Gaussian 09 GINC-KIMIK2033 CBGUSER 000102806 EM64L-G09RevD.01 26-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 364.2237999999997 0 1 AuxInfo=1/0/N:16,17,18,22,28,26,27,9,11,24,25,10,13,21,23,12,15,19,20,14,8,7,4,5,6,2,3,1/E:(1,2,3)(6,7)(10,11)/CRV:5.3,6.3,7.3,10.3,11.3,15.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:58OOOO1O1O1NNCCCCCCC3CCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s7s10;s8s11;s1;s2s4s12;s14;s14;s14;s1s5s8;s3s6s7;s3;s2;s21;s23;s23;s24;s25;s26s27;s9;s9;s10;s10;s11;s11;s12;s13;s13;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s21;s22;s22;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26951.inp" -scrdir="/scratch/" chk=000102806.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 000102806 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 14 19 15 22 20 21 15 19 20 12 20 38 13 19 39 10 11 29 30 12 31 32 13 33 34 15 35 36 37 16 17 18 40 41 42 43 44 45 46 47 48 23 49 50 51 52 53 24 25 26 54 27 55 28 56 28 57 58 1.4321 1.3667 1.3627 1.4316 1.3665 1.432 1.2269 1.2266 1.2267 1.4416 1.3808 1.0158 1.4372 1.3832 1.0155 1.5331 1.5324 1.0961 1.0957 1.5327 1.0969 1.0977 1.5258 1.0972 1.0965 1.5238 1.0967 1.0952 1.0954 1.5279 1.5272 1.528 1.0966 1.0928 1.0964 1.0949 1.0961 1.0961 1.0966 1.0963 1.0929 1.5006 1.0971 1.0972 1.0932 1.0941 1.0941 1.3949 1.3949 1.3948 1.0867 1.395 1.0868 1.3948 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 20 12 12 20 13 13 19 10 10 10 11 11 29 9 9 9 12 12 31 9 9 9 13 13 33 7 7 7 10 10 15 8 8 8 11 11 36 1 1 1 16 16 17 2 2 4 14 14 14 40 40 41 14 14 14 43 43 44 14 14 14 46 46 47 1 1 5 3 3 6 3 3 3 23 23 49 2 2 2 51 51 52 21 21 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 2 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 19 22 21 20 38 38 19 39 39 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 10 15 35 15 35 35 11 36 37 36 37 37 16 17 18 17 18 18 4 12 12 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 5 8 8 6 7 7 23 49 50 49 50 50 51 52 53 52 53 53 24 25 25 26 54 54 27 55 55 28 56 56 28 57 57 27 58 58 115.8403 115.8048 115.8483 123.8381 118.4875 117.6735 123.9775 118.2013 117.8209 111.144 110.294 109.6938 108.9738 109.3833 107.2644 112.6391 109.2401 109.0032 110.1183 109.0407 106.6125 112.8043 109.1431 109.5584 109.2914 108.8347 107.044 111.261 111.117 107.8052 110.0614 109.3896 107.077 112.8508 107.2322 108.9752 110.2614 109.5301 107.8448 108.5658 107.5256 108.5579 110.5838 110.892 110.6087 125.0213 112.3525 122.626 110.4129 114.6368 110.9235 105.6417 107.797 107.0742 111.8905 110.7442 110.7476 108.4354 108.4277 106.4 110.377 110.994 114.6213 107.7914 105.5162 107.1809 124.5836 109.9355 125.481 124.5896 109.7966 125.6137 109.0517 109.7278 109.7167 110.1764 110.1703 107.9856 108.1017 110.2119 110.2536 108.7265 108.7334 110.7456 119.9936 119.9985 120.0079 119.998 120.6891 119.3127 119.9886 120.6962 119.3151 120.0014 120.0012 119.9974 120.0009 120.0077 119.9913 120.0032 119.9961 120.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 14 14 22 22 15 15 15 21 21 20 20 20 20 20 20 38 38 38 12 12 38 38 19 19 19 39 39 39 13 13 39 39 11 11 11 29 29 29 30 30 30 10 10 10 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 7 7 10 10 35 35 1 1 1 17 17 17 18 18 18 1 1 1 16 16 16 18 18 18 1 1 1 16 16 16 17 17 17 3 3 49 49 50 50 21 21 25 25 21 21 24 24 23 23 54 54 23 23 55 55 24 24 56 56 25 25 57 57 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 14 14 14 19 19 15 15 22 22 22 20 20 21 21 21 12 12 12 12 12 12 20 20 20 20 13 13 13 13 13 13 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 16 17 18 5 8 4 12 51 52 53 6 7 23 49 50 10 15 35 10 15 35 3 6 3 6 11 36 37 11 36 37 1 5 1 5 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 7 15 35 7 15 35 7 15 35 8 36 37 8 36 37 8 36 37 2 4 2 4 2 4 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 24 25 24 25 24 25 26 54 26 54 27 55 27 55 28 56 28 56 28 57 28 57 27 58 27 58 26 58 26 58 -60.6334 179.6971 60.0022 0.0035 -179.999 0.0065 -179.8329 -179.9277 61.3687 -61.1918 0.0013 -179.9897 179.9963 -59.2406 59.2475 -91.0206 145.965 28.9214 88.6223 -34.3921 -151.4358 -179.9922 0.0169 0.3622 -179.6286 90.0033 -148.3847 -31.9019 -89.8069 31.8052 148.2879 179.9993 -0.0033 -0.1899 179.8075 177.5634 -59.7336 56.3999 -61.4596 61.2434 177.3769 56.4736 179.1766 -64.6898 179.6938 -58.6169 58.2926 57.944 179.6333 -63.4572 -59.0343 62.6549 179.5644 -61.3688 62.2489 179.6327 176.4221 -59.9603 57.4236 59.7732 -176.6091 -59.2252 58.8787 -61.0049 -179.5293 -62.7267 177.3896 58.8652 -179.3106 60.8058 -57.7186 -175.8007 4.3554 60.4977 -119.3461 -58.3132 121.843 -164.8105 76.0346 -45.3755 -47.0702 -166.2251 72.3647 76.0089 -43.146 -164.5561 179.9718 -58.9225 58.8736 61.5958 -177.2986 -59.5025 -61.6476 59.458 177.2541 163.926 44.476 -77.1182 -76.8887 163.6613 42.0671 46.1761 -73.2739 165.1319 -89.9781 89.9991 149.5339 -30.4889 30.4925 -149.5302 179.9804 0.1389 0.0031 -179.8384 -179.9769 -0.1147 0.0003 179.8626 -0.0029 -179.9507 179.8408 -0.107 -0.004 179.9594 -179.8681 0.0952 -0.0008 -179.9771 179.9471 -0.0292 0.0042 179.9805 -179.9591 0.0172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 304 348 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 58 58 58 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= 26106 NPrTT= 132006 LenC2= 20413 LenP2D= 59292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 1.01D-03 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 304 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00226 0.00323 0.00346 0.00355 0.00383 0.00396 0.00445 0.00551 0.00604 0.00770 0.00983 0.01214 0.01461 0.01532 0.01672 0.01750 0.02029 0.02151 0.02157 0.02163 0.02163 0.02169 0.02189 0.02203 0.02210 0.02298 0.02600 0.02791 0.03076 0.03493 0.03554 0.04075 0.04334 0.04516 0.04736 0.04819 0.04843 0.04906 0.05225 0.05411 0.05592 0.05623 0.05662 0.05712 0.05746 0.05800 0.05977 0.06535 0.06626 0.06791 0.07241 0.07848 0.08197 0.08393 0.08443 0.08624 0.09836 0.10266 0.10773 0.10972 0.11911 0.12155 0.12379 0.12415 0.13171 0.14980 0.15200 0.15467 0.15734 0.15931 0.15977 0.15997 0.16001 0.16003 0.16007 0.16017 0.16019 0.16041 0.16045 0.16068 0.16078 0.16128 0.16201 0.16219 0.16399 0.16864 0.17652 0.18822 0.20577 0.21550 0.21744 0.21977 0.22098 0.22154 0.22455 0.23284 0.23723 0.24295 0.24756 0.25037 0.25198 0.25301 0.25658 0.25771 0.25882 0.27863 0.29053 0.29242 0.29407 0.29702 0.29812 0.29953 0.30182 0.30728 0.32177 0.33181 0.33810 0.33963 0.33999 0.34030 0.34047 0.34080 0.34092 0.34102 0.34106 0.34120 0.34124 0.34144 0.34187 0.34223 0.34249 0.34280 0.34327 0.34344 0.34414 0.34432 0.34660 0.34820 0.35122 0.35220 0.35275 0.35306 0.35540 0.35962 0.36629 0.39211 0.40090 0.40608 0.42360 0.42607 0.44181 0.45035 0.45133 0.45665 0.46497 0.46628 0.46861 0.48418 0.49369 0.50490 0.51132 0.54732 0.59763 0.80201 0.88689 0.92234 0.92798 RFO step: Lambda=-3.09764802D-08. 