Gaussian 09 GINC-KIMIK2100 CBGUSER 000030459 EM64L-G09RevD.01 1-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 318.2628999999998 0 1 AuxInfo=1/0/N:14,25,26,21,23,22,24,17,19,18,20,5,7,6,8,11,9,10,12,3,4,15,16,13,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13,14,15)(17,18)(20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,22.3,23.3/rA:57ONCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s2s3;s2s4;s2;s11;s1s12;s12;s13;s13;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s14;s1;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29814.inp" -scrdir="/scratch/" chk=000030459.chk nprocshared=8 mem=21GB #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 000030459 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 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 13 47 9 10 11 5 6 9 27 7 8 10 28 7 29 30 8 31 32 33 34 35 36 37 38 39 40 12 41 42 13 14 43 15 16 44 45 46 17 19 18 20 21 48 22 49 23 50 24 51 25 52 26 53 25 54 26 55 56 57 1.4431 0.972 1.4633 1.4634 1.4631 1.5367 1.5313 1.5448 1.0986 1.5366 1.5314 1.5446 1.0984 1.5358 1.0977 1.0969 1.5233 1.0969 1.098 1.097 1.0977 1.098 1.0968 1.0934 1.0978 1.0981 1.0985 1.5551 1.0978 1.0957 1.5858 1.5459 1.0885 1.5427 1.5418 1.092 1.0953 1.0955 1.37 1.37 1.3705 1.3705 1.3947 1.0847 1.3948 1.0824 1.3948 1.0826 1.3949 1.0846 1.3946 1.0862 1.3947 1.0862 1.395 1.0861 1.395 1.0861 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 13 9 9 10 5 5 5 6 6 9 7 7 7 8 8 10 3 3 3 7 7 29 3 3 3 8 8 31 4 4 4 5 5 33 4 4 4 6 6 35 2 2 2 3 3 37 2 2 2 4 4 39 2 2 2 12 12 41 11 11 11 13 13 14 1 1 1 12 12 15 12 12 12 44 44 45 13 13 17 13 13 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 2 2 2 3 3 3 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 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 47 10 11 11 6 9 27 9 27 27 8 10 28 10 28 28 7 29 30 29 30 30 8 31 32 31 32 32 5 33 34 33 34 34 6 35 36 35 36 36 3 37 38 37 38 38 4 39 40 39 40 40 12 41 42 41 42 42 13 14 43 14 43 43 12 15 16 15 16 16 44 45 46 45 46 46 17 19 19 18 20 20 21 48 48 22 49 49 23 50 50 24 51 51 25 52 52 26 53 53 25 54 54 26 55 55 23 56 56 24 57 57 109.095 115.2126 110.7824 110.7888 110.2278 112.5294 107.9568 111.77 107.1766 106.9057 110.2386 112.5313 108.0088 111.7759 107.2864 106.7273 113.1062 108.947 110.2986 108.458 109.948 105.7987 113.4477 110.3511 108.8364 109.8223 108.523 105.5337 113.1205 110.2778 108.9523 109.9072 108.4772 105.8236 113.4592 108.8262 110.3678 108.5094 109.8289 105.5199 115.683 109.7195 111.1077 103.1582 109.9064 106.6205 115.7022 110.8076 107.5232 109.7144 106.3627 106.1826 112.0953 109.1238 109.7147 108.1403 111.1791 106.393 111.6841 108.7471 109.3475 112.0854 108.0693 106.7596 104.4387 109.0599 108.3007 114.5369 112.3922 107.8922 113.2454 111.4695 110.8793 107.6302 106.1018 107.177 118.1398 118.1509 123.7093 118.1783 118.1879 123.6338 118.1454 123.2606 118.591 118.1881 124.2907 117.4937 118.1405 123.9981 117.8482 118.1766 123.4148 118.4013 120.0061 120.0112 119.9825 120.0031 120.0392 119.9563 119.997 120.0321 119.9702 119.9999 120.0196 119.9799 120.0017 120.005 119.9933 119.9984 120.009 