Gaussian 09 GINC-KIMIK2125 CBGUSER 000052664 EM64L-G09RevD.01 18-May-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 322.25159999999977 0 1 AuxInfo=1/0/N:12,25,26,21,23,22,24,11,9,17,19,18,20,7,8,10,6,4,15,16,14,13,5,3,2,1/E:(2,3)(4,5,6,7)(10,11,12,13)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,19.3,20.3,22.3,25.1/rA:53OO1NCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;s4;s5s7;s4;s3;s9s10;s5;s1s2;s13;s14;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9256.inp" -scrdir="/scratch/" chk=000052664.chk nprocshared=8 mem=31GB #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 000052664 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 5 13 13 5 6 10 6 7 9 27 8 12 28 29 8 30 31 32 33 11 34 35 11 36 37 38 39 40 41 42 14 15 16 43 17 19 18 20 21 44 22 45 23 46 24 47 25 48 26 49 25 50 26 51 52 53 1.4419 1.3639 1.2246 1.4803 1.471 1.4712 1.529 1.5362 1.5379 1.0974 1.5448 1.5372 1.0978 1.0969 1.5312 1.0962 1.0982 1.0986 1.0932 1.5296 1.0983 1.0961 1.5313 1.0955 1.0989 1.0931 1.0971 1.0966 1.0934 1.0964 1.5256 1.5228 1.5235 1.102 1.3795 1.3795 1.3793 1.3791 1.3948 1.0858 1.3949 1.0836 1.3948 1.0847 1.395 1.0857 1.3947 1.0861 1.3948 1.0861 1.3949 1.0861 1.3949 1.0861 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 5 5 5 6 6 6 6 7 7 9 1 1 1 3 3 8 3 3 3 4 4 28 4 4 4 8 8 30 5 5 5 7 7 32 4 4 4 11 11 34 3 3 3 11 11 36 9 9 9 10 10 38 5 5 5 40 40 41 1 1 2 13 13 13 15 15 16 14 14 17 14 14 18 15 15 21 16 16 22 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 6 10 10 7 9 27 9 27 27 3 8 12 8 12 12 4 28 29 28 29 29 8 30 31 30 31 31 7 32 33 32 33 33 11 34 35 34 35 35 11 36 37 36 37 37 10 38 39 38 39 39 40 41 42 41 42 42 2 14 14 15 16 43 16 43 43 17 19 19 18 20 20 21 44 44 22 45 45 23 46 46 24 47 47 25 48 48 26 49 49 25 50 50 26 51 51 23 52 52 24 53 53 115.2163 110.629 116.78 108.9244 109.2418 109.4528 109.0054 113.5673 107.7274 107.7407 109.7231 105.8608 104.6274 114.2857 112.2797 109.428 109.8948 109.9872 110.8739 110.4267 110.4477 105.1247 113.5361 110.5346 108.2244 109.7834 108.2025 106.2609 113.1089 109.7762 111.2926 107.6923 109.1378 105.4925 113.9101 107.9115 110.6693 107.8538 109.9228 106.2245 115.627 111.1227 107.4744 109.7478 107.9436 104.2236 113.0052 110.0936 108.9827 110.2372 109.1686 105.0341 110.9624 114.5897 111.056 105.8471 107.1194 106.8437 125.5058 109.3336 125.1117 113.8561 112.983 103.9249 111.9801 106.3974 106.8813 118.867 118.8775 122.2555 118.8385 118.859 122.3025 118.8725 121.6071 119.5203 118.8504 123.3337 117.7988 118.866 122.7037 118.4124 118.843 121.6906 119.4661 120.0018 120.0011 119.997 120.0011 120.0285 119.9695 120.0033 120.0104 119.9854 120.0053 119.9993 119.9954 120.0008 120.0017 119.9974 119.9979 119.9972 120.0048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 13 13 13 5 5 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 7 7 7 9 9 9 27 27 27 6 6 6 9 9 9 27 27 27 6 6 6 7 7 7 27 27 27 1 1 1 3 3 3 12 12 12 1 1 1 3 3 3 8 8 8 4 4 4 30 30 30 31 31 31 4 4 4 34 34 34 35 35 35 3 3 3 36 36 36 37 37 37 1 1 1 2 2 2 13 13 16 16 43 43 13 13 15 15 43 43 14 14 19 19 14 14 17 17 14 14 20 20 14 14 18 18 15 15 44 44 16 16 45 45 15 15 46 46 16 16 47 47 17 17 48 48 18 18 49 49 19 19 50 50 20 20 51 51 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 5 5 5 13 13 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 3 8 12 2 14 1 8 12 1 8 12 4 28 29 4 28 29 11 36 37 11 36 37 3 28 29 3 28 29 3 28 29 8 30 31 8 30 31 8 30 31 11 34 35 11 34 35 11 34 35 7 32 33 7 32 33 7 32 33 40 41 42 40 41 42 40 41 42 5 32 33 5 32 33 5 32 33 10 38 39 10 38 39 10 38 39 9 38 39 9 38 39 9 38 39 15 16 43 15 16 43 17 19 17 19 17 19 18 20 18 20 18 20 21 44 21 44 23 46 23 46 22 45 22 45 24 47 24 47 25 48 25 48 26 49 26 49 25 50 25 50 26 51 26 51 23 52 23 52 24 53 24 53 21 52 21 52 22 53 22 53 -56.2154 -179.9999 64.436 -0.0015 177.5577 -64.695 54.0089 179.4051 169.9832 -71.3129 54.0833 -64.1971 174.0285 58.1893 65.4466 -56.3278 -172.167 70.6398 -55.3085 -168.7471 -55.5335 178.5182 65.0796 62.4085 -176.0797 -60.2301 -62.5096 59.0022 174.8518 179.8812 -58.607 57.2426 -51.0495 -174.9241 69.0913 71.4366 -52.4379 -168.4226 -169.3245 66.801 -49.1837 48.6567 -71.0624 173.1035 -73.7129 166.5681 50.734 167.0558 47.3367 -68.4974 78.3912 -41.9105 -158.3197 -42.4787 -162.7804 80.8104 -169.3626 70.3357 -46.0735 163.3031 -76.9011 44.2728 -77.7597 42.036 163.2099 50.2514 170.0471 -68.779 41.3759 162.8589 -83.0949 165.6581 -72.8589 41.1873 -78.7773 42.7058 156.7519 -38.5721 85.1711 -160.125 81.1796 -155.0772 -40.3734 -163.4184 -39.6752 75.0286 42.2583 -81.4058 163.7064 168.9042 45.24 -69.6478 -78.1003 158.2356 43.3477 58.094 -172.7012 -57.2251 -124.3349 4.8699 120.346 -149.9697 29.9978 80.3212 -99.7113 -36.115 143.8525 -89.9809 90.0014 40.18 -139.8377 156.3234 -23.6943 179.9917 -0.0827 0.0254 179.951 -179.9825 1.5823 -0.0162 -178.4514 179.9909 1.5322 0.0092 -178.4495 -179.9828 -0.192 -0.0011 179.7897 -0.0186 179.943 -179.9458 0.0158 -0.01 -179.6523 178.5342 -1.108 0.0002 -179.6478 178.5032 -1.1448 -0.0062 179.9262 -179.8017 0.1307 0.0034 179.9128 -179.9582 -0.0487 0.003 -179.8982 179.6455 -0.2557 0.0059 -179.9036 179.654 -0.2555 0.0052 179.9063 -179.9272 -0.026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 318 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 112255 LenC2= 19195 LenP2D= 59379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 7.87D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00275 0.00310 0.00440 0.00474 0.00550 0.00718 0.01310 0.01477 0.01523 0.01662 0.01681 0.02143 0.02148 0.02155 0.02156 0.02157 0.02157 0.02158 0.02159 0.02186 0.02199 0.02231 0.02256 0.02261 0.02292 0.02310 0.02435 0.02478 0.02705 0.02853 0.03647 0.03859 0.03916 0.04168 0.04346 0.04684 0.04785 0.04844 0.04905 0.04931 0.05264 0.05332 0.05402 0.05601 0.05633 0.05769 0.05943 0.06372 0.06684 0.06804 0.06885 0.07113 0.07470 0.08209 0.08536 0.08564 0.08650 0.08792 0.09145 0.09192 0.09588 0.09695 0.10525 0.11231 0.12408 0.14602 0.15255 0.15784 0.15884 0.15950 0.15966 0.15987 0.16000 0.16000 0.16001 0.16002 0.16005 0.16020 0.16050 0.16175 0.17232 0.17579 0.19035 0.19792 0.20698 0.21953 0.21996 0.22007 0.22039 0.23086 0.23286 0.23989 0.24865 0.25303 0.26442 0.27011 0.27484 0.27663 0.27854 0.28052 0.28432 0.28638 0.28971 0.29233 0.30288 0.31246 0.32223 0.33369 0.33632 0.33800 0.33823 0.33878 0.33908 0.33940 0.33984 0.33996 0.34058 0.34082 0.34101 0.34114 0.34151 0.34277 0.34428 0.34429 0.34827 0.35104 0.35251 0.35266 0.35268 0.35270 0.35270 0.35271 0.35314 0.35443 0.35581 0.35740 0.38601 0.39788 0.42497 0.42582 0.43257 0.43836 0.46394 0.46494 0.46527 0.46652 0.48231 0.48874 0.49116 0.50072 0.56019 0.92668 RFO step: Lambda=-4.54954108D-08. 