1 2 3 0.00146708 0.00000101 0.00000000 0.00000059 0.00000001 0.00000001 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 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-0.00020 -0.00017 -0.00024 -0.00015 -0.00022 -0.00016 -0.00023 -0.00013 -0.00012 -0.00006 -0.00005 0.00010 0.00009 0.00004 0.00002 0.00004 0.00002 0.00003 0.00001 0.00002 -0.00002 0.00003 0.00000 0.00002 0.00002 0.00003 0.00004 -0.00005 -0.00005 -0.00001 -0.00002 2.87079 2.65462 2.61771 2.80793 2.66050 2.83836 2.37052 2.38412 2.38643 2.77105 2.59188 1.93489 2.77650 2.61035 1.92764 2.91481 2.91968 2.09896 2.09412 2.95094 2.09070 2.08942 2.92455 2.09249 2.09684 2.88945 2.09232 2.09408 2.08560 2.91546 2.90902 2.91420 2.08989 2.08099 2.08722 2.08810 2.08586 2.08643 2.08926 2.08747 2.08154 2.86090 2.08134 2.08586 2.07557 2.08372 2.08348 2.68285 2.67928 2.66844 2.07100 2.67020 2.07325 2.67464 2.07103 2.67259 2.07085 2.07161 2.09833 2.02337 2.01244 2.11641 2.06515 2.09853 2.12618 2.10797 2.04670 1.95478 1.92240 1.90152 1.90244 1.91573 1.86484 1.99394 1.92495 1.92200 1.87859 1.86345 1.87626 1.98262 1.91970 1.90861 1.89799 1.88703 1.86393 1.97992 1.86933 1.90943 1.94032 1.87038 1.89305 1.98411 1.89777 1.86269 1.91702 1.91404 1.88515 1.91348 1.77752 1.90791 1.94289 1.96338 1.94938 2.16000 1.93516 2.18790 1.90929 1.93566 1.92212 1.90019 1.89200 1.90392 1.91783 1.92982 1.92761 1.89563 1.89891 1.89335 1.91313 1.92648 1.93192 1.88886 1.89961 1.90310 2.20658 1.89262 2.18396 2.17808 1.91289 2.19216 1.94992 1.79737 1.88036 1.95191 1.94832 1.92934 1.82630 1.92332 1.92033 1.94301 1.94190 1.90789 2.10073 2.10279 2.07965 2.09992 2.07716 2.10605 2.10459 2.08582 2.09277 2.09763 2.09150 2.09404 2.09343 2.09430 2.09545 2.09114 2.09649 2.09554 -1.05400 -3.11322 1.10572 -0.01559 3.13325 -0.00003 -3.12518 3.12886 1.03837 -1.06668 0.05564 -3.09638 1.58965 -2.59598 -0.55638 -1.29581 2.83983 0.79138 1.92996 -0.21759 -2.26604 -3.10031 0.03075 -0.04448 3.08657 1.72764 -2.41430 -0.38475 -1.33849 0.80276 2.83231 -3.09733 0.05140 -0.02867 3.12005 3.13073 -1.03391 1.03406 -1.03215 1.08639 -3.12882 1.00804 3.12658 -1.08864 -3.13368 -1.00181 1.03988 1.01776 -3.13356 -1.09186 -1.01917 1.11270 -3.12879 -1.04961 1.05837 3.12424 3.08965 -1.08556 0.98031 1.07950 -3.09571 -1.02984 1.14984 -0.98080 -3.04997 -0.99402 -3.12465 1.08936 -3.01165 1.14090 -0.92827 -2.97801 0.18034 1.13331 -1.99152 -0.91884 2.23951 -3.00847 1.17852 -0.93073 -1.05525 3.13174 1.02249 1.14788 -0.94832 -3.05757 -3.13150 -1.03916 1.05666 1.11368 -3.07717 -0.98135 -1.09715 0.99520 3.09101 3.03567 0.95674 -1.15192 -1.11752 3.08674 0.97808 1.08211 -0.99682 -3.10548 -1.50519 1.64014 2.77359 -0.36426 0.60167 -2.53618 3.14125 0.01126 -0.00403 -3.13402 3.14006 -0.00341 0.00217 -3.14131 0.00412 3.13973 3.13391 -0.01366 -0.00037 -3.13718 -3.14007 0.00630 -0.00228 3.13424 -3.13788 -0.00136 0.00041 -3.13612 3.13722 0.00069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000008 0.006342 0.001467 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.461594e-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 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 14 19 15 22 20 21 15 19 20 12 20 38 13 19 39 10 11 29 30 12 31 32 13 33 34 15 35 36 37 16 17 18 40 41 42 43 44 45 46 47 48 23 49 50 51 52 53 24 25 26 54 27 55 28 56 28 57 58 1.5191 1.4048 1.3852 1.4859 1.4079 1.502 1.2544 1.2616 1.2628 1.4664 1.3716 1.0239 1.4693 1.3813 1.0201 1.5425 1.545 1.1107 1.1082 1.5615 1.1064 1.1057 1.5476 1.1073 1.1096 1.529 1.1072 1.1081 1.1037 1.5428 1.5394 1.5421 1.1059 1.1012 1.1045 1.105 1.1038 1.1041 1.1056 1.1046 1.1015 1.5139 1.1014 1.1038 1.0984 1.1027 1.1025 1.4197 1.4178 1.4121 1.0959 1.413 1.0971 1.4154 1.0959 1.4143 1.0959 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 15 20 12 12 20 13 13 19 10 10 10 11 11 29 9 9 9 12 12 31 9 9 9 13 13 33 7 7 7 10 10 15 8 8 8 11 11 36 1 1 1 16 16 17 2 2 4 14 14 14 40 40 41 14 14 14 43 43 44 14 14 14 46 46 47 1 1 5 3 3 6 3 3 3 23 23 49 2 2 2 51 51 52 21 21 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 2 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 19 22 21 20 38 38 19 39 39 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 10 15 35 15 35 35 11 36 37 36 37 37 16 17 18 17 18 18 4 12 12 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 5 8 8 6 7 7 23 49 50 49 50 50 51 52 53 52 53 53 24 25 25 26 54 54 27 55 55 28 56 56 28 57 57 27 58 58 120.2292 115.9305 115.3053 121.2598 118.3235 120.2406 121.8183 120.7806 117.2689 112.0 110.144 108.954 108.9989 109.7618 106.8481 114.2422 110.2906 110.1259 107.6351 106.7674 107.5019 113.5925 109.9923 109.3558 108.747 108.1197 106.7952 113.4412 107.103 109.4043 111.1741 107.1647 108.4612 113.6844 108.7272 106.7326 109.8367 109.6629 108.0101 109.6355 101.8446 109.317 111.3179 112.4946 111.6885 123.7584 110.8748 125.3594 109.3945 110.9062 110.1299 108.8724 108.4017 109.0867 109.883 110.5696 110.4486 108.6114 108.798 108.4793 109.6163 110.3814 110.6899 108.224 108.8345 109.0413 126.4309 108.4368 125.131 124.7951 109.6003 125.6017 111.7254 102.9821 107.735 111.8337 111.6304 110.5444 104.6389 110.1982 110.027 111.3262 111.2616 109.3156 120.3653 120.479 119.1553 120.3162 119.0122 120.6682 120.5847 119.509 119.9062 120.186 119.834 119.9791 119.9439 119.9944 120.061 119.8136 120.1192 120.0666 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 19 19 14 14 22 22 15 15 15 21 21 20 20 20 20 20 20 38 38 38 12 12 38 38 19 19 19 39 39 39 