119.9924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 47 47 47 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 6 6 6 9 9 9 27 27 27 5 5 5 9 9 9 27 27 27 5 5 5 6 6 6 27 27 27 8 8 8 10 10 10 28 28 28 7 7 7 10 10 10 28 28 28 7 7 7 8 8 8 28 28 28 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 2 2 2 41 41 41 42 42 42 11 11 11 14 14 14 43 43 43 11 11 11 13 13 13 43 43 43 1 1 12 12 16 16 1 1 12 12 15 15 13 13 19 19 13 13 17 17 13 13 20 20 13 13 18 18 15 15 48 48 16 16 49 49 15 15 50 50 16 16 51 51 17 17 52 52 18 18 53 53 19 19 54 54 20 20 55 55 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 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 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 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 12 15 16 3 37 38 3 37 38 4 39 40 4 39 40 12 41 42 12 41 42 7 29 30 7 29 30 7 29 30 8 31 32 8 31 32 8 31 32 2 37 38 2 37 38 2 37 38 5 33 34 5 33 34 5 33 34 6 35 36 6 35 36 6 35 36 2 39 40 2 39 40 2 39 40 4 33 34 4 33 34 4 33 34 4 35 36 4 35 36 4 35 36 13 14 43 13 14 43 13 14 43 1 15 16 1 15 16 1 15 16 44 45 46 44 45 46 44 45 46 17 19 17 19 17 19 18 20 18 20 18 20 21 48 21 48 23 50 23 50 22 49 22 49 24 51 24 51 25 52 25 52 26 53 26 53 25 54 25 54 26 55 26 55 23 56 23 56 24 57 24 57 21 56 21 56 22 57 22 57 -72.9236 164.212 47.0421 54.8631 171.012 -71.338 -178.3897 -62.2408 55.4091 -54.713 70.977 -173.3877 178.5431 -55.7669 59.8684 62.1067 -178.1301 -61.9265 -168.7376 -48.9744 67.2292 51.7078 -68.9836 175.3015 -73.7968 165.5118 49.7969 168.4684 47.777 -67.9379 -52.1223 -175.8409 68.7973 73.8121 -49.9065 -165.2683 -169.3676 66.9137 -48.4481 36.2351 -83.5617 163.0433 -88.4266 151.7766 38.3816 154.5894 34.7927 -78.6023 -51.8758 -175.4108 68.8529 73.6462 -49.8888 -165.6251 -168.8041 67.661 -48.0753 51.8345 -69.0681 175.5832 -74.1149 164.9825 49.6338 169.2109 48.3083 -67.0405 -36.451 -162.697 82.8618 88.2311 -38.0149 -152.4562 -154.7568 78.9971 -35.4441 0.177 123.9158 -120.821 121.1458 -115.1155 0.1477 -123.6094 0.1293 115.3926 0.2333 121.3142 -123.8089 124.2401 -114.679 0.1979 -120.8625 0.2183 115.0953 -176.8151 58.9738 -57.252 62.8485 -61.3626 -177.5884 -53.6029 -177.814 65.9602 -60.2236 59.0001 -177.4026 62.0929 -178.6834 -55.0861 179.4617 -61.3146 62.2827 175.8546 54.3112 -65.0077 51.8817 -69.6617 171.0193 -66.2676 172.189 52.8701 -27.4316 152.5524 -144.0288 35.9552 89.9969 -90.0191 -152.082 27.8937 -37.2278 142.7479 90.0001 -90.0243 179.9883 -0.659 0.0053 179.358 -179.9831 1.3684 -0.0001 -178.6486 179.9887 -1.97 0.0145 178.0558 -179.9814 1.017 -0.0072 -179.0088 -0.0073 179.8297 -179.3908 0.4461 -0.0122 179.5561 -178.1879 1.3804 -0.0032 -179.7065 178.7296 -0.9737 -0.0025 -179.7523 179.0501 -0.6997 0.0043 179.9034 -179.8327 0.0664 0.0031 179.8462 -179.5655 0.2775 0.0011 -179.8981 179.7046 -0.1945 0.0043 -179.8388 179.7542 -0.