1 2 3 0.00159719 0.00000107 0.00000000 0.00000057 0.00000002 0.00000002 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 A100 A101 A102 A103 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 2.91128 2.63449 2.36208 2.78436 2.82124 2.81414 2.92232 2.93874 2.94418 2.09619 2.94964 2.90523 2.09035 2.08522 2.93375 2.09356 2.09407 2.08918 2.08810 2.94124 2.09790 2.09375 2.94558 2.08360 2.09344 2.09063 2.09414 2.08684 2.07827 2.08623 2.91536 2.90349 2.91547 2.08478 2.68207 2.68060 2.67909 2.67754 2.66817 2.07378 2.66765 2.06890 2.67123 2.06806 2.67162 2.07352 2.67234 2.07119 2.67398 2.07103 2.67074 2.07142 2.67071 2.07121 2.07095 2.07091 2.12423 1.96253 2.03704 1.91336 1.87035 1.89958 1.91288 2.02521 1.87606 1.87812 1.85076 1.77374 1.90814 2.00638 1.97296 1.93667 1.91196 1.87776 1.90513 1.94771 1.94005 1.87963 1.99010 1.92706 1.87543 1.90407 1.89989 1.86269 2.00361 1.89183 1.86547 1.92079 1.91527 1.86089 1.99892 1.87274 1.92287 1.89015 1.91587 1.85720 1.97776 1.91691 1.85509 1.93689 1.90904 1.86284 1.95108 1.92362 1.91348 1.91263 1.90694 1.85348 1.93395 1.93097 1.90252 1.91779 1.87848 1.89897 2.19747 1.89438 2.19120 1.98882 1.89077 1.85194 1.96781 1.88527 1.87224 2.05673 2.15487 2.07115 2.11757 2.08814 2.07744 2.11164 2.08423 2.08730 2.10046 2.08833 2.09438 2.10036 2.08407 2.09854 2.10605 2.08573 2.09139 2.09453 2.09163 2.09701 2.10102 2.08895 2.09321 2.10516 2.08524 2.09278 2.09475 2.09227 2.09616 2.08351 2.09893 2.10075 2.08662 2.09849 2.09808 -1.11527 3.06495 1.01700 -0.15401 2.97018 -1.10567 0.83891 3.08711 2.94466 -1.39395 0.85425 -1.12938 3.03351 0.99857 1.16716 -0.95313 -2.98807 1.22558 -0.95151 -2.96043 -1.03096 3.07513 1.06621 1.13556 -3.07002 -0.97134 -1.06724 1.01037 3.10905 -3.11691 -1.03930 1.05938 -0.90617 -3.05699 1.20105 1.21968 -0.93114 -2.95628 -2.96108 1.17129 -0.85386 0.86166 -1.23689 3.03140 -1.24861 2.93604 0.92114 2.93326 0.83472 -1.18018 1.38729 -0.76790 -2.76769 -0.60260 -2.75780 1.52560 -2.86871 1.25928 -0.74050 2.92143 -1.23017 0.85730 -1.30460 0.82698 2.91445 0.97902 3.11061 -1.08510 0.65585 2.79551 -1.44510 2.81909 -1.32442 0.71815 -1.43767 0.70200 2.74457 -0.73123 1.40042 -2.84860 1.35762 -2.79392 -0.75975 -2.90468 -0.77304 1.26113 0.80473 -1.33321 2.92588 2.97098 0.83304 -1.19106 -1.26147 2.88378 0.85968 2.24852 -1.82920 0.17642 -0.91040 1.29507 -2.98250 -2.54418 0.62958 1.57448 -1.53494 -0.49118 2.68258 -1.21391 1.91795 1.00373 -2.14760 3.07700 -0.07433 -3.10672 0.02850 0.00429 3.13950 3.10942 -0.05461 0.00025 3.11941 3.13742 0.00174 0.00551 -3.13018 -3.14067 0.00613 -0.00858 3.13821 -0.00416 3.14054 -3.13936 0.00534 0.00055 -3.14146 3.13622 -0.00580 -0.00494 3.13604 -3.12392 0.01707 0.00559 -3.13430 -3.14122 0.00207 -0.00056 -3.13925 3.13792 -0.00077 -0.00363 3.13779 3.13839 -0.00338 0.00508 -3.13942 -3.13590 0.00279 0.00057 -3.14084 3.14046 -0.00095 -0.00005 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00003 -0.00006 0.00005 0.00002 -0.00006 0.00005 -0.00004 -0.00002 0.00000 0.00008 0.00007 0.00006 -0.00011 -0.00007 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00003 0.00005 0.00003 -0.00001 -0.00003 -0.00004 0.00000 -0.00002 -0.00004 0.00003 0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00004 0.00000 0.00011 0.00001 -0.00008 0.00000 -0.00005 0.00000 0.00001 -0.00001 0.00002 0.00003 -0.00003 -0.00003 -0.00005 0.00001 0.00002 0.00003 -0.00002 0.00001 -0.00004 0.00004 0.00000 -0.00004 0.00003 -0.00005 -0.00007 0.00004 0.00009 -0.00007 0.00008 0.00000 -0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00085 -0.00096 -0.00095 0.00064 0.00063 -0.00024 -0.00011 -0.00026 -0.00011 0.00002 -0.00013 0.00008 0.00007 0.00005 -0.00003 -0.00004 -0.00005 0.00002 -0.00007 -0.00003 0.00012 0.00003 0.00007 0.00000 -0.00003 0.00002 -0.00011 -0.00014 -0.00008 -0.00006 -0.00008 -0.00003 0.00003 0.00001 0.00000 0.00013 0.00011 0.00010 0.00010 0.00008 0.00007 0.00003 0.00006 0.00007 -0.00008 -0.00006 -0.00005 -0.00004 -0.00002 0.00000 0.00023 0.00026 0.00028 0.00014 0.00018 0.00019 0.00032 0.00035 0.00037 -0.00006 -0.00006 -0.00003 -0.00008 -0.00008 -0.00004 -0.00016 -0.00015 -0.00012 -0.00012 -0.00019 -0.00017 -0.00008 -0.00014 -0.00013 -0.00012 -0.00018 -0.00017 0.00011 0.00015 0.00012 0.00008 0.00012 0.00009 0.00010 0.00014 0.00011 -0.00013 -0.00015 -0.00012 -0.00003 -0.00005 -0.00001 -0.00007 -0.00009 -0.00005 -0.00035 -0.00044 -0.00035 -0.00035 -0.00045 -0.00035 -0.00105 -0.00128 -0.00099 -0.00123 -0.00110 -0.00134 -0.00150 -0.00176 -0.00158 -0.00184 -0.00150 -0.00176 -0.00013 -0.00015 0.00009 0.00008 0.00017 0.00026 -0.00007 0.00002 -0.00031 -0.00045 -0.00005 -0.00019 0.00025 0.00029 -0.00001 0.00004 -0.00005 0.00000 -0.00004 0.00001 0.00004 0.00001 0.00018 0.00015 0.00000 0.00002 -0.00009 -0.00008 0.00008 0.00005 0.00003 0.00000 -0.00001 0.00008 -0.00006 0.00003 0.00003 -0.00001 0.00006 0.00001 0.00004 -0.00005 0.00003 -0.00006 -0.00009 -0.00005 -0.00006 -0.00002 2.91106 2.63459 2.36204 2.78454 2.82128 2.81417 2.92229 2.93876 2.94417 2.09619 2.94966 2.90520 2.09036 2.08521 2.93374 2.09356 2.09407 2.08918 2.08810 2.94122 2.09791 2.09374 2.94556 2.08360 2.09343 2.09063 2.09415 2.08682 2.07826 2.08625 2.91528 2.90355 2.91550 2.08476 2.68212 2.68055 2.67909 2.67754 2.66814 2.07378 2.66764 2.06889 2.67126 2.06808 2.67162 2.07353 2.67237 2.07119 2.67399 2.07103 2.67071 2.07142 2.67072 2.07120 2.07095 2.07091 2.12427 1.96252 2.03701 1.91330 1.87040 1.89961 1.91281 2.02526 1.87602 1.87810 1.85077 1.77383 1.90821 2.00644 1.97285 1.93659 1.91195 1.87774 1.90512 1.94773 1.94004 1.87966 1.99015 1.92709 1.87542 1.90404 1.89985 1.86270 2.00359 1.89179 1.86550 1.92080 1.91530 1.86088 1.99890 1.87272 1.92287 1.89015 1.91591 1.85720 1.97788 1.91692 1.85501 1.93689 1.90899 1.86284 1.95109 1.92361 1.91350 1.91266 1.90691 1.85345 1.93391 1.93098 1.90254 1.91781 1.87847 1.89898 2.19743 1.89442 2.19120 1.98878 1.89080 1.85189 1.96774 1.88531 1.87233 2.05666 2.15496 2.07115 