13 13 39 39 11 11 11 29 29 29 30 30 30 10 10 10 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 7 7 10 10 35 35 1 1 1 17 17 17 18 18 18 1 1 1 16 16 16 18 18 18 1 1 1 16 16 16 17 17 17 3 3 49 49 50 50 21 21 25 25 21 21 24 24 23 23 54 54 23 23 55 55 24 24 56 56 25 25 57 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 14 14 14 19 19 15 15 22 22 22 20 20 21 21 21 12 12 12 12 12 12 20 20 20 20 13 13 13 13 13 13 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 16 17 18 5 8 4 12 51 52 53 6 7 23 49 50 10 15 35 10 15 35 3 6 3 6 11 36 37 11 36 37 1 5 1 5 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 7 15 35 7 15 35 7 15 35 8 36 37 8 36 37 8 36 37 2 4 2 4 2 4 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 24 25 24 25 24 25 26 54 26 54 27 55 27 55 28 56 28 56 28 57 28 57 27 58 27 58 26 58 26 -60.4076 -178.3907 63.3385 -0.8628 179.548 -0.003 -179.0626 179.2522 59.4766 -61.1357 3.1511 -177.4498 91.0903 -148.73 -31.8685 -74.2229 162.7301 45.3656 110.5889 -12.4581 -129.8226 -177.6558 1.7372 -2.5591 176.834 98.8813 -138.437 -22.153 -76.8244 45.8572 162.1413 -177.4696 2.9345 -1.62 178.7841 179.3887 -59.2305 59.2576 -59.1315 62.2493 -179.2626 57.766 179.1468 -62.3652 -179.5638 -57.4175 59.5643 58.2999 -179.5537 -62.5719 -58.4062 63.7402 -179.2781 -60.1487 60.629 178.9925 177.0162 -62.2061 56.1574 61.8428 -177.3796 -59.0161 65.8874 -56.1821 -174.7332 -56.9465 -179.0159 62.4329 -172.5489 65.3817 -53.1695 -170.6519 10.3068 64.9086 -114.1328 -52.6705 128.2882 -172.3369 67.5594 -53.293 -60.4257 179.4707 58.6183 65.8004 -54.3032 -175.1557 -179.3907 -59.5092 60.5727 63.8395 -176.279 -56.1971 -62.8296 57.0519 177.1338 173.9482 54.8316 -65.9885 -64.0085 176.8749 56.0547 62.0175 -57.0991 -177.9192 -86.2316 93.9866 158.924 -20.8578 34.4825 -145.2994 179.9879 0.6522 -0.2274 -179.5631 179.9064 -0.2006 0.1219 -179.985 0.2339 179.8919 179.5585 -0.7835 -0.0223 -179.7462 -179.9149 0.3611 -0.1319 179.5776 -179.7894 -0.0799 0.0262 -179.6834 179.75 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.2237999999997 AuxInfo=1/0/N:16,17,18,22,28,26,27,9,11,24,25,10,13,21,23,12,15,19,20,14,8,7,4,5,6,2,3,1/E:(1,2,3)(6,7)(10,11)/CRV:5.3,6.3,7.3,10.3,11.3,15.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:58OOOO1O1O1NNCCCCCCC3CCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s7s10;s8s11;s1;s2s4s12;s14;s14;s14;s1s5s8;s3s6s7;s3;s2;s21;s23;s23;s24;s25;s26s27;s9;s9;s10;s10;s11;s11;s12;s13;s13;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s21;s22;s22;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1210220 0.1196218 0.0661739 -18.73189 -14.02162 -14.01705 -10.04012 -10.04009 -10.03390 -9.96053 -9.95956 -9.95789 -9.94938 -9.92986 -9.91236 -9.90513 -9.90476 -9.90451 -9.90436 -9.90410 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-0.40747 0.17782 -0.87147 0.07860 -0.68067 0.21443 0.71887 2.68611 -0.37847 2.18905 0.26287 0.35147 0.06472 -0.14895 -0.66800 -0.14197 0.16541 -1.12970 -0.07399 0.07519 1.54297 -1.42791 0.18499 0.04516 0.01254 0.07436 0.20110 0.01535 -0.09289 0.00638 0.00278 0.01197 0.00175 -0.00124 0.11021 -0.01359 -0.00023 0.02236 -0.08301 -0.00260 -0.00096 0.00070 -0.00072 -0.02780 0.03949 -0.00011 -0.00019 -0.02786 0.00081 0.00278 0.00087 0.01152 -0.00047 -0.00344 0.00007 0.00048 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 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 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 57 H 1S 2S 58 H 1S 2S 1 1.1295 -0.8747 -2.8730 3.2086 -148.8756 -153.0797 -176.0485 -22.7881 -4.4542 3.4406 10.4590 6.2549 -16.7139 -22.7881 -4.4542 3.4406 -51.3014 -85.8951 -14.3722 7.7619 -99.9632 -77.9586 -3.0353 7.1556 -50.2933 2.7544 -9748.6629 -8933.8607 -1219.1384 -230.4125 185.0324 -521.6929 178.3292 0.3705 10.0477 -3088.9334 -1850.7537 -1923.5100 11.5054 -151.6081 -62.5324 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.2237999999997 AuxInfo=1/0/N:16,17,18,22,28,26,27,9,11,24,25,10,13,21,23,12,15,19,20,14,8,7,4,5,6,2,3,1/E:(1,2,3)(6,7)(10,11)/CRV:5.3,6.3,7.3,10.3,11.3,15.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:58OOOO1O1O1NNCCCCCCC3CCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s7s10;s8s11;s1;s2s4s12;s14;s14;s14;s1s5s8;s3s6s7;s3;s2;s21;s23;s23;s24;s25;s26s27;s9;s9;s10;s10;s11;s11;s12;s13;s13;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s21;s22;s22;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1774603 0.1048478 0.0725064 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= 319 319 319 319 319 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 26106 NPrTT= 132006 LenC2= 20960 LenP2D= 61375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 1.09D-03 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 323 323 323 323 323 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1338.60591219225 -1338.52302753264 0.082884659608 -1339.06313447625 -0.540106943603 -1339.00773737053 0.055397105714 -1339.23452746578 -0.226790095245 -1339.30045272408 -0.065925258298 -1339.30124778146 -0.000795057387 -1339.30189641710 -0.000648635633 -1339.30193107026 -0.000034653167 -1339.30192142272 0.000009647539 -1339.30192798727 -0.000006564551 -1339.30192556024 0.000002427035 -1339.30192931022 -0.000003749984 -1339.30192942935 -0.000000119124 -1339.30192943452 -0.000000005176 -1339.30192943465 -0.000000000121 -1339.30192943473 -0.000000000087 -1339.30192943 17 1.334707433730e+03 -8.395792086481e+03 3.088419371523e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369546 IEndB= 369546 NGot= 939524096 MDV= 939287131 LenX= 939287131 LenY= 939171090 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. 