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 342 342 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23871 NPrTT= 119955 LenC2= 20635 LenP2D= 63500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 8.05D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00214 0.00257 0.00268 0.00398 0.00469 0.00587 0.00726 0.00865 0.01066 0.01136 0.01372 0.01553 0.01682 0.01794 0.01963 0.01991 0.02155 0.02156 0.02157 0.02159 0.02159 0.02160 0.02172 0.02186 0.02225 0.02243 0.02314 0.02341 0.02362 0.02429 0.02451 0.02674 0.03491 0.03534 0.03690 0.03839 0.04320 0.04384 0.04471 0.04539 0.04710 0.04743 0.04781 0.04987 0.05108 0.05166 0.05260 0.05318 0.05407 0.05510 0.05563 0.05686 0.05934 0.06458 0.07077 0.07641 0.07886 0.08189 0.08249 0.08362 0.08422 0.08462 0.08609 0.09218 0.09491 0.09578 0.09705 0.09815 0.10133 0.10664 0.12713 0.12965 0.13650 0.14588 0.15511 0.15779 0.15926 0.15973 0.15998 0.16001 0.16001 0.16003 0.16009 0.16028 0.16050 0.16066 0.16214 0.16366 0.16741 0.17063 0.17982 0.18544 0.20092 0.20537 0.20887 0.21959 0.22000 0.22023 0.22043 0.22707 0.23737 0.25173 0.25697 0.25749 0.26496 0.26731 0.27118 0.27577 0.27606 0.28015 0.28093 0.28660 0.28878 0.29249 0.29866 0.30436 0.31676 0.32930 0.33696 0.33839 0.33848 0.33859 0.33881 0.33919 0.33932 0.33961 0.33968 0.33983 0.34014 0.34034 0.34056 0.34097 0.34266 0.34388 0.34506 0.34644 0.34974 0.35246 0.35259 0.35262 0.35266 0.35270 0.35288 0.35295 0.35442 0.35518 0.35758 0.35908 0.36347 0.38986 0.40740 0.42536 0.42626 0.43766 0.44241 0.46066 0.46474 0.46551 0.46879 0.49555 0.50148 0.50381 0.51644 0.53010 RFO step: Lambda=-8.07756664D-09. 1 2 3 0.00229685 0.00000313 0.00000000 0.00000208 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 2.80523 1.87192 2.79771 2.79783 2.80748 2.93298 2.92926 2.94713 2.09739 2.93153 2.93788 2.93963 2.09800 2.95947 2.09430 2.08858 2.94764 2.09248 2.09391 2.09038 2.09466 2.09308 2.09288 2.09096 2.12125 2.12221 2.09294 2.93783 2.09044 2.10595 2.97519 2.92155 2.09530 2.91814 2.92912 2.08502 2.09551 2.08538 2.67522 2.67941 2.68022 2.68276 2.67145 2.06515 2.67042 2.07018 2.66765 2.07157 2.66713 2.06909 2.67087 2.07157 2.66996 2.07118 2.67325 2.07123 2.67252 2.07130 2.07099 2.07070 1.87278 1.98874 1.96771 1.96582 1.91891 1.95026 1.89023 1.97116 1.87060 1.85823 1.92753 1.95560 1.88919 1.98164 1.86403 1.83911 1.96153 1.89394 1.90155 1.91633 1.91699 1.87114 1.95991 1.91146 1.88538 1.93008 1.91738 1.85622 1.96753 1.90790 1.88637 1.91760 1.91695 1.86440 1.97033 1.89412 1.89892 1.91121 1.93172 1.85352 1.99022 1.86798 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-0.00080 -0.00076 0.00085 0.00068 0.00076 0.00081 0.00063 0.00071 0.00087 0.00069 0.00077 0.00157 0.00162 0.00172 0.00161 0.00166 0.00176 0.00163 0.00168 0.00178 0.00014 0.00006 0.00014 0.00017 0.00009 0.00016 0.00016 0.00008 0.00015 0.00000 -0.00004 -0.00009 0.00000 -0.00004 -0.00008 0.00000 -0.00004 -0.00009 0.00014 0.00010 0.00008 0.00003 -0.00001 -0.00003 0.00005 0.00002 -0.00001 0.00017 0.00012 0.00013 0.00009 0.00021 0.00016 -0.00002 0.00004 0.00009 0.00014 0.00000 0.00006 0.00000 -0.00003 0.00004 0.00002 0.00002 0.00000 -0.00002 -0.00004 0.00006 0.00008 0.00001 0.00003 -0.00004 -0.00006 0.00001 -0.00001 -0.00003 -0.00004 0.00000 -0.00002 -0.00002 -0.00003 -0.00004 -0.00005 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00003 0.00004 0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00006 -0.00004 -0.00005 0.00003 -0.00011 0.00008 -0.00001 -0.00001 0.00012 -0.00009 0.00001 -0.00001 -0.00001 -0.00004 -0.00006 -0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00004 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00019 0.00010 0.00015 -0.00026 0.00000 0.00004 -0.00021 0.00021 0.00026 0.00015 -0.00004 0.00004 0.00006 -0.00002 -0.00020 -0.00017 0.00005 0.00000 -0.00001 0.00001 0.00014 -0.00038 0.00029 -0.00003 -0.00003 0.00013 0.00005 -0.00006 0.00004 0.00005 0.00001 0.00003 -0.00007 -0.00003 0.00021 -0.00013 -0.00006 0.00001 0.00000 -0.00011 -0.00002 0.00009 0.00011 0.00004 -0.00012 0.00006 0.00003 0.00009 -0.00014 -0.00005 0.00001 -0.00025 0.00003 0.00005 0.00011 0.00014 -0.00008 0.00019 -0.00015 -0.00015 0.00012 0.00002 -0.00005 0.00003 -0.00004 0.00009 -0.00004 -0.00002 -0.00002 0.00005 0.00006 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0.00315 0.00309 0.00307 0.00309 0.00303 0.00324 0.00325 0.00320 0.00462 0.00483 0.00480 0.00470 0.00491 0.00488 0.00482 0.00503 0.00500 0.00150 0.00131 0.00154 0.00154 0.00135 0.00158 0.00149 0.00130 0.00153 0.00039 0.00034 0.00027 0.00043 0.00039 0.00032 0.00045 0.00040 0.00033 0.00047 0.00045 0.00035 0.00024 0.00022 0.00012 0.00018 0.00016 0.00006 -0.00029 -0.00025 -0.00029 -0.00025 -0.00022 -0.00018 -0.00027 -0.00016 -0.00018 -0.00008 -0.00026 -0.00016 0.00005 0.00005 0.00001 0.00001 -0.00005 -0.00003 -0.00001 0.00001 0.00008 0.00009 -0.00002 -0.00001 -0.00007 -0.00006 0.00003 0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 2.80521 1.87192 2.79766 2.79779 2.80742 2.93301 2.92915 2.94721 2.09738 2.93152 2.93799 2.93954 2.09801 2.95946 2.09429 2.08854 2.94758 2.09247 2.09392 2.09041 2.09465 2.09306 2.09288 2.09095 2.12125 2.12221 2.09297 2.93782 2.09043 2.10593 2.97517 2.92155 2.09531 2.91810 2.92912 2.08500 2.09551 2.08540 2.67522 2.67941 2.68022 2.68277 2.67145 2.06516 2.67042 2.07018 2.66764 2.07158 2.66712 2.06909 2.67087 2.07157 2.66995 2.07118 2.67325 2.07123 2.67253 2.07130 2.07099 2.07070 1.87279 1.98893 1.96781 1.96597 1.91865 1.95026 1.89027 1.97095 1.87081 1.85849 1.92769 1.95555 1.88923 1.98170 1.86400 1.83891 1.96136 1.89399 1.90155 1.91632 1.91700 1.87128 1.95953 1.91175 1.88535 1.93005 1.91751 1.85626 1.96747 1.90794 1.88642 1.91761 1.91699 1.86433 1.97031 1.89433 1.89879 1.91115 1.93173 1.85352 1.99011 1.86796 1.94762 1.89535 1.90223 1.85475 1.99581 1.95450 1.86202 1.88794 1.89519 1.86302 1.96359 1.89410 1.94257 1.88331 1.91689 1.85928 1.93964 1.91656 1.87837 1.96899 1.86512 1.89166 1.89586 1.84513 1.89998 1.94174 1.97677 1.89934 1.96799 1.94234 1.89403 1.89168 1.90526 1.85917 2.11534 2.09178 2.07605 2.14874 2.06738 2.06589 2.10153 2.07166 2.10999 2.10866 2.10113 2.07337 2.10571 2.09561 2.08167 2.11035 2.07087 2.10192 2.10200 2.08736 2.09382 2.10029 2.08788 2.09502 2.09801 2.08952 2.09561 2.09889 2.08999 2.09428 2.08301 2.10099 2.09917 2.08226 2.09991 2.10101 -1.13968 3.05806 1.02010 1.08827 -3.09863 -1.07636 -2.92560 -0.82931 1.19296 -0.97320 1.18219 -3.06864 3.03975 -1.08804 0.94432 1.40648 -2.79405 -0.75348 -2.59575 -0.51309 1.52748 0.86347 -1.25906 