2.11750 2.08820 2.07744 2.11164 2.08423 2.08730 2.10047 2.08831 2.09440 2.10036 2.08408 2.09853 2.10605 2.08572 2.09140 2.09453 2.09164 2.09701 2.10101 2.08898 2.09320 2.10517 2.08523 2.09279 2.09476 2.09227 2.09616 2.08351 2.09894 2.10073 2.08662 2.09848 2.09808 -1.11613 3.06399 1.01606 -0.15337 2.97082 -1.10590 0.83880 3.08685 2.94455 -1.39393 0.85412 -1.12931 3.03358 0.99863 1.16713 -0.95317 -2.98812 1.22560 -0.95159 -2.96047 -1.03084 3.07516 1.06628 1.13555 -3.07004 -0.97131 -1.06736 1.01024 3.10897 -3.11697 -1.03938 1.05935 -0.90615 -3.05698 1.20105 1.21981 -0.93103 -2.95619 -2.96099 1.17137 -0.85379 0.86169 -1.23682 3.03147 -1.24869 2.93598 0.92109 2.93322 0.83471 -1.18018 1.38752 -0.76764 -2.76741 -0.60246 -2.75762 1.52580 -2.86839 1.25963 -0.74013 2.92137 -1.23023 0.85728 -1.30468 0.82690 2.91441 0.97886 3.11045 -1.08523 0.65572 2.79533 -1.44527 2.81902 -1.32456 0.71802 -1.43779 0.70182 2.74441 -0.73111 1.40057 -2.84847 1.35769 -2.79381 -0.75967 -2.90459 -0.77290 1.26124 0.80460 -1.33336 2.92576 2.97095 0.83299 -1.19107 -1.26154 2.88369 0.85963 2.24817 -1.82964 0.17607 -0.91075 1.29463 -2.98285 -2.54523 0.62830 1.57349 -1.53617 -0.49228 2.68125 -1.21540 1.91619 1.00215 -2.14944 3.07550 -0.07609 -3.10685 0.02836 0.00438 3.13959 3.10959 -0.05435 0.00018 3.11943 3.13711 0.00129 0.00546 -3.13037 -3.14042 0.00642 -0.00859 3.13825 -0.00421 3.14054 -3.13941 0.00534 0.00059 -3.14145 3.13640 -0.00564 -0.00494 3.13605 -3.12400 0.01699 0.00567 -3.13425 -3.14119 0.00207 -0.00057 -3.13917 3.13786 -0.00075 -0.00359 3.13778 3.13845 -0.00337 0.00512 -3.13947 -3.13587 0.00273 0.00048 -3.14089 3.14040 -0.00097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000007 0.008792 0.001597 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.100801e-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 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 5 13 13 5 6 10 6 7 9 27 8 12 28 29 8 30 31 32 33 11 34 35 11 36 37 38 39 40 41 42 14 15 16 43 17 19 18 20 21 44 22 45 23 46 24 47 25 48 26 49 25 50 26 51 52 53 1.5406 1.3941 1.25 1.4734 1.4929 1.4892 1.5464 1.5551 1.558 1.1093 1.5609 1.5374 1.1062 1.1035 1.5525 1.1079 1.1081 1.1055 1.105 1.5564 1.1102 1.108 1.5587 1.1026 1.1078 1.1063 1.1082 1.1043 1.0998 1.104 1.5427 1.5365 1.5428 1.1032 1.4193 1.4185 1.4177 1.4169 1.4119 1.0974 1.4117 1.0948 1.4136 1.0944 1.4138 1.0973 1.4141 1.096 1.415 1.0959 1.4133 1.0961 1.4133 1.096 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 5 5 5 6 6 6 6 7 7 9 1 1 1 3 3 8 3 3 3 4 4 28 4 4 4 8 8 30 5 5 5 7 7 32 4 4 4 11 11 34 3 3 3 11 11 36 9 9 9 10 10 38 5 5 5 40 40 41 1 1 2 13 13 13 15 15 16 14 14 17 14 14 18 15 15 21 16 16 22 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 6 10 10 7 9 27 9 27 27 3 8 12 8 12 12 4 28 29 28 29 29 8 30 31 30 31 31 7 32 33 32 33 33 11 34 35 34 35 35 11 36 37 36 37 37 10 38 39 38 39 39 40 41 42 41 42 42 2 14 14 15 16 43 16 43 43 17 19 19 18 20 20 21 44 44 22 45 45 23 46 46 24 47 47 25 48 48 26 49 49 25 50 50 26 51 51 23 52 52 24 53 53 121.7092 112.4447 116.7138 109.6274 107.1633 108.8382 109.5997 116.0358 107.4906 107.6086 106.0408 101.6281 109.3286 114.9571 113.0421 110.9628 109.5474 107.588 109.156 111.5954 111.1566 107.6947 114.0246 110.4122 107.4541 109.0953 108.8557 106.7245 114.7984 108.3938 106.8834 110.053 109.7369 106.6212 114.5296 107.2999 110.1724 108.2977 109.771 106.4095 113.3175 109.8307 106.289 110.9758 109.3798 106.7332 111.7887 110.2155 109.6342 109.5858 109.2594 106.1967 110.8074 110.6365 109.0065 109.8811 107.6291 108.8029 125.9055 108.5399 125.5465 113.9511 108.3332 106.1082 112.7472 108.0178 107.2713 117.8418 123.4652 118.6681 121.3278 119.6415 119.0284 120.988 119.4174 119.5936 120.3473 119.6527 119.9992 120.3416 119.4084 120.2374 120.668 119.5035 119.8279 120.008 119.8418 120.15 120.3798 119.688 119.9322 120.617 119.4756 119.9074 120.0205 119.8783 120.1011 119.3763 120.2596 120.3639 119.5543 120.2348 120.2109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 13 13 13 5 5 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 7 7 7 9 9 9 27 27 27 6 6 6 9 9 9 27 27 27 6 6 6 7 7 7 27 27 27 1 1 1 3 3 3 12 12 12 1 1 1 3 3 3 8 8 8 4 4 4 30 30 30 31 31 31 4 4 4 34 34 34 35 35 35 3 3 3 36 36 36 37 37 37 1 1 1 2 2 2 13 13 16 16 43 43 13 13 15 15 43 43 14 14 19 19 14 14 17 17 14 14 20 20 14 14 18 18 15 15 44 44 16 16 45 45 15 15 46 46 16 16 47 47 17 17 48 48 18 18 49 49 19 19 50 50 20 20 51 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 5 5 5 13 13 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 3 8 12 2 14 1 8 12 1 8 12 4 28 29 4 28 29 11 36 37 11 36 37 3 28 29 3 28 29 3 28 29 8 30 31 8 30 31 8 30 31 11 34 35 11 34 35 11 34 35 7 32 33 7 32 33 7 32 33 40 41 42 40 41 42 40 41 42 5 32 33 5 32 33 5 32 33 10 38 39 10 38 39 10 38 39 9 38 39 9 38 39 9 38 39 15 16 43 15 16 43 17 19 17 19 17 19 18 20 18 20 18 20 21 44 21 44 23 46 23 46 22 45 22 45 24 47 24 47 25 48 25 48 26 49 26 49 25 50 25 50 26 51 26 51 23 52 23 52 24 53 24 53 21 52 21 52 22 53 22 -63.9005 175.6088 58.2699 -8.8239 170.179 -63.35 48.0658 176.8782 168.7167 -79.8675 48.9449 -64.709 173.8072 57.2139 66.8734 -54.6104 -171.2037 70.2206 -54.5176 -169.6203 -59.0697 176.1922 61.0895 65.0625 -175.8989 -55.6534 -61.1486 57.89 178.1355 -178.5859 -59.5473 60.6982 -51.9198 -175.1527 68.8151 69.8825 -53.3504 -169.3826 -169.6575 67.1097 -48.9226 49.3693 -70.8683 173.6864 -71.5398 168.2226 52.7773 168.0637 47.8261 -67.6192 79.486 -43.9976 -158.5767 -34.5266 -158.0102 87.4107 -164.3647 72.1517 -42.4274 167.3857 -70.4836 49.1199 -74.7482 47.3825 166.9859 56.0939 178.2246 -62.1719 37.5772 160.1711 -82.798 161.5221 -75.8839 41.1469 -82.3725 40.2214 157.2523 -41.8962 80.2383 -163.2125 77.7857 -160.0799 -43.5306 -166.4261 -44.2917 72.2575 46.1078 -76.387 167.6407 170.2244 47.7296 -68.2426 -72.277 165.2282 49.2559 128.8307 -104.8053 10.1081 -52.1619 74.2021 -170.8845 -145.771 36.0725 90.2111 -87.9454 -28.1427 153.7008 -69.5517 109.8906 57.5093 -123.0484 176.299 -4.2586 -178.0017 1.6331 0.2456 179.8804 178.1565 -3.1288 0.0143 178.729 179.7611 0.0995 0.3154 -179.3462 -179.947 0.351 -0.4918 179.8061 -0.2382 179.9399 -179.8723 0.3057 0.0317 -179.9925 179.6921 -0.3321 -0.2832 179.6818 -178.9872 0.9778 0.3201 -179.5822 -179.9788 0.1189 -0.032 -179.8656 179.7894 -0.0442 -0.2077 179.7819 179.8166 -0.1937 0.2912 -179.8753 -179.6737 0.1598 0.0329 -179.9568 179.935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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-0.00759 -0.02449 0.01573 0.03254 -0.00722 -0.02137 -0.01305 -0.01211 0.04491 -0.00973 -0.00644 0.00834 -0.01320 -0.00804 0.01762 0.02221 -0.02051 0.00334 -0.00089 -0.01447 0.04226 -0.00015 0.02083 -0.02306 -0.02942 -0.03272 -0.03780 -0.03603 0.04630 -0.01986 0.00856 -0.01569 0.02951 0.00003 0.12285 0.03848 0.08577 -0.00998 0.01575 -0.01903 0.04214 -0.02391 0.01114 0.01960 0.00807 0.00017 -0.03789 -0.02053 -0.06851 -0.04349 -0.02509 -0.03305 -0.03790 -0.02436 -0.04841 0.05899 0.04097 -0.10730 -0.03818 -0.04847 0.02128 -0.11605 -0.00320 -0.03580 -0.06562 -0.02152 -0.03554 0.01270 -0.00453 0.07776 -0.06101 -0.00635 -0.07034 -0.01344 0.09277 -0.03296 -0.26601 0.12577 0.00438 -0.25338 0.34551 0.46644 0.14341 -0.19162 0.66937 -0.39786 -0.14746 0.23192 0.20789 -0.18551 0.30703 0.07693 0.00605 0.03131 0.12492 0.32857 -0.26562 -0.53210 0.06030 -0.10152 -0.21705 0.09875 0.27841 0.00661 -0.30070 0.20811 0.52983 -0.00971 0.01171 0.05093 -0.01026 0.01614 0.01201 -0.00278 -0.00656 -0.00090 0.00153 -0.00292 0.00253 -0.00156 0.01189 0.00040 -0.00264 0.00192 -0.00095 0.00052 0.00129 -0.00051 0.00030 -0.00133 0.00024 0.00192 0.00589 0.01140 0.00002 0.00100 -0.00007 -0.00006 0.00008 0.00000 -0.00001 -0.00020 0.00119 0.00004 0.00049 -0.00003 -0.00092 0.00002 0.00014 0.00007 0.00016 -0.00025 0.00234 0.00268 0.00113 -0.00041 0.00000 -0.00057 -0.00008 0.00001 -0.00002 -0.00001 -0.00010 -0.00093 -0.00235 0.00038 -0.00592 -0.00408 0.00080 -0.00019 0.00064 0.00016 -0.00059 -0.00343 -0.00326 -0.00285 -0.00631 0.00464 -0.00092 -0.00552 -0.00003 0.00110 -0.00081 0.00326 -0.00629 -0.00660 -0.00737 0.05800 -0.00346 -0.02914 0.02997 0.00083 0.01678 0.02808 -0.02250 0.01214 0.02198 0.00012 0.00162 0.00321 -0.02975 -0.05850 -0.03043 0.08935 0.04918 0.05172 0.01818 0.00844 0.01319 0.00105 -0.06113 -0.05290 0.00199 0.04210 -0.05552 -0.02211 0.00396 0.02337 -0.07774 0.05243 -0.03880 -0.08093 -0.00176 0.00246 0.00579 -0.01036 -0.00453 0.00008 -0.00020 -0.00689 -0.00395 0.01161 0.02015 -0.01207 -0.00030 0.01068 0.02754 -0.07716 -0.15020 0.18804 -0.38589 -0.30193 0.13157 0.27693 -0.25880 -0.11805 -0.00974 -0.01671 0.04539 -0.00995 -0.04738 0.31250 0.12590 0.36637 -0.47583 0.07385 -0.13219 0.08133 -0.06450 0.10940 -0.34646 0.26811 -0.18417 0.02523 0.11418 -0.02654 0.07023 -0.13488 0.13547 -0.10096 0.41431 0.45380 -0.36539 0.16109 0.10932 0.32109 -0.01613 -0.81912 0.10396 -0.23302 -0.15457 -0.19737 0.06873 -0.08875 0.17895 0.24353 0.32477 0.24893 0.07500 -0.22924 -0.31546 -0.05414 -0.35126 0.09385 -0.45451 0.13329 -0.19396 0.16121 -0.02100 0.08151 -0.06824 -0.16811 0.26186 -0.55756 -1.13850 -0.48427 0.68766 -0.12004 0.24291 -0.97339 2.03466 -1.04491 0.85485 0.44014 0.16381 -0.08906 0.20784 0.38787 -0.25558 -0.35004 -0.08344 -0.20153 0.41486 -0.18357 -0.17183 -0.34602 0.17595 -0.02805 -0.10494 0.04400 -0.28327 -0.17291 0.06192 -0.31539 0.02962 -0.13029 0.28087 -0.34583 -0.17737 -0.19561 0.43141 -1.45617 0.34648 -0.57677 0.53254 -0.41785 0.59734 -0.14110 3.05255 0.22358 1.02583 -0.27752 -0.63015 0.78216 -0.57646 -0.47645 0.03012 0.35488 0.19508 -0.14834 -0.26931 -0.52427 -0.56237 0.10143 -0.33549 -0.04915 -0.23116 -0.18559 -0.24468 0.11662 -0.37285 0.11391 0.29634 0.04399 0.31424 0.65524 -0.33096 0.23750 0.55253 -0.23605 0.24877 0.04619 0.03151 0.41898 -0.16320 -0.02354 0.10750 -0.13914 -0.21534 0.50755 0.75418 -0.37988 0.24523 1.09792 -0.82309 -1.05166 -0.53820 0.31395 -1.86663 1.19227 0.37909 -0.63493 -0.49476 0.56232 -1.05331 -0.36727 -0.07298 -0.20511 -0.47464 -1.37577 0.84258 2.19732 -0.17117 0.51190 0.82967 -0.39640 -0.93762 -0.21643 0.61722 -0.76198 -1.72696 0.04812 -0.03100 -0.16902 0.02815 -0.07487 -0.06436 0.02329 0.05521 0.01343 -0.01322 0.02798 -0.02687 0.01639 -0.12103 -0.00455 0.02222 -0.01388 0.01038 -0.01820 0.03497 0.01471 -0.00730 0.02543 -0.00278 -0.06003 -0.03396 -0.03052 0.00059 -0.00386 0.00086 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1.8595 1.5837 1.0600 2.6626 -140.0364 -150.0971 -146.5558 -1.2551 -0.2824 -7.3934 5.5267 -4.5340 -0.9927 -1.2551 -0.2824 -7.3934 -3.6940 3.4647 5.1613 -48.7949 -16.3853 -14.6364 -23.7230 5.5717 12.1101 -4.6647 -9044.5467 -3225.2323 -1164.1029 57.3793 57.3738 -36.5469 -67.0606 -10.1137 4.9180 -1878.9072 -1672.4541 -735.4347 68.4664 -24.4252 -27.4152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.25159999999977 AuxInfo=1/0/N:12,25,26,21,23,22,24,11,9,17,19,18,20,7,8,10,6,4,15,16,14,13,5,3,2,1/E:(2,3)(4,5,6,7)(10,11,12,13)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,19.3,20.3,22.3,25.1/rA:53OO1NCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;s4;s5s7;s4;s3;s9s10;s5;s1s2;s13;s14;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3277177 0.1317503 0.1104810 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= 302 302 302 302 303 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 112255 LenC2= 19133 LenP2D= 58930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 9.14D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 303 303 304 304 304 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1095.81532357585 -1095.99666329809 -0.181339722239 -1096.14993468006 -0.153271381973 -1094.98588603632 1.164048643749 -1096.22431482751 -1.238428791190 -1096.33771292965 -0.113398102149 -1096.34200630476 -0.004293375108 -1096.34295247227 -0.000946167510 -1096.34301756971 -0.000065097434 -1096.34302362681 -0.000006057102 -1096.34317700333 -0.000153376522 -1096.34317786084 -0.000000857504 -1096.34317773771 0.000000123130 -1096.34317845243 -0.000000714719 -1096.34317852547 -0.000000073047 -1096.34317852751 -0.000000002038 -1096.34317852797 -0.000000000462 -1096.34317852805 -0.000000000078 -1096.34317853 18 1.092437336340e+03 -7.346300745629e+03 2.760627490451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1238869860. IVT= 318840 IEndB= 318840 NGot= 4160749568 MDV= 2937507489 LenX= 2937507489 LenY= 2937408452 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.31581906e-01 6.23076043e-01 4.17028345e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003727888 0.007947848 0.026590131 -0.005011965 -0.023821234 -0.022963360 0.000381564 0.002444215 0.003112788 0.006318106 