4.44397100e-01 -3.44139703e-01 -1.13034343e+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 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008715219 -0.022030055 -0.032128782 0.004187996 0.002778322 0.024771732 0.004892821 0.009649226 -0.029830991 -0.009698455 0.000142476 -0.040178616 0.028012549 0.007201455 0.040579315 -0.002042342 -0.017877284 0.046655495 -0.010588377 0.005801361 -0.009991673 -0.013247150 0.012179543 -0.010770462 0.002953314 -0.000221718 0.006200409 0.007905512 0.004978909 0.003092372 -0.002583520 -0.003304414 0.000619909 0.004136659 -0.007174007 0.011606064 0.009115993 -0.001554633 0.005754137 -0.006135407 0.030533853 0.022285367 -0.012422346 0.011853474 0.025053757 -0.011849897 0.004482346 0.014479844 -0.000802388 -0.007861566 -0.008590144 0.005184171 0.018959635 0.000684632 0.004508171 -0.032704806 -0.024799399 0.026197478 -0.002843279 -0.028987880 -0.022537650 0.005928253 0.014742317 0.012517297 -0.014015214 -0.015285709 0.012092102 -0.009408931 0.007848690 0.003964658 0.008747559 0.003028037 -0.004950619 -0.008092521 -0.003500633 0.001369071 0.011894143 0.000311170 -0.007842214 -0.005939760 -0.006605326 -0.008186454 0.006959427 -0.007126459 0.003141789 -0.004480287 -0.007883266 -0.005603923 0.004015602 -0.002005903 0.003815198 -0.005065913 0.001297264 -0.004096672 0.001111518 0.004384543 -0.001361248 0.003657877 0.005297022 0.006262618 -0.004110678 0.002837464 -0.000393781 -0.003206852 0.006895037 0.005434998 -0.004328460 -0.004867029 0.004014986 0.003946758 0.002561541 -0.001945998 -0.000734540 -0.005946034 -0.004187655 0.002057603 -0.002884037 -0.005932657 0.004681552 -0.000791544 0.006764579 -0.001070499 -0.001423753 -0.005230774 -0.004496263 -0.001928308 0.000108551 0.003829639 0.003799798 0.003332461 0.002284671 -0.005194539 -0.004913244 -0.004391346 0.001312598 -0.004667713 0.005776463 -0.002238423 0.001140415 0.000533476 -0.006862629 0.000737788 -0.006020013 0.003285138 -0.000509925 -0.005713072 0.003177198 0.002852407 0.000960795 0.005909837 0.002679471 -0.000696207 0.006108251 -0.000344644 0.002320485 -0.007329102 -0.003959259 -0.002068759 -0.005954410 0.005180461 0.001336839 0.004425560 0.001112282 -0.006580115 0.001134066 0.000219820 0.006636477 0.000157416 -0.004665157 -0.002932581 -0.003633839 -0.004420927 0.003684032 -0.003557091 0.046655495 0.011088569 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1339.33683936311 -1339.33686899309 -0.000029629977 -1339.33686891835 0.000000074735 -1339.33686910755 -0.000000189198 -1339.33686913462 -0.000000027070 -1339.33686914526 -0.000000010635 -1339.33686914547 -0.000000000217 -1339.33686914558 -0.000000000105 -1339.33686914558 -0.000000000002 -1339.33686915 9 1.332867706260e+03 -8.477025727057e+03 3.130470618534e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369546 IEndB= 369546 NGot= 939524096 MDV= 939287131 LenX= 939287131 LenY= 939171090 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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22.554089 22.594967 22.597179 22.617041 22.636499 22.643428 22.654991 22.657820 22.660490 22.673489 22.677638 22.776294 31.496100 31.498108 41.496156 41.527271 41.528224 41.552228 41.553265 41.570184 29.115775 29.116186 29.116980 29.116021 29.117630 29.117627 22.044950 22.045737 15.956023 15.959190 15.959784 15.957872 15.958410 15.962930 15.957961 15.958879 15.955403 15.956168 15.955154 15.955848 15.955802 15.956974 15.954674 15.957869 15.957602 15.955484 15.955790 15.955512 2.486287 2.404956 2.399510 2.808083 2.749957 2.734852 2.050018 2.019295 1.501298 1.500260 1.525525 1.549524 1.634785 1.607776 1.632577 1.632009 1.664406 1.369266 1.349264 1.609807 1.564128 1.468308 1.726162 1.512654 1.657353 1.463308 1.515033 1.690124 1.152396 1.422311 1.351143 1.407615 1.725953 1.333523 1.550487 1.375018 1.406638 1.544078 1.313811 1.323016 1.391999 1.417724 1.311616 1.804387 1.513198 1.351812 1.286984 1.389530 1.404462 1.624547 1.364900 1.572113 1.518965 1.210313 1.225228 1.457213 1.108270 1.819968 1.105117 1.469454 1.689427 1.406966 1.435929 1.312623 1.603578 1.440447 1.132717 1.923632 2.277673 2.354870 2.243232 2.310786 1.999938 1.162973 1.943423 1.805002 2.335131 2.040961 2.305343 1.533596 1.370247 2.376580 2.365538 2.040708 1.891626 2.060185 1.673058 1.495674 1.136554 1.329218 1.305323 1.174670 1.421178 1.352334 1.258628 1.212234 1.148456 1.312755 1.377362 1.190620 1.399229 1.514235 1.490691 1.457948 1.465162 1.564724 1.339469 1.411419 1.183389 1.204357 1.501279 1.273443 1.311938 1.222781 1.289650 1.051507 1.418411 1.165998 1.272137 1.395612 1.421659 1.873883 1.408704 1.287126 1.522462 1.635126 1.291400 1.551958 1.496662 1.217221 1.459816 1.437670 1.558263 1.465237 1.416273 1.531297 1.496112 1.837869 1.377124 1.322529 1.598762 1.575997 1.711282 1.732104 1.590886 1.591514 1.357012 1.740998 1.975731 1.694280 1.656586 1.534136 1.883802 1.521551 1.749179 1.833360 2.223639 1.844124 1.587942 1.706347 1.882773 2.113554 1.877464 2.008929 1.872026 1.850041 2.028470 2.181933 2.137206 2.031720 1.956095 1.759294 2.025295 1.911192 1.902550 1.935797 2.177597 2.089379 2.146525 1.676860 2.053081 1.869058 2.116631 2.433073 2.075862 2.397311 2.256724 2.589548 2.224097 2.808393 2.066733 2.294366 1.859629 2.051524 2.141909 2.135550 2.313973 2.558182 2.498578 2.413499 2.702069 2.341084 2.151291 2.023241 2.192271 2.286899 2.246335 2.389472 2.480968 2.779103 2.529495 2.380461 2.647562 2.593225 2.471108 2.613265 2.857009 2.754557 2.610764 2.724825 2.900297 2.644637 2.768686 2.897588 2.820615 2.813967 2.820677 2.834283 2.800928 2.932205 2.933896 2.853401 2.957264 3.018026 2.831706 2.956931 2.956738 2.881832 2.771498 2.983498 2.914001 2.814245 2.841789 2.765266 2.859459 2.759007 2.708279 2.771959 2.708573 2.803895 2.724475 2.734539 2.662786 2.718892 2.788459 2.811451 2.636294 2.851416 2.668621 2.675495 2.705723 2.798751 2.910894 2.918639 2.901443 2.659970 2.994907 2.715425 2.891775 2.835327 2.956895 2.741896 3.066039 3.060698 3.538708 2.976329 3.554410 3.002804 5.117904 5.121017 5.163770 5.327796 5.230461 5.342955 57.408727 57.397312 57.395286 57.405075 57.392304 57.416715 57.409959 57.412874 57.406795 57.404329 57.401244 57.394776 57.392862 57.375059 57.387095 57.394347 57.389224 57.386517 57.383140 57.381454 80.073708 80.073959 105.847886 105.840938 105.845268 105.844540 105.843269 105.846318 1.332867706260D+03 PT39915.800S 2017-07-26T16:45:08.