2.99212 -1.33927 2.82138 0.78937 2.90223 0.77970 -1.25231 -1.02591 3.10597 1.09105 1.16508 -0.98623 -3.00114 -3.07680 1.05507 -0.95984 0.52904 -1.55179 2.71790 -1.64479 2.55756 0.54407 2.58983 0.50899 -1.50450 -0.98228 -3.12034 1.13979 1.24572 -0.89234 -2.91539 -3.01727 1.12785 -0.89519 0.82218 -1.29988 2.97366 -1.39137 2.76976 0.76011 2.87277 0.75071 -1.25894 -0.69198 -2.88277 1.38484 1.50688 -0.68392 -2.69949 -2.74250 1.34989 -0.66568 0.12525 2.25787 -1.97941 2.23500 -1.91557 0.13034 -1.99459 0.13803 2.18394 0.16501 2.27753 -1.96809 2.30601 -1.86465 0.17291 -1.93341 0.17912 2.21668 -3.02475 1.06755 -0.98820 1.16950 -1.02139 -3.07713 -0.85060 -3.04149 1.18595 -1.08445 0.93952 3.08556 1.07687 3.10084 -1.03631 -3.12911 -1.10513 1.04090 -3.07950 1.07367 -0.96660 1.02969 -1.10033 -3.14060 -1.03204 3.12113 1.08087 0.09297 -3.05448 -1.96196 1.17377 2.13137 -1.01609 -2.61243 0.58228 -0.50158 2.69314 1.66771 -1.42076 3.13098 -0.01133 -0.00481 3.13607 -3.12473 0.03860 0.01113 -3.10872 -3.09511 0.05469 -0.00660 -3.13998 3.09876 -0.03233 0.00773 -3.12336 -0.00432 3.13960 3.13800 -0.00126 0.00181 -3.13755 3.13532 -0.00404 -0.00835 -3.13999 3.11168 -0.01997 -0.00406 -3.13924 3.12684 -0.00833 0.00718 -3.14046 -3.13675 -0.00121 0.00201 -3.14139 3.14136 -0.00203 -0.00088 -3.13643 3.13072 -0.00482 -0.00089 -3.14068 3.13426 -0.00553 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.012284 0.002297 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -9.275676e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 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 13 47 9 10 11 5 6 9 27 7 8 10 28 7 29 30 8 31 32 33 34 35 36 37 38 39 40 12 41 42 13 14 43 15 16 44 45 46 17 19 18 20 21 48 22 49 23 50 24 51 25 52 26 53 25 54 26 55 56 57 1.4845 0.9906 1.4805 1.4805 1.4857 1.5521 1.5501 1.5596 1.1099 1.5513 1.5547 1.5556 1.1102 1.5661 1.1083 1.1052 1.5598 1.1073 1.108 1.1062 1.1084 1.1076 1.1075 1.1065 1.1225 1.123 1.1075 1.5546 1.1062 1.1144 1.5744 1.546 1.1088 1.5442 1.55 1.1033 1.1089 1.1035 1.4157 1.4179 1.4183 1.4197 1.4137 1.0928 1.4131 1.0955 1.4117 1.0962 1.4114 1.0949 1.4134 1.0962 1.4129 1.096 1.4146 1.096 1.4142 1.0961 1.0959 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 13 9 9 10 5 5 5 6 6 9 7 7 7 8 8 10 3 3 3 7 7 29 3 3 3 8 8 31 4 4 4 5 5 33 4 4 4 6 6 35 2 2 2 3 3 37 2 2 2 4 4 39 2 2 2 12 12 41 11 11 11 13 13 14 1 1 1 12 12 15 12 12 12 44 44 45 13 13 17 13 13 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 2 2 2 3 3 3 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 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 47 10 11 11 6 9 27 9 27 27 8 10 28 10 28 28 7 29 30 29 30 30 8 31 32 31 32 32 5 33 34 33 34 34 6 35 36 35 36 36 3 37 38 37 38 38 4 39 40 39 40 40 12 41 42 41 42 42 13 14 43 14 43 43 12 15 16 15 16 16 44 45 46 45 46 46 17 19 19 18 20 20 21 48 48 22 49 49 23 50 50 24 51 51 25 52 52 26 53 53 25 54 54 26 55 55 23 56 56 24 57 57 107.3025 113.9465 112.7416 112.6333 109.9456 111.7414 108.3024 112.9393 107.1775 106.4688 110.4395 112.0474 108.2426 113.5397 106.8008 105.3731 112.3875 108.5149 108.9505 109.7978 109.8352 107.2084 112.2949 