0.003612656 0.006090746 0.024060157 0.006631487 -0.035170392 -0.001517328 -0.002088068 0.009112017 -0.003914813 -0.000988175 0.005863103 -0.002504120 0.008116592 0.007292994 0.001478105 -0.004544877 0.003463458 -0.001102744 -0.007667622 -0.009825689 0.007037817 0.005620044 -0.004427400 0.013105133 -0.000391010 -0.017038668 -0.030004240 -0.000728355 0.014672576 -0.003004803 -0.000179499 0.012898959 0.024702394 -0.037484372 0.002057484 0.030796135 0.032710477 0.002065125 -0.010377054 0.010094021 0.013768236 -0.017011926 -0.004679243 -0.018087591 -0.002972016 0.015196372 -0.018466755 -0.002550992 -0.016667697 0.010852808 -0.007459380 0.004755393 0.010246015 -0.007766120 0.000269018 -0.008662789 0.000765087 0.006198877 -0.011071964 -0.000063621 -0.010957419 0.008206020 -0.004821255 0.012736983 -0.002272121 -0.009327638 -0.009555906 -0.001357154 0.001667670 -0.000630371 0.007754295 0.002417167 -0.006395068 -0.003452052 -0.006401549 0.003350494 0.000873847 0.005716932 0.004114330 0.001272435 -0.004562669 0.000653291 0.005245000 -0.005691985 0.003172612 -0.002749967 0.002267899 -0.003653863 -0.007795748 0.002574564 -0.006496082 0.004016642 0.004745259 0.005137659 0.002280668 -0.003902309 0.002693079 -0.004856729 -0.002421859 -0.006767968 0.004048643 -0.000549066 0.007710814 -0.003653876 0.004860777 -0.004497416 -0.003750335 0.005578178 0.003519555 -0.001880195 -0.001825803 -0.006296392 0.003870785 -0.000824292 0.006145666 0.003901906 0.001717152 0.000046656 0.005397050 0.000491650 -0.005192215 0.004844104 0.003012045 0.008086107 -0.000614567 0.005059286 -0.005589545 -0.002785726 0.005781549 0.001413650 0.004439879 -0.003495546 0.003221283 0.004892093 -0.004764096 0.000292562 -0.004970161 0.000663811 0.003784526 -0.005827214 -0.000419926 -0.005733704 0.003936511 -0.002446193 0.006290894 -0.000716542 -0.004755240 -0.004961062 -0.000669329 0.037484372 0.009638696 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1096.37786842305 -1096.37790029339 -0.000031870344 -1096.37790016454 0.000000128846 -1096.37790041840 -0.000000253860 -1096.37790043539 -0.000000016988 -1096.37790043940 -0.000000004008 -1096.37790043998 -0.000000000583 -1096.37790044000 -0.000000000018 -1096.37790044006 -0.000000000061 -1096.37790044 9 1.090668829921e+03 -7.264935351121e+03 2.721058145560e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1238869860. IVT= 318840 IEndB= 318840 NGot= 4160749568 MDV= 2937507489 LenX= 2937507489 LenY= 2937408452 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.790035 -18.749681 -13.987531 -10.019994 -9.990887 -9.922107 -9.918709 -9.916873 -9.913683 -9.908401 -9.903881 -9.903286 -9.902619 -9.901837 -9.900830 -9.899649 -9.899539 -9.898769 -9.898209 -9.898068 -9.894193 -9.893539 -9.893028 -9.892939 -9.892751 -9.883236 -0.990668 -0.922052 -0.845685 -0.782318 -0.767459 -0.728633 -0.722560 -0.712507 -0.685506 -0.671076 -0.667889 -0.666084 -0.641640 -0.629251 -0.600138 -0.574454 -0.554260 -0.546954 -0.538618 -0.536401 -0.534431 -0.516330 -0.498689 -0.461967 -0.458917 -0.447609 -0.436250 -0.423350 -0.417599 -0.414165 -0.406391 -0.404116 -0.398239 -0.394853 -0.390992 -0.387728 -0.384224 -0.377934 -0.370704 -0.370038 -0.364525 -0.356562 -0.349859 -0.345147 -0.339496 -0.337263 -0.332719 -0.322895 -0.320313 -0.315337 -0.313038 -0.306854 -0.298886 -0.297529 -0.295358 -0.292989 -0.289826 -0.287166 -0.284010 -0.266047 -0.262672 -0.248938 -0.228193 -0.222760 -0.218312 -0.210033 -0.207755 -0.158892 -0.049052 -0.037996 -0.034591 -0.028547 -0.014564 0.044879 0.074685 0.085896 0.090501 0.093807 0.098316 0.103686 0.104555 0.105997 0.109129 0.111099 0.113817 0.121600 0.125976 0.128057 0.131871 0.136602 0.137593 0.138516 0.142330 0.146427 0.149707 0.154145 0.155561 0.165221 0.168129 0.169327 0.174869 0.178150 0.185674 0.189301 0.190533 0.192682 0.197469 0.200548 0.208627 0.210390 0.214650 0.218660 0.221888 0.225729 0.230568 0.232472 0.237251 0.242723 0.247779 0.258339 0.259372 0.261831 0.269959 0.273388 0.278937 0.285432 0.287635 0.291246 0.294743 0.300195 0.306189 0.313542 0.317280 0.321119 0.324746 0.330404 0.331071 0.343193 0.344327 0.349699 0.355422 0.360940 0.363606 0.367650 0.371254 0.373507 0.376459 0.380331 0.383009 0.385316 0.392358 0.395721 0.400121 0.403000 0.409784 0.415269 0.415914 0.424428 0.428209 0.428874 0.435073 0.440987 0.447485 0.450294 0.453882 0.459299 0.461949 0.467810 0.478058 0.483313 0.490298 0.493634 0.497256 0.502721 0.514839 0.521844 0.524125 0.544257 0.548270 0.555577 0.569194 0.578209 0.587083 0.590382 0.597060 0.620027 0.624970 0.627739 0.635413 0.640667 0.647267 0.661828 0.664551 0.687213 0.700171 0.709173 0.714445 0.719856 0.732097 0.736614 0.767859 0.792348 0.819281 0.841359 0.858425 0.864552 0.873165 0.881557 0.907693 0.909815 0.916779 0.923852 0.930686 0.933923 0.949066 0.950192 0.956055 0.968770 0.974151 0.990848 1.005463 1.006233 1.017893 1.036451 1.045737 1.052564 1.060821 1.074146 1.087067 1.097385 1.105662 1.113016 1.129861 1.132858 1.140042 1.148663 1.156018 1.176453 1.184336 1.193419 1.198037 1.213216 1.222649 1.229041 1.241409 1.267306 1.293452 1.298211 1.313638 1.317159 1.333679 1.369469 1.385793 1.420840 1.457558 1.480988 1.514362 1.533430 1.553847 1.615957 1.763655 1.837341 22.280055 22.384298 22.454541 22.482003 22.545093 22.555864 22.564112 22.566261 22.571955 22.576893 22.631981 22.642507 22.648201 22.659017 22.664799 22.667602 22.691780 22.695131 22.696404 22.707592 22.727698 22.778347 22.799066 31.576686 41.567334 41.583099 29.114941 29.116317 22.047627 15.956558 15.962195 15.954557 15.958368 15.955156 15.955506 15.956695 15.955780 15.954926 15.956205 15.955834 15.955770 15.954640 15.956247 15.955788 15.958793 15.954288 15.956074 15.958492 15.957809 15.954252 15.957864 15.954636 2.471708 2.717893 1.776427 1.474892 1.493074 1.480302 1.468346 1.512978 1.417912 1.601785 1.626476 1.622271 1.480182 1.618593 1.482605 1.449643 1.653091 1.400175 1.375808 1.488571 1.495183 1.469089 1.406497 0.987010 1.220546 1.204612 1.357513 1.283825 1.197045 1.354288 1.329254 1.176171 1.434325 1.211206 1.370469 1.547663 1.303789 1.301658 1.255454 1.193905 1.221498 1.287537 1.258315 1.362730 1.455446 1.250053 1.259803 1.143730 1.237318 1.182651 1.138252 1.365834 1.357481 1.310471 1.407741 1.368933 1.514320 1.528107 1.578851 1.556051 1.356486 2.190057 