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 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 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 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|57 H 1S|2S|58 H 1S|2S 1.13223 0.85942 0.93858 0.88605 1.14324 1.11089 1.22321 0.31073 0.28371 0.40649 1.13230 0.85936 0.94745 0.87123 1.12498 1.14779 1.18459 0.28446 0.31654 0.35955 1.13227 0.85940 0.94567 0.86256 1.03883 1.22377 1.20490 0.19768 0.39658 0.39926 1.13248 0.85918 0.97459 0.84231 1.15416 1.13447 1.10897 0.37925 0.40808 0.22702 1.13242 0.85926 0.96656 0.84234 1.16151 1.20565 1.05446 0.39190 0.39175 0.27250 1.13244 0.85927 0.96944 0.83936 1.25321 1.10767 1.05276 0.42750 0.38935 0.23596 1.15904 0.83126 0.81772 0.69088 0.99467 1.13695 1.01844 0.18029 0.37867 0.18757 1.15906 0.83125 0.81862 0.68723 1.07294 1.02168 1.04960 0.26149 0.21791 0.24941 1.17424 0.81421 0.72286 0.61317 0.90728 0.88875 0.88729 0.15163 0.10434 0.14619 1.17426 0.81414 0.72538 0.62589 0.89610 0.88547 0.89781 0.11537 0.10143 0.15668 1.17426 0.81419 0.72651 0.60195 0.89934 0.88570 0.89409 0.14111 0.08228 0.14245 1.17424 0.81404 0.72963 0.61202 0.83255 0.89231 0.91518 0.03232 0.09969 0.10318 1.17425 0.81424 0.73151 0.62144 0.84932 0.88784 0.92724 0.12365 0.12687 0.19352 1.17445 0.81402 0.75454 0.39543 0.88662 0.74825 0.88576 -0.00785 -0.00986 -0.00963 1.17455 0.81387 0.80292 0.24822 0.78143 0.78037 0.90632 0.11099 0.13697 0.07042 1.17419 0.81427 0.72517 0.69213 0.93074 0.92142 0.88473 0.22884 0.22556 0.16360 1.17421 0.81423 0.72745 0.69540 0.89582 0.92589 0.90840 0.17929 0.22060 0.19421 1.17419 0.81427 0.72516 0.69213 0.90100 0.89357 0.94257 0.17140 0.18728 0.25854 1.17442 0.81430 0.79938 0.10982 0.81435 0.85042 0.84617 0.11059 0.05978 0.10812 1.17441 0.81437 0.79944 0.10618 0.83782 0.80832 0.86739 0.09410 0.13610 0.09708 1.17429 0.81412 0.74363 0.67427 0.78369 0.96815 0.88616 0.06989 0.19492 0.11745 1.17427 0.81434 0.75130 0.66029 0.93910 0.90652 0.82268 0.18276 0.15893 0.10792 1.17433 0.81392 0.75766 0.36234 0.86381 0.92214 0.82908 -0.02994 -0.21417 0.03788 1.17437 0.81401 0.75519 0.53080 0.86824 0.92763 0.83499 0.21142 0.06627 0.22058 1.17437 0.81401 0.75529 0.53179 0.85916 0.94714 0.82429 0.11388 0.22145 0.15980 1.17438 0.81412 0.75670 0.50080 0.85565 0.94724 0.82282 0.06933 0.16163 0.12852 1.17438 0.81412 0.75678 0.50132 0.86826 0.92662 0.83059 0.17493 -0.01145 0.19510 1.17439 0.81414 0.75708 0.51326 0.86541 0.92850 0.82939 0.15084 0.02085 0.18363 0.52117 0.27531 0.51846 0.25414 0.51535 0.25412 0.51517 0.24244 0.51571 0.25116 0.51786 0.27699 0.50998 0.19136 0.52028 0.26682 0.51486 0.22842 0.48766 0.16904 0.49542 0.18532 0.51443 0.27263 0.51009 0.20780 0.51284 0.26732 0.51283 0.27400 0.51301 0.26000 0.51296 0.25982 0.51455 0.27270 0.51273 0.26509 0.51001 0.20873 0.51673 0.25534 0.51680 0.25617 0.51540 0.24411 0.51431 0.24666 0.51355 0.24086 0.52013 0.23850 0.51995 0.23782 0.52058 0.24682 0.52047 0.24639 0.52035 0.24448 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.294556 -0.228240 -0.260907 -0.220527 -0.278360 -0.266972 -0.395484 -0.369186 -0.409953 -0.392517 -0.361882 -0.205163 -0.449889 0.368277 0.173937 -0.760671 -0.735489 -0.760111 0.312659 0.264794 -0.426558 -0.518126 0.482945 -0.403500 -0.401192 -0.231187 -0.230645 -0.237485 0.203526 0.227402 0.230533 0.242390 0.233129 0.205150 0.298660 0.212898 0.256718 0.343304 0.319251 0.212938 0.282112 0.219841 0.213171 0.226992 0.227221 0.212751 0.222180 0.281262 0.227933 0.227026 0.240484 0.239029 0.245594 0.241366 0.242229 0.232594 0.233138 0.235165 0.00000 -18.72948 -14.02997 -14.01732 -10.04758 -10.04270 -10.03060 -9.96853 -9.96620 -9.96491 -9.95384 -9.93119 -9.91629 -9.90972 -9.90939 -9.90909 -9.90743 -9.90496 -9.90415 -9.89857 -9.89601 -9.88169 -9.87652 -9.87593 -1.03049 -1.00122 -0.98534 -0.95246 -0.92099 -0.90807 -0.85950 -0.84035 -0.77924 -0.74086 -0.72741 -0.70783 -0.69871 -0.67575 -0.67045 -0.64512 -0.62161 -0.61822 -0.61633 -0.58543 -0.55816 -0.54883 -0.54574 -0.53113 -0.52492 -0.51619 -0.51005 -0.49241 -0.46335 -0.45529 -0.45198 -0.44763 -0.43518 -0.43255 -0.42384 -0.41916 -0.41468 -0.40857 -0.40451 -0.40107 -0.39543 -0.39205 -0.38769 -0.38598 -0.38075 -0.37597 -0.37501 -0.36716 -0.36366 -0.35909 -0.35382 -0.35005 -0.34165 -0.33739 -0.33114 -0.32791 -0.32720 -0.31970 -0.31414 -0.31191 -0.30755 -0.30195 -0.29810 -0.29641 -0.29401 -0.29295 -0.29159 -0.28091 -0.27750 -0.25030 -0.24614 -0.23317 -0.22984 -0.22793 -0.22404 -0.22152 -0.21076 -0.20649 -0.06483 -0.04915 -0.03993 -0.00616 0.00593 0.02252 0.05276 0.05639 0.06770 0.06989 0.08360 0.09071 0.09359 0.09438 0.09560 0.10088 0.10617 0.10810 0.11616 0.11911 0.11975 0.12782 0.13170 0.13428 0.13668 0.13862 0.14432 0.14885 0.15137 0.15231 0.15629 0.15792 0.16241 0.16372 0.16388 0.16688 0.17120 0.17518 0.17585 0.17804 0.18195 0.18963 0.19068 0.19308 0.19920 0.20164 0.20322 0.21159 0.21366 0.21485 0.22024 0.22471 0.22877 0.23211 0.23905 0.24108 0.24505 0.25934 0.26390 0.27001 0.27290 0.27586 0.27723 0.28081 0.28442 0.28767 0.29250 0.29398 0.29856 0.30172 0.30985 0.31378 0.31589 0.32387 0.32554 0.32909 0.33482 0.34021 0.34984 0.35482 0.35697 0.36296 0.36890 0.37152 0.37337 0.37785 0.38002 0.38494 0.38869 0.39066 0.39572 0.39825 0.40126 0.40753 0.41837 0.42343 0.42738 0.42807 0.43626 0.44124 0.44598 0.45107 0.46436 0.47192 0.47505 0.47995 0.48592 0.49161 0.49632 0.50280 0.50835 0.51035 0.52173 0.53221 0.53675 0.54463 0.56388 0.56974 0.60247 0.61349 0.61953 0.62515 0.62681 0.63001 0.63389 0.65552 0.67195 0.67540 0.68066 0.69200 0.70350 0.72352 0.74109 0.74614 0.75476 0.77586 0.78993 0.79724 0.80779 0.82265 0.82629 0.83613 0.84002 0.85089 0.85358 0.86206 0.87198 0.88084 0.88608 0.88821 0.89914 0.91900 0.92051 0.93168 0.94352 0.95910 0.96813 0.97267 0.97606 0.98061 0.99302 0.99951 1.01511 1.01971 1.02952 1.03688 1.04216 1.06055 1.06306 1.07447 1.08869 1.10085 1.10181 1.10703 1.11988 1.12749 1.13045 1.14299 1.14827 1.16132 1.17706 1.18112 1.18929 1.19339 1.22592 1.24126 1.24923 1.26136 1.26844 1.27777 1.28431 1.29308 1.30577 1.34432 1.36952 1.38529 1.45020 1.46131 1.49574 1.50869 1.67468 1.69474 1.69857 1.72354 1.75369 1.79035 22.30207 22.36868 22.37559 22.40722 22.48966 22.49726 22.52258 22.52309 22.55409 22.59497 22.59718 22.61704 22.63650 22.64343 22.65499 22.65782 22.66049 22.67349 22.67764 22.77629 31.49610 31.49811 41.49616 41.52727 41.52822 41.55223 41.55327 41.57018 