 76.4823 150.2018 159.7431 143.5024 351.0850 2040.6033 1538.7769 27.6291 43.9144 46.1591 6.4570 32.8970 22.9435 9.7377 44.1770 25.3340 35.7834 19.3973 53.3708 23.5846 24.0535 8.8391 6.6403 10.4145 26.0694 29.5647 1.8048 20.3052 21.7659 4.1984 26.8006 27.0313 21.3479 8 8 8 8 8 8 7 7 7 7 7 7 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 0.01 0.10 0.00 0.02 0.12 0.06 0.02 0.06 -0.04 0.00 -0.04 0.05 0.02 -0.14 -0.15 0.00 -0.08 -0.04 0.00 -0.01 0.02 0.00 0.00 -0.03 0.03 0.05 0.10 -0.02 0.02 -0.03 -0.10 0.04 0.11 -0.04 0.00 0.19 0.01 0.03 0.06 0.00 -0.02 0.11 -0.01 -0.08 0.02 -0.01 -0.09 0.06 -0.01 -0.01 -0.05 0.00 0.03 -0.01 -0.01 0.03 -0.12 0.01 0.07 0.02 0.01 -0.01 -0.16 0.00 -0.02 0.02 0.01 0.00 0.03 -0.01 0.03 -0.12 0.05 0.02 -0.04 0.05 -0.04 -0.10 0.02 -0.09 -0.09 -0.05 0.02 0.09 0.01 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