1.557556 1.143461 1.149939 1.540631 1.760814 1.862797 1.889293 1.437852 1.502643 1.406197 1.759497 2.187426 1.259405 1.071384 1.380700 1.461795 1.437432 1.402973 1.298182 1.177723 1.346758 1.252908 1.182842 1.311997 1.186592 1.296247 1.396090 1.218629 1.155024 1.339780 1.178309 1.393147 1.277537 1.354257 1.347698 1.272592 1.276274 1.414335 1.288265 1.370079 1.372398 1.205627 1.386402 1.471009 1.427278 1.367442 1.458297 1.571223 1.260268 1.249456 1.086487 1.358909 1.196003 1.340719 1.314353 1.320126 1.496707 1.377975 1.312581 1.369120 1.300007 1.652875 1.433565 1.527922 1.503297 1.350993 1.772378 1.644411 1.500201 1.585866 1.529994 1.698293 1.409376 1.668429 1.581589 1.562094 1.538027 1.759730 1.941982 2.245998 1.764199 1.763987 2.033888 1.775438 1.705524 1.651916 1.692192 2.143520 1.928831 1.881477 1.907691 1.735393 1.897585 1.928152 1.994880 1.938731 2.079488 2.058919 2.261084 2.085590 2.250509 2.064681 2.142379 2.076753 2.228425 2.049782 2.108131 1.881684 1.924804 2.268368 1.948938 2.112470 2.127212 2.156523 2.044044 2.072159 1.745734 1.937883 1.796411 2.107611 1.833354 2.233331 2.117023 1.824676 3.223054 2.870837 2.124510 2.339719 2.023371 1.922311 2.042408 2.111803 2.411803 2.390737 2.136621 2.282168 2.848253 2.126323 2.236255 2.100732 2.459702 2.638147 2.899028 2.634077 2.758362 2.749054 2.792423 2.620504 2.956891 2.866880 2.873792 2.854621 2.950351 2.951302 2.939998 2.997832 2.850366 2.977213 3.022840 2.996809 3.035022 3.054241 2.971688 3.017564 2.811242 2.872911 2.878709 2.875215 2.932352 2.759101 2.746093 2.741730 2.692422 2.732090 2.804275 2.788740 2.727040 2.729405 2.637649 2.706210 2.817379 2.781523 2.804249 2.866835 2.791639 2.851317 2.903326 2.933688 3.040457 2.755532 2.884203 2.815365 3.024082 3.094495 3.063412 3.064528 3.149721 4.229314 5.179537 5.345949 57.410353 57.405463 57.416115 57.400608 57.415004 57.408568 57.406036 57.406975 57.408490 57.405743 57.396973 57.387723 57.398521 57.401175 57.393063 57.387981 57.382481 57.397054 57.397767 57.383448 57.392926 57.383031 57.384929 80.071955 105.845849 105.839648 1.090668829921D+03 PT13010S 2017-05-18T09:59:45.000+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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13229 0.85926 0.93930 0.92855 1.01864 1.20312 1.24028 0.16540 0.35767 0.42173 1.13249 0.85911 0.97569 0.84974 1.29984 1.05849 1.03696 0.39334 0.27456 0.28484 1.15934 0.83081 0.82887 0.75682 1.08266 1.02112 0.93162 0.24409 0.15055 0.05080 1.17427 0.81414 0.72031 0.55356 0.86486 0.86558 0.90792 -0.00100 0.01041 0.13645 1.17448 0.81387 0.75233 0.43252 0.74888 0.85808 0.88821 -0.02130 -0.04240 -0.04704 1.17425 0.81410 0.72754 0.65744 0.92365 0.92886 0.80925 0.17512 0.20422 0.09692 1.17425 0.81417 0.72245 0.62679 0.91811 0.88155 0.87981 0.19035 0.11358 0.14731 1.17422 0.81408 0.72253 0.63625 0.91328 0.88994 0.88811 0.17472 0.17653 0.12637 1.17426 0.81421 0.72367 0.61466 0.88775 0.92173 0.86692 0.15649 0.20349 0.07779 1.17426 0.81419 0.73060 0.63236 0.81849 0.92370 0.91559 0.08656 0.18642 0.17451 1.17424 0.81421 0.72518 0.59857 0.89031 0.91819 0.87743 0.11749 0.20256 0.11451 1.17416 0.81417 0.72152 0.73015 0.93028 0.94529 0.86866 0.24123 0.26615 0.15596 1.17452 0.81376 0.79912 0.26510 0.87251 0.79732 0.80875 0.01427 0.10815 0.11179 1.17419 0.81375 0.71156 0.77773 0.86957 0.89122 0.92255 0.09311 0.06847 0.21754 1.17433 0.81382 0.75710 0.36490 0.81968 0.87683 0.92128 0.07777 -0.10376 -0.21238 1.17433 0.81383 0.75664 0.34759 0.85846 0.88020 0.87761 -0.05004 -0.09169 -0.10515 1.17431 0.81399 0.75090 0.53704 0.81896 0.90911 0.92235 0.18498 0.10367 0.21487 1.17432 0.81394 0.75346 0.53009 0.86604 0.90949 0.87292 0.08540 0.17302 0.19401 1.17430 0.81393 0.75144 0.53558 0.82380 0.91031 0.92006 0.20570 0.06336 0.18763 1.17432 0.81400 0.75232 0.52740 0.87577 0.89401 0.87850 0.19576 0.10514 0.23215 1.17438 0.81409 0.75525 0.51859 0.80863 0.90220 0.91467 0.21515 0.05337 0.08734 1.17438 0.81407 0.75542 0.51596 0.87138 0.88512 0.86866 0.16749 0.02999 0.17009 1.17437 0.81408 0.75446 0.52039 0.80278 0.90546 0.91883 0.17250 0.06664 0.13336 1.17438 0.81410 0.75540 0.51270 0.86051 0.89929 0.86596 0.06653 0.16177 0.12985 1.17437 0.81413 0.75448 0.52252 0.81197 0.91589 0.90032 0.19426 0.16294 0.00280 1.17438 0.81413 0.75521 0.51871 0.87154 0.89640 0.85870 0.15730 0.12868 0.07319 0.52261 0.28079 0.51915 0.26218 0.52035 0.25663 0.51988 0.26932 0.51839 0.26035 0.51493 0.24745 0.52071 0.26675 0.51933 0.28064 0.52021 0.26640 0.52147 0.24017 0.51883 0.26397 0.52390 0.26434 0.51827 0.27196 0.51618 0.26423 0.50819 0.19810 0.51264 0.24992 0.51203 0.26052 0.52072 0.23321 0.52163 0.22033 0.52258 0.22762 0.52177 0.23909 0.52108 0.24871 0.52144 0.25076 0.52149 0.24739 0.52146 0.25053 0.52060 0.24725 0.52087 0.24870 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.266257 -0.165081 -0.056691 -0.046491 0.442371 -0.511351 -0.468364 -0.516033 -0.440961 -0.456686 -0.432672 -0.847570 0.234719 -0.539693 0.510438 0.538207 -0.430171 -0.372676 -0.386128 -0.449371 -0.243653 -0.252569 -0.262861 -0.240491 -0.253680 -0.248242 0.196606 0.218670 0.223017 0.210795 0.221252 0.237626 0.212536 0.200028 0.213393 0.238368 0.217195 0.211754 0.209766 0.219586 0.293708 0.237443 0.227445 0.246073 0.258038 0.249798 0.239140 0.230214 0.227796 0.231122 0.228009 0.232149 0.230427 0.00000 -9.92211 -9.91871 -9.91687 -9.91368 -9.90840 -9.90388 -9.90329 -9.90262 -9.90184 -9.90083 -9.89965 -9.89954 -9.89877 -9.89821 -9.89807 -9.89419 -9.89354 -9.89303 -9.89294 -9.89275 -9.88324 -0.99067 -0.92205 -0.84569 -0.78232 -0.76746 -0.72863 -0.72256 -0.71251 -0.68551 -0.67108 -0.66789 -0.66608 -0.64164 -0.62925 -0.60014 -0.57445 -0.55426 -0.54695 -0.53862 -0.53640 -0.53443 -0.51633 -0.49869 -0.46197 -0.45892 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0.37125 0.37351 0.37646 0.38033 0.38301 0.38532 0.39236 0.39572 0.40012 0.40300 0.40978 0.41527 0.41591 0.42443 0.42821 0.42887 0.43507 0.44099 0.44749 0.45029 0.45388 0.45930 0.46195 0.46781 0.47806 0.48331 0.49030 0.49363 0.49726 0.50272 0.51484 0.52184 0.52412 0.54426 0.54827 0.55558 0.56919 0.57821 0.58708 0.59038 0.59706 0.62003 0.62497 0.62774 0.63541 0.64067 0.64727 0.66183 0.66455 0.68721 0.70017 0.70917 0.71445 0.71986 0.73210 0.73661 0.76786 0.79235 0.81928 0.84136 0.85843 0.86455 0.87317 0.88156 0.90769 0.90981 