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 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 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 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|57 H 1S|2S|58 H 1S|2S 1.13238 0.85933 0.94438 0.90805 1.10901 1.10131 1.20965 0.31201 0.33298 0.42619 1.13240 0.85927 0.95274 0.89004 1.06437 1.16669 1.18553 0.24419 0.36691 0.39212 1.13241 0.85929 0.95029 0.89410 0.99763 1.25117 1.16346 0.20251 0.46081 0.37504 1.13254 0.85915 0.97570 0.85863 1.20871 1.10969 1.05767 0.42445 0.40813 0.21061 1.13250 0.85922 0.96946 0.85665 1.15293 1.18856 1.04776 0.39904 0.39161 0.31189 1.13250 0.85921 0.96917 0.86166 1.26440 1.10261 1.02048 0.44211 0.42224 0.23240 1.15908 0.83123 0.81830 0.71202 0.96508 1.17631 0.99428 0.15117 0.43996 0.16458 1.15910 0.83124 0.81958 0.70079 1.05950 0.99456 1.07177 0.25974 0.19135 0.29164 1.17428 0.81425 0.72214 0.62329 0.90947 0.87243 0.88115 0.15143 0.08427 0.14304 1.17430 0.81416 0.72432 0.64298 0.91143 0.85744 0.88966 0.16306 0.07164 0.15196 1.17431 0.81421 0.72534 0.61641 0.90553 0.86952 0.88117 0.16172 0.06388 0.13548 1.17432 0.81404 0.72995 0.63035 0.80328 0.90558 0.89770 0.04518 0.10794 0.06292 1.17431 0.81425 0.72966 0.64258 0.82964 0.89833 0.90597 0.12337 0.12726 0.17253 1.17462 0.81396 0.75631 0.43766 0.84776 0.70758 0.90144 0.00280 0.01426 -0.00168 1.17464 0.81385 0.80369 0.28098 0.79536 0.76146 0.87607 0.10111 0.15204 0.06202 1.17422 0.81427 0.72327 0.71278 0.92806 0.92206 0.87017 0.22223 0.21528 0.14590 1.17425 0.81422 0.72639 0.70242 0.88874 0.92631 0.89767 0.17707 0.21884 0.18699 1.17423 0.81430 0.72509 0.69822 0.90591 0.87921 0.93359 0.18169 0.16289 0.23614 1.17454 0.81436 0.80202 0.13116 0.79844 0.84667 0.81859 0.10754 0.06624 0.11408 1.17451 0.81435 0.80092 0.13736 0.83095 0.78783 0.85260 0.07473 0.14176 0.08498 1.17440 0.81407 0.74211 0.71522 0.74139 0.90361 0.94895 0.10501 0.10784 0.22431 1.17437 0.81431 0.75245 0.67626 0.85037 0.90062 0.87731 0.14897 0.16402 0.14036 1.17440 0.81403 0.75899 0.36727 0.81038 0.89209 0.88431 0.13111 -0.16873 -0.13565 1.17441 0.81402 0.75494 0.56656 0.78983 0.92853 0.88775 0.22180 0.06427 0.17123 1.17441 0.81406 0.75489 0.54529 0.79757 0.92138 0.88643 0.22888 0.07673 0.19065 1.17442 0.81414 0.75593 0.52239 0.79424 0.91880 0.89109 0.21100 0.00416 0.14592 1.17442 0.81415 0.75536 0.52321 0.79748 0.91985 0.88718 0.21061 0.03730 0.11907 1.17443 0.81416 0.75702 0.53116 0.78842 0.93833 0.87280 0.17667 0.13298 0.03379 0.51465 0.28987 0.51275 0.26978 0.51138 0.26382 0.50982 0.23129 0.51130 0.26457 0.51231 0.29305 0.50672 0.20064 0.51432 0.27737 0.50914 0.23613 0.47847 0.16329 0.49151 0.18795 0.50926 0.28836 0.50636 0.22369 0.51040 0.25127 0.50926 0.29173 0.50975 0.26398 0.50928 0.25105 0.50918 0.28511 0.50947 0.27241 0.50643 0.22495 0.51531 0.26417 0.50792 0.24825 0.51241 0.24843 0.50969 0.24698 0.50942 0.24321 0.51135 0.21590 0.51584 0.25108 0.51544 0.25396 0.51600 0.25626 0.51551 0.25789 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.335286 -0.254259 -0.286709 -0.245267 -0.309627 -0.306796 -0.411998 -0.379272 -0.375742 -0.400937 -0.347570 -0.171254 -0.417919 0.345287 0.178776 -0.728245 -0.712899 -0.711274 0.326362 0.300006 -0.476910 -0.499060 0.471799 -0.373326 -0.390295 -0.232081 -0.238637 -0.219767 0.195484 0.217468 0.224803 0.258893 0.224130 0.194643 0.292640 0.208314 0.254732 0.358243 0.320540 0.202383 0.269950 0.238329 0.199011 0.226269 0.239674 0.205707 0.218112 0.268616 0.220524 0.243829 0.239154 0.243328 0.247361 0.272743 0.233084 0.230597 0.227745 0.226595 0.00000 4.01253071e-01 -6.97125014e-01 -8.17936399e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0199 -1.7719 -2.0790 2.9158 -151.7293 -152.3279 -172.9912 -27.2752 -0.5652 -1.7864 7.2868 6.6883 -13.9751 -27.2752 -0.5652 -1.7864 -16.0738 -81.7889 -1.6312 4.7827 -119.2137 -51.3998 -23.7228 16.4598 -32.3915 -2.8324 -6676.4483 -10191.9012 -1179.1919 319.7863 341.7345 -126.9828 145.2174 315.2582 109.5204 -2674.2622 -1349.5573 -2176.5767 65.2193 -29.0515 203.2144 0 -1339.3368691 3.446E-9 8.685E-6 5.4175644,4.9725647,-10.3901291,-20.2784758,-0.4202477,-1.3281436 C01[X(C20H30N2O6)] 0.4012531 -0.697125 -0.8179364 @ 0.000016665 -0.000007421 -0.000018446 0.000012065 -0.000001337 0.000010086 -0.000025369 -0.000007429 -0.000013479 0.000001171 0.000004500 0.000007459 -0.000001328 0.000011451 0.000011904 -0.000008355 -0.000001256 -0.000016850 -0.000004045 0.000005351 0.000003099 0.000004722 0.000015865 0.000002169 0.000007593 0.000000611 0.000004351 0.000013828 0.000019436 -0.000006816 0.000000166 -0.000002895 0.000002159 0.000001082 -0.000043807 -0.000005921 0.000017166 -0.000008545 0.000006907 -0.000028225 0.000011510 0.000006331 -0.000008725 0.000010441 0.000001392 0.000004240 0.000003230 0.000018491 -0.000015739 0.000000414 -0.000005645 0.000012358 0.000016005 0.000022325 -0.000010075 -0.000010749 -0.000015403 0.000017525 0.000007642 0.000014577 0.000012654 -0.000000837 0.000006930 0.000014670 -0.000008574 -0.000005903 0.000002315 0.000001064 0.000001025 -0.000005011 -0.000000204 -0.000010913 0.000007415 -0.000003047 0.000006987 -0.000003429 -0.000002542 -0.000008744 0.000003337 -0.000002354 0.000003765 -0.000002956 -0.000009570 0.000002499 -0.000007419 0.000002124 0.000007244 0.000006595 0.000000615 0.000003392 -0.000004076 0.000002445 -0.000007429 0.000000972 -0.000003015 -0.000002962 0.000000658 -0.000002413 -0.000002981 -0.000006814 0.000006453 -0.000005834 -0.000001206 0.000012903 -0.000011074 -0.000004519 0.000009310 0.000002728 -0.000009698 -0.000000358 -0.000002797 -0.000001893 0.000007814 0.000005291 -0.000007856 -0.000005696 0.000010038 0.000004028 -0.000006630 -0.000004945 -0.000005476 -0.000004364 -0.000003183 0.000006090 0.000003788 -0.000006741 0.000001627 -0.000000749 0.000000753 -0.000001684 0.000002810 0.000007364 0.000005493 -0.000001224 0.000005381 -0.000006684 -0.000010946 -0.000005606 -0.000002775 -0.000001878 0.000004166 -0.000004392 -0.000006252 -0.000011169 0.000004449 -0.000000642 0.000004224 0.000003111 -0.000003102 -0.000008632 -0.000004221 0.000003933 -0.000005686 0.000000356 -0.000000713 0.000002720 0.000002294 0.000009126 -0.000001068 -0.000004283 0.000004347 -0.000000577 0.000001400 0.000001307 0.000002710 -0.000000370 -0.000002847 -0.000001776 -0.000000526 -0.000006594 0.000003348 0.000001106 -0.000006505 -0.000001234 364.2237999999997 AuxInfo=1/0/N:16,17,18,22,28,26,27,9,11,24,25,10,13,21,23,12,15,19,20,14,8,7,4,5,6,2,3,1/E:(1,2,3)(6,7)(10,11)/CRV:5.3,6.3,7.3,10.3,11.3,15.