0.91678 0.92385 0.93069 0.93392 0.94907 0.95019 0.95605 0.96877 0.97415 0.99085 1.00546 1.00623 1.01789 1.03645 1.04574 1.05256 1.06082 1.07415 1.08707 1.09738 1.10566 1.11302 1.12986 1.13286 1.14004 1.14866 1.15602 1.17645 1.18434 1.19342 1.19804 1.21322 1.22265 1.22904 1.24141 1.26731 1.29345 1.29821 1.31364 1.31716 1.33368 1.36947 1.38579 1.42084 1.45756 1.48099 1.51436 1.53343 1.55385 1.61596 1.76365 1.83734 22.28006 22.38430 22.45454 22.48200 22.54509 22.55586 22.56411 22.56626 22.57195 22.57689 22.63198 22.64251 22.64820 22.65902 22.66480 22.66760 22.69178 22.69513 22.69640 22.70759 22.72770 22.77835 22.79907 31.57669 41.56733 41.58310 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79004 -18.74968 -13.98753 -10.01999 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6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13243 0.85921 0.94808 0.92198 0.97338 1.23497 1.19903 0.17061 0.47792 0.39253 1.13251 0.85915 0.97302 0.86551 1.31004 1.02117 1.05107 0.44158 0.37711 0.20789 1.15937 0.83083 0.82859 0.75985 1.11075 0.89369 1.01622 0.30141 0.02294 0.15759 1.17432 0.81416 0.71958 0.57382 0.85708 0.87134 0.88392 0.01120 0.07318 0.06465 1.17462 0.81383 0.75516 0.46181 0.69167 0.84341 0.90451 0.02735 -0.06144 -0.01584 1.17431 0.81409 0.72724 0.67580 0.92106 0.87934 0.83652 0.15419 0.18354 0.13327 1.17430 0.81420 0.72195 0.64170 0.92239 0.85219 0.87989 0.20407 0.06191 0.17093 1.17428 0.81411 0.72305 0.64150 0.90206 0.89666 0.86770 0.18106 0.17656 0.09673 1.17431 0.81423 0.72227 0.63514 0.88314 0.89986 0.86592 0.15469 0.17646 0.10182 1.17433 0.81420 0.73068 0.64842 0.81155 0.93746 0.87962 0.09775 0.21323 0.13728 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0.84559 0.82218 0.93582 0.10388 0.13357 0.12929 1.17441 0.81415 0.75471 0.52412 0.78854 0.89696 0.91926 0.18728 0.05120 0.11871 1.17442 0.81417 0.75489 0.53606 0.85862 0.83286 0.91144 0.18332 0.19865 -0.02012 1.17442 0.81417 0.75503 0.53689 0.79062 0.91369 0.89791 0.21090 0.15626 -0.00426 0.51712 0.29149 0.51580 0.26970 0.51627 0.23653 0.51488 0.28109 0.51403 0.27550 0.51165 0.25668 0.51610 0.28643 0.51393 0.29140 0.51505 0.27795 0.51848 0.24402 0.51494 0.27076 0.51783 0.27852 0.51311 0.28589 0.51136 0.27629 0.50409 0.21226 0.50791 0.26105 0.51265 0.24857 0.51671 0.25875 0.51433 0.23625 0.51068 0.20827 0.51647 0.25501 0.51637 0.26097 0.51601 0.25968 0.51642 0.25987 0.51645 0.25940 0.51617 0.25739 0.51605 0.25697 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.310132 -0.239037 -0.081241 -0.043276 0.404922 -0.499338 -0.443540 -0.473713 -0.427843 -0.444516 -0.409848 -0.784929 0.290198 -0.547290 0.473396 0.499490 -0.421603 -0.348477 -0.382072 -0.441043 -0.229591 -0.228752 -0.244908 -0.229347 -0.244294 -0.245630 0.191383 0.214501 0.247202 0.204034 0.210474 0.231670 0.197463 0.194667 0.207003 0.237503 0.214304 0.203647 0.200995 0.212351 0.283642 0.231034 0.238777 0.224543 0.249417 0.281049 0.228521 0.222655 0.224304 0.223710 0.224156 0.226436 0.226976 0.00000 9.94912233e-01 -2.48735250e-01 7.00740603e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5288 -0.6322 1.7811 3.1570 -140.8954 -147.1616 -148.8733 -2.1708 0.0807 -0.7273 4.7481 -1.5181 -3.2299 -2.1708 0.0807 -0.7273 10.5374 -87.8003 32.6307 -45.8658 0.1257 -16.0575 -29.7661 -17.5296 10.7366 -0.1152 -8897.5255 -3553.8251 -1463.8419 700.9568 -31.4911 876.9305 332.0202 -40.6844 317.5878 -1846.1506 -1661.3148 -794.6426 126.4532 -24.9724 257.0424 0 -1096.3779004 3.957E-9 1.211E-5 3.530065,-1.1287062,-2.4013588,-1.6139329,0.059989,-0.5406935 C01 [X(C23H27N1O2)] 0.9949122 -0.2487352 0.7007406 @ 0.000041134 -0.000021323 -0.000030187 0.000003800 0.000000902 0.000025008 0.000014590 -0.000038186 -0.000012814 0.000002342 0.000012987 -0.000002153 -0.000047934 0.000036471 0.000037973 -0.000010085 -0.000003498 -0.000000684 0.000008330 -0.000001391 0.000006146 -0.000000002 0.000022040 -0.000002486 0.000014369 -0.000000361 0.000008221 -0.000003069 0.000009762 0.000017837 -0.000018640 -0.000004383 -0.000014466 -0.000009280 -0.000023783 0.000007225 -0.000007928 0.000014853 -0.000028575 0.000000068 0.000007489 0.000015340 0.000001256 -0.000029283 -0.000043364 -0.000008530 0.000012463 0.000007061 -0.000016460 0.000021924 0.000006757 0.000009456 -0.000004390 0.000005081 0.000010574 -0.000010086 0.000024442 0.000002993 -0.000018571 0.000000655 0.000005495 -0.000008492 0.000008469 -0.000001121 -0.000000320 -0.000001748 -0.000012765 0.000008903 -0.000007657 0.000004122 0.000011522 0.000009736 0.000000072 -0.000007743 -0.000017392 -0.000001249 -0.000005322 0.000002459 -0.000004412 0.000003948 -0.000000529 0.000000656 -0.000005659 0.000000118 0.000006806 -0.000003031 0.000010524 -0.000000188 0.000011662 -0.000003883 -0.000003235 0.000008451 -0.000001881 -0.000004334 0.000002769 -0.000011156 0.000001812 0.000006036 -0.000005493 0.000003443 0.000001219 0.000005409 -0.000002313 0.000005406 0.000006081 0.000003404 -0.000005910 -0.000003381 0.000000041 -0.000000119 0.000007799 0.000004026 -0.000003710 0.000000614 0.000004913 -0.000002580 -0.000001946 -0.000003862 -0.000003094 -0.000002441 0.000002223 -0.000008531 -0.000002501 0.000002624 0.000005181 -0.000000335 0.000007534 0.000004517 -0.000012136 0.000000642 0.000004161 -0.000003563 -0.000010788 -0.000002348 0.000005664 0.000008072 -0.000001447 -0.000009638 -0.000000318 0.000007753 0.000002801 -0.000000886 0.000002289 -0.000006593 0.000001546 -0.000005817 0.000005962 0.000000148 -0.000007675 -0.000005643 0.000000106 0.000006121 0.000006797 -0.000000809 -0.000001814 -0.000009002 0.000001610 0.000000036 0.000007465 322.25159999999977 AuxInfo=1/0/N:12,25,26,21,23,22,24,11,9,17,19,18,20,7,8,10,6,4,15,16,14,13,5,3,2,1/E:(2,3)(4,5,6,7)(10,11,12,13)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,19.3,20.3,22.3,25.1/rA:53OO1NCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;s4;s5s7;s4;s3;s9s10;s5;s1s2;s13;s14;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000052664 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C23H27NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.25159999999977 0 1 