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:58OOOO1O1O1NNCCCCCCC3CCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s7s10;s8s11;s1;s2s4s12;s14;s14;s14;s1s5s8;s3s6s7;s3;s2;s21;s23;s23;s24;s25;s26s27;s9;s9;s10;s10;s11;s11;s12;s13;s13;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s21;s22;s22;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000102806 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C20H30N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 364.2237999999997 0 1 AuxInfo=1/0/N:16,17,18,22,28,26,27,9,11,24,25,10,13,21,23,12,15,19,20,14,8,7,4,5,6,2,3,1/E:(1,2,3)(6,7)(10,11)/CRV:5.3,6.3,7.3,10.3,11.3,15.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:58OOOO1O1O1NNCCCCCCC3CCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s7s10;s8s11;s1;s2s4s12;s14;s14;s14;s1s5s8;s3s6s7;s3;s2;s21;s23;s23;s24;s25;s26s27;s9;s9;s10;s10;s11;s11;s12;s13;s13;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s21;s22;s22;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17065.inp" -scrdir="/scratch/" chk=000102806-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000102806 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000388 0.000064 0.063123 0.022714 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.308788e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2674.3505626284 340 792 340 106 106 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 58 58 58 1.00e+00 60 F C20H30N2O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.2237999999997 AuxInfo=1/0/N:16,17,18,22,28,26,27,9,11,24,25,10,13,21,23,12,15,19,20,14,8,7,4,5,6,2,3,1/E:(1,2,3)(6,7)(10,11)/CRV:5.3,6.3,7.3,10.3,11.3,15.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:58OOOO1O1O1NNCCCCCCC3CCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s7s10;s8s11;s1;s2s4s12;s14;s14;s14;s1s5s8;s3s6s7;s3;s2;s21;s23;s23;s24;s25;s26s27;s9;s9;s10;s10;s11;s11;s12;s13;s13;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s21;s22;s22;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1774603 0.1048478 0.0725064 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= 26106 NPrTT= 132006 LenC2= 20960 LenP2D= 61375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 1.09D-03 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 323 323 323 323 323 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1338.67408582046 -1338.49691688890 0.177168931565 -1339.07133758041 -0.574420691516 -1338.99978472385 0.071552856565 -1339.25557833612 -0.255793612270 -1339.33513130940 -0.079552973277 -1339.33588425994 -0.000752950541 -1339.33662738958 -0.000743129645 -1339.33669728346 -0.000069893876 -1339.33679141548 -0.000094132026 -1339.33679342708 -0.000002011597 -1339.33678901333 0.000004413750 -1339.33679746054 -0.000008447210 -1339.33679774368 -0.000000283136 -1339.33679775135 -0.000000007672 -1339.33679775185 -0.000000000501 -1339.33679775203 -0.000000000177 -1339.33679775197 0.000000000055 -1339.33679775 18 1.332867981842e+03 -8.477026301631e+03 3.130470959409e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370114 IEndB= 370114 NGot= 402653184 MDV= 402415651 LenX= 402415651 LenY= 402299610 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 402652260 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= 660000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.48D-14 1.00D-09 XBig12= 3.61D+02 6.99D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.48D-14 1.00D-09 XBig12= 1.76D+02 3.91D+00. 174 vectors produced by pass 2 Test12= 2.48D-14 1.00D-09 XBig12= 4.92D-01 5.64D-02. 174 vectors produced by pass 3 Test12= 2.48D-14 1.00D-09 XBig12= 2.21D-04 1.05D-03. 97 vectors produced by pass 4 Test12= 2.48D-14 1.00D-09 XBig12= 2.12D-08 9.56D-06. 8 vectors produced by pass 5 Test12= 2.48D-14 1.00D-09 XBig12= 1.94D-12 1.45D-07. 3 vectors produced by pass 6 Test12= 2.48D-14 1.00D-09 XBig12= 1.24D-15 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 804 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.954 21.648 222.543 -1.200 -19.935 211.634 454.786 22.918 331.274 2.313 -58.405 453.709 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12778.800S 2017-07-26T17:39:02.000+02:00 -18.82812 -18.79515 -18.78213 -18.77940 -18.74386 -18.72948 -14.02996 -14.01733 -10.04758 -10.04269 -10.03061 -9.96851 -9.96621 -9.96492 -9.95384 -9.93119 -9.91628 -9.90971 -9.90938 -9.90909 -9.90741 -9.90494 -9.90415 -9.89857 -9.89602 -9.88169 -9.87651 -9.87592 -1.03050 -1.00121 -0.98534 -0.95247 -0.92098 -0.90807 -0.85949 -0.84035 -0.77923 -0.74085 -0.72741 -0.70783 -0.69870 -0.67575 -0.67045 -0.64512 -0.62160 -0.61822 -0.61633 -0.58543 -0.55816 -0.54882 -0.54574 -0.53112 -0.52492 -0.51619 -0.51005 -0.49241 -0.46335 -0.45528 -0.45197 -0.44763 -0.43518 -0.43255 -0.42383 -0.41916 -0.41467 -0.40857 -0.40451 -0.40107 -0.39543 -0.39205 -0.38769 -0.38597 -0.38075 -0.37596 -0.37501 -0.36716 -0.36366 -0.35908 -0.35382 -0.35005 -0.34165 -0.33740 -0.33115 -0.32792 -0.32719 -0.31970 -0.31414 -0.31190 -0.30754 -0.30195 -0.29810 -0.29642 -0.29401 -0.29295 -0.29159 -0.28091 -0.27751 -0.25030 -0.24613 -0.23318 -0.22983 -0.22793 -0.22404 -0.22151 -0.21076 -0.20649 -0.06484 -0.04915 -0.03992 -0.00616 0.00592 0.02252 0.05276 0.05638 0.06770 0.06990 0.08362 0.09070 0.09359 0.09439 0.09559 0.10088 0.10618 0.10809 0.11618 0.11911 0.11975 0.12781 0.13171 0.13428 0.13668 0.13861 0.14432 0.14885 0.15137 0.15231 0.15627 0.15792 0.16242 0.16373 0.16388 0.16689 0.17121 0.17520 0.17586 0.17803 0.18196 0.18962 0.19069 0.19309 0.19920 0.20164 0.20322 0.21159 0.21366 0.21485 0.22025 0.22473 0.22876 0.23211 0.23906 0.24108 0.24504 0.25934 0.26392 0.27002 0.27287 0.27585 0.27723 0.28081 0.28441 0.28765 0.29251 0.29398 0.29857 0.30170 0.30983 0.31377 0.31591 0.32388 0.32555 0.32906 0.33482 0.34020 0.34982 0.35485 0.35698 0.36295 0.36890 0.37153 0.37339 0.37783 0.38001 0.38494 0.38869 0.39066 0.39573 0.39824 0.40124 0.40756 0.41839 0.42343 0.42741 0.42809 0.43626 0.44125 0.44596 0.45108 0.46435 0.47191 0.47508 0.47996 0.48594 0.49159 0.49634 0.50280 0.50835 0.51036 0.52173 0.53222 0.53675 0.54469 0.56388 0.56975 0.60246 0.61348 0.61952 0.62515 0.62680 0.63003 0.63391 0.65541 0.67198 0.67540 0.68070 0.69201 0.70351 0.72353 0.74110 0.74613 0.75476 0.77589 0.78996 0.79724 0.80776 0.82265 0.82630 0.83615 0.84001 0.85090 0.85359 0.86206 0.87198 0.88083 0.88607 0.88820 0.89914 0.91902 0.92051 0.93170 0.94351 0.95909 0.96814 0.97270 0.97608 0.98061 0.99302 0.99950 1.01512 1.01972 1.02949 1.03691 1.04218 1.06054 1.06306 1.07448 1.08869 1.10087 1.10183 1.10704 1.11987 1.12749 1.13046 1.14301 1.14827 1.16132 1.17707 1.18113 1.18929 1.19339 1.22592 1.24128 1.24924 1.26135 1.26845 1.27777 1.28434 1.29309 1.30580 1.34433 1.36954 1.38530 1.45020 1.46132 1.49579 1.50870 1.67471 1.69475 1.69860 1.72354 1.75370 1.79034 22.30208 22.36868 22.37558 22.40722 22.48966 22.49725 22.52259 22.52309 22.55410 22.59497 22.59719 22.61705 22.63650 22.64342 22.65500 22.65782 22.66049 22.67349 22.67764 22.77630 31.49610 31.49811 41.49615 41.52726 41.52824 41.55223 41.55326 41.57018 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.335220 -0.254329 -0.286701 -0.245295 -0.309616 -0.306714 -0.411950 -0.379152 -0.376002 -0.400598 -0.347573 -0.171140 -0.417937 0.345139 0.178832 -0.728065 -0.712697 -0.711293 0.326200 0.299778 -0.476667 -0.499146 0.471573 -0.373383 -0.390297 -0.231899 -0.238636 -0.219762 0.195529 0.217487 0.224712 0.258837 0.224168 0.194636 0.292605 0.208344 0.254717 0.358251 0.320554 0.202346 0.269920 0.238300 0.198959 0.226232 0.239632 0.205688 0.218111 0.268624 0.220501 0.243782 0.239185 0.243329 0.247362 0.272804 0.233069 0.230533 0.227744 0.226593 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 C C C C C C C C C C C C C C C C C C C C -0.335220 -0.254329 -0.286701 -0.245295 -0.309616 -0.306714 -0.053699 -0.058598 0.037014 0.082950 0.071230 0.121466 0.045124 0.345139 0.178832 -0.017498 -0.047875 -0.018870 0.326200 0.299778 -0.012384 0.230730 0.471573 -0.100580 -0.157229 -0.001367 -0.010891 0.006832 0.00000 -7.71844151e-01 -2.97712919e-01 -7.94571003e-01 3.03953761e+02 2.16483419e+01 2.22542543e+02 -1.20025304e+00 -1.99348832e+01 2.11633681e+02 -10.1773 -3.7554 -1.3017 -0.0005 0.0002 0.0004 6.2969 8.0783 13.8617 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.4864 7.8175 13.8007 21.8984 29.8874 33.3413 39.5487 46.6972 58.4996 63.3567 83.5980 91.1487 101.6633 111.5078 114.5180 121.5627 130.9893 149.4332 162.8109 173.2585 175.5302 193.5049 227.1674 236.3182 242.3518 244.7976 249.7977 261.1003 277.1734 303.2183 308.0152 318.8453 330.5207 337.9104 364.3313 389.7848 404.3032 408.9938 434.8534 460.4748 473.4799 504.4513 508.7094 561.2106 569.4956 595.4392 613.4948 618.1393 635.4372 665.7692 668.2172 699.7137 703.0627 705.8231 729.9348 742.4102 747.2432 757.8770 807.4285 811.5372 815.2835 825.1431 859.4491 878.1727 892.2000 901.4572 913.1906 918.7679 923.3453 934.3507 956.7414 959.7258 972.7338 982.4544 989.6885 993.9824 1000.0730 1003.4251 1027.1020 1030.1808 1035.6744 1065.2650 1090.0111 1091.0744 1099.5093 1113.5446 1121.3963 1141.3344 1151.7401 1159.9194 1164.8897 1172.7456 1179.3749 1189.9179 1203.5389 1212.7281 1222.5862 1225.2766 1239.6843 1254.3852 1254.7515 1270.9111 1284.6366 1291.2695 1303.7367 1331.1220 1331.7957 1349.6769 1354.3142 1360.5952 1368.8944 1373.4506 1375.5854 1385.2492 1398.2403 1424.5126 1441.4510 1445.4429 1453.3306 1454.5359 1457.5902 1460.3353 1461.8407 1463.8126 1467.0555 1467.8313 1470.3631 1476.5757 1477.5921 1480.1751 1483.2824 1485.2549 1503.4223 1593.6598 1614.5169 1628.4130 1648.6519 1650.7627 2954.0095 2975.1757 2986.4569 2986.8793 2987.6713 2992.3985 3000.3095 3008.9055 3010.1141 3013.1120 3033.7068 3044.6036 3069.4862 3073.5270 3078.7542 3081.5152 3092.1488 3095.3133 3107.9325 3111.0486 3113.0470 3115.5511 3118.3739 3125.5997 3138.2685 3149.8440 3156.3566 3162.3945 3526.0673 3576.2949 4.4693 4.1363 4.3565 4.8398 4.4298 5.0486 4.5027 5.5223 5.2563 6.0738 5.3295 7.4336 3.8149 2.2528 1.3807 2.2735 2.9348 4.4017 3.4137 2.2511 1.3711 3.9539 5.0858 1.0661 1.1048 4.1772 3.9641 4.6424 2.7882 5.4163 3.7664 3.4895 2.6093 2.9669 2.4460 3.0852 2.8219 2.7430 2.8497 3.2123 2.9462 3.3526 3.0836 1.2057 3.8620 4.9706 4.0206 5.1327 1.2335 5.1658 4.3980 6.0829 9.7125 2.0023 4.1854 1.4781 3.6947 2.1647 2.0812 3.6709 3.5121 2.7473 1.2541 3.4184 3.9746 2.6570 1.5952 2.4065 1.9306 1.5267 1.2039 3.9310 2.0177 1.4137 5.2080 2.8078 1.3671 3.5265 2.2268 1.4219 1.4215 2.5792 2.9194 1.5518 2.1381 1.2697 4.1506 2.7843 1.4762 2.4453 2.2565 1.0558 1.6154 1.1318 1.8894 1.9417 2.8011 1.5278 1.1599 1.4151 2.9408 2.9222 1.2472 1.1248 1.2509 1.2807 1.3651 1.3755 1.4061 1.3771 1.3973 1.2311 1.2353 7.8736 1.2178 1.1975 2.1175 1.0601 1.1134 1.0505 1.0832 1.1472 1.0945 1.0533 1.0567 1.0533 1.0664 1.9317 1.1404 1.0568 1.8087 2.0966 1.0670 6.0942 6.0459 9.7462 8.2795 9.0015 1.0609 1.0620 1.0362 1.0354 1.0658 1.0365 1.0665 1.0324 1.0903 1.0773 1.0588 1.1007 1.1035 1.0989 1.0989 1.0990 1.0993 1.1001 1.1070 1.1002 1.1049 1.0995 1.0859 1.0879 1.0921 1.0963 1.1051 1.1015 1.0775 1.0772 0.0000 0.0001 0.0005 0.0014 0.0023 0.0033 0.0041 0.0071 0.0106 0.0144 0.0219 0.0364 0.0232 0.0165 0.0107 0.0198 0.0297 0.0579 0.0533 0.0398 0.0249 0.0872 0.1546 0.0351 0.0382 0.1475 0.1457 0.1865 0.1262 0.2934 0.2105 0.2090 0.1679 0.1996 0.1913 0.2762 0.2718 0.2703 0.3175 0.4013 0.3891 0.5026 0.4702 0.2237 0.7380 1.0383 0.8916 1.1555 0.2934 1.3491 1.1570 1.7547 2.8286 0.5877 1.3139 0.4800 1.2155 0.7325 0.7994 1.4244 1.3754 1.1021 0.5458 1.5532 1.8641 1.2721 0.7838 1.1969 0.9698 0.7853 0.6493 2.1333 1.1248 0.8039 3.0055 1.6345 0.8056 2.0920 1.3841 0.8891 0.8983 1.7244 2.0436 1.0884 1.5229 0.9276 3.0753 2.1369 1.1537 1.9384 1.8041 0.8556 1.3238 0.9441 1.6125 1.6825 2.4669 1.3514 1.0502 1.3119 2.7280 2.7810 1.2127 1.1050 1.2527 1.3370 1.4265 1.4763 1.5195 1.5020 1.5426 1.3683 1.3772 8.9019 1.4028 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