AuxInfo=1/0/N:12,25,26,21,23,22,24,11,9,17,19,18,20,7,8,10,6,4,15,16,14,13,5,3,2,1/E:(2,3)(4,5,6,7)(10,11,12,13)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,19.3,20.3,22.3,25.1/rA:53OO1NCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;s4;s5s7;s4;s3;s9s10;s5;s1s2;s13;s14;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11056.inp" -scrdir="/scratch/" chk=000052664-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000052664 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000552 0.000108 0.069563 0.023790 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.346057e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2356.8304885470 314 732 314 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C23H27NO2 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 0 322.25159999999977 AuxInfo=1/0/N:12,25,26,21,23,22,24,11,9,17,19,18,20,7,8,10,6,4,15,16,14,13,5,3,2,1/E:(2,3)(4,5,6,7)(10,11,12,13)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,19.3,20.3,22.3,25.1/rA:53OO1NCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;s4;s5s7;s4;s3;s9s10;s5;s1s2;s13;s14;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3277177 0.1317503 0.1104810 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= 22155 NPrTT= 112255 LenC2= 19133 LenP2D= 58930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 9.14D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 303 303 304 304 304 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1095.89617695154 -1095.91642485601 -0.020247904468 -1096.17324734397 -0.256822487967 -1095.24317783257 0.930069511399 -1096.29143493679 -1.048257104220 -1096.37429331162 -0.082858374822 -1096.37734275896 -0.003049447346 -1096.37749972271 -0.000156963748 -1096.37753599660 -0.000036273896 -1096.37776946526 -0.000233468659 -1096.37776716969 0.000002295570 -1096.37777077726 -0.000003607567 -1096.37777093818 -0.000000160916 -1096.37777112746 -0.000000189279 -1096.37777113604 -0.000000008580 -1096.37777113650 -0.000000000468 -1096.37777113647 0.000000000032 -1096.37777114 17 1.090669509923e+03 -7.264935284582e+03 2.721057514975e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1238870384. IVT= 319364 IEndB= 319364 NGot= 4160749568 MDV= 2937506965 LenX= 2937506965 LenY= 2937407928 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1238566541. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 3.93D+02 6.92D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 1.50D+02 2.75D+00. 159 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 3.83D-01 4.72D-02. 159 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 1.16D-04 8.02D-04. 92 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 2.39D-08 1.73D-05. 6 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 2.49D-12 1.83D-07. 3 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 1.09D-15 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 737 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.580 -22.155 247.286 -5.162 7.766 225.093 402.295 -41.416 423.581 -22.389 28.919 485.382 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5956.800S 2017-05-18T10:12:22.000+02:00 -18.79006 -18.74970 -13.98749 -10.02001 -9.99087 -9.92211 -9.91870 -9.91688 -9.91369 -9.90839 -9.90389 -9.90330 -9.90263 -9.90185 -9.90084 -9.89966 -9.89954 -9.89878 -9.89819 -9.89808 -9.89419 -9.89353 -9.89301 -9.89295 -9.89275 -9.88323 -0.99068 -0.92207 -0.84568 -0.78232 -0.76747 -0.72864 -0.72256 -0.71251 -0.68550 -0.67108 -0.66789 -0.66609 -0.64164 -0.62925 -0.60014 -0.57445 -0.55427 -0.54696 -0.53862 -0.53641 -0.53444 -0.51633 -0.49869 -0.46197 -0.45892 -0.44761 -0.43626 -0.42335 -0.41760 -0.41417 -0.40639 -0.40411 -0.39824 -0.39485 -0.39100 -0.38773 -0.38423 -0.37794 -0.37070 -0.37004 -0.36453 -0.35656 -0.34986 -0.34515 -0.33950 -0.33727 -0.33272 -0.32290 -0.32032 -0.31534 -0.31305 -0.30686 -0.29889 -0.29753 -0.29536 -0.29299 -0.28983 -0.28717 -0.28402 -0.26605 -0.26268 -0.24895 -0.22821 -0.22277 -0.21832 -0.21004 -0.20777 -0.15888 -0.04906 -0.03800 -0.03460 -0.02856 -0.01457 0.04488 0.07470 0.08591 0.09050 0.09381 0.09832 0.10368 0.10455 0.10599 0.10912 0.11110 0.11383 0.12162 0.12599 0.12807 0.13186 0.13660 0.13759 0.13851 0.14232 0.14643 0.14971 0.15414 0.15555 0.16521 0.16813 0.16933 0.17487 0.17815 0.18568 0.18929 0.19052 0.19268 0.19746 0.20053 0.20863 0.21040 0.21465 0.21863 0.22187 0.22571 0.23054 0.23247 0.23724 0.24271 0.24778 0.25833 0.25937 0.26183 0.26995 0.27335 0.27890 0.28542 0.28764 0.29125 0.29473 0.30020 0.30620 0.31353 0.31729 0.32112 0.32471 0.33040 0.33106 0.34320 0.34429 0.34971 0.35542 0.36096 0.36357 0.36764 0.37125 0.37350 0.37644 0.38031 0.38299 0.38533 0.39238 0.39574 0.40013 0.40302 0.40976 0.41525 0.41592 0.42443 0.42827 0.42884 0.43506 0.44097 0.44749 0.45030 0.45387 0.45929 0.46195 0.46783 0.47812 0.48332 0.49030 0.49365 0.49727 0.50273 0.51491 0.52186 0.52412 0.54427 0.54830 0.55559 0.56920 0.57823 0.58710 0.59038 0.59709 0.62003 0.62496 0.62773 0.63545 0.64067 0.64727 0.66186 0.66455 0.68721 0.70018 0.70921 0.71445 0.71988 0.73210 0.73663 0.76787 0.79234 0.81929 0.84137 0.85844 0.86455 0.87318 0.88153 0.90769 0.90982 0.91677 0.92385 0.93068 0.93392 0.94906 0.95019 0.95605 0.96879 0.97417 0.99083 1.00546 1.00621 1.01790 1.03644 1.04573 1.05259 1.06085 1.07415 1.08704 1.09738 1.10565 1.11302 1.12985 1.13286 1.14002 1.14866 1.15602 1.17646 1.18434 1.19341 1.19802 1.21321 1.22263 1.22903 1.24139 1.26731 1.29345 1.29822 1.31363 1.31715 1.33367 1.36951 1.38579 1.42083 1.45755 1.48099 1.51435 1.53343 1.55384 1.61596 1.76365 1.83735 22.28005 22.38429 22.45455 22.48199 22.54511 22.55586 22.56411 22.56626 22.57196 22.57689 22.63199 22.64252 22.64820 22.65903 22.66480 22.66761 22.69179 22.69512 22.69640 22.70760 22.72770 22.77834 22.79906 31.57672 41.56731 41.58308 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.310259 -0.239009 -0.081492 -0.042995 0.405794 -0.499096 -0.443532 -0.473965 -0.428494 -0.445008 -0.408906 -0.784875 0.289955 -0.547143 0.473475 0.499563 -0.421663 -0.348484 -0.382213 -0.441144 -0.229539 -0.228788 -0.244900 -0.229332 -0.244272 -0.245606 0.191386 0.214486 0.247045 0.204048 0.210415 0.231671 0.197372 0.194749 0.207035 0.237549 0.214345 0.203404 0.200902 0.212301 0.283601 0.230983 0.238740 0.224599 0.249382 0.281047 0.228592 0.222658 0.224323 0.223722 0.224151 0.226448 0.226971 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 O O N C C C C C C C C C C C C C C C C C C C C C C C -0.310259 -0.239009 -0.081492 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