109.5187 108.0243 110.5855 109.8579 106.3534 112.7312 109.3144 108.081 109.8705 109.8334 106.8224 112.8919 108.5248 108.8001 109.5041 110.6793 106.1988 114.0314 107.0271 111.5856 108.5888 108.9873 106.2761 114.3482 111.9828 106.681 108.1787 108.5888 106.7427 112.5201 108.522 111.2981 107.8992 109.8214 106.5334 111.1219 109.8195 107.631 112.8078 106.8624 108.3871 108.6227 105.7204 108.8556 111.2555 113.2621 108.8252 112.7547 111.2844 108.5261 108.3877 109.1672 106.5164 121.2005 119.8497 118.949 123.1154 118.4499 118.3672 120.4088 118.6987 120.8925 120.8169 120.3854 118.7961 120.6482 120.0694 119.2708 120.9144 118.6533 120.4296 120.4353 119.5975 119.967 120.3375 119.6274 120.035 120.2072 119.7208 120.0696 120.2573 119.7477 119.994 119.3481 120.3776 120.2734 119.3053 120.3156 120.379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 47 47 47 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 6 6 6 9 9 9 27 27 27 5 5 5 9 9 9 27 27 27 5 5 5 6 6 6 27 27 27 8 8 8 10 10 10 28 28 28 7 7 7 10 10 10 28 28 28 7 7 7 8 8 8 28 28 28 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 2 2 2 41 41 41 42 42 42 11 11 11 14 14 14 43 43 43 11 11 11 13 13 13 43 43 43 1 1 12 12 16 16 1 1 12 12 15 15 13 13 19 19 13 13 17 17 13 13 20 20 13 13 18 18 15 15 48 48 16 16 49 49 15 15 50 50 16 16 51 51 17 17 52 52 18 18 53 53 19 19 54 54 20 20 55 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 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 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 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 12 15 16 3 37 38 3 37 38 4 39 40 4 39 40 12 41 42 12 41 42 7 29 30 7 29 30 7 29 30 8 31 32 8 31 32 8 31 32 2 37 38 2 37 38 2 37 38 5 33 34 5 33 34 5 33 34 6 35 36 6 35 36 6 35 36 2 39 40 2 39 40 2 39 40 4 33 34 4 33 34 4 33 34 4 35 36 4 35 36 4 35 36 13 14 43 13 14 43 13 14 43 1 15 16 1 15 16 1 15 16 44 45 46 44 45 46 44 45 46 17 19 17 19 17 19 18 20 18 20 18 20 21 48 21 48 23 50 23 50 22 49 22 49 24 51 24 51 25 52 25 52 26 53 26 53 25 54 25 54 26 55 26 55 23 56 23 56 24 57 24 57 21 56 21 56 22 57 22 -65.3032 175.2067 58.4402 62.2864 -177.609 -61.7357 -167.7183 -47.6138 68.2596 -55.8765 67.6254 -175.9339 174.0743 -62.4239 54.0169 80.5096 -160.1632 -43.2444 -148.8292 -29.502 87.4168 49.5599 -72.0578 171.5277 -76.6751 161.7072 45.2927 166.3647 44.747 -71.6675 -58.6201 178.1136 62.6784 66.9347 -56.3316 -171.7668 -176.1265 60.6072 -54.828 30.4331 -88.7907 155.8416 -94.1477 146.6286 31.2608 148.4956 29.2719 -86.0958 -56.2079 -178.71 65.3761 71.4378 -51.0643 -166.9782 -172.7996 64.6983 -51.2156 47.2799 -74.3016 170.5562 -79.5407 158.8779 43.7356 164.7635 43.1821 -71.9602 -39.504 -165.0288 79.4825 86.4686 -39.0562 -154.545 -156.9957 77.4795 -38.0093 6.9965 129.186 -113.589 127.8798 -109.9307 7.2943 -114.4673 7.7222 124.9472 9.1897 130.2161 -113.0383 131.8555 -107.118 9.6275 -111.052 9.9744 126.72 -173.3915 61.0909 -56.7077 66.9192 -58.5983 -176.3969 -48.8213 -174.3388 67.8626 -62.1565 53.8111 176.7738 61.6754 177.643 -59.3943 -179.3103 -63.3427 59.62 -176.4696 61.4907 -55.4021 58.9828 -63.0569 -179.9497 -59.1419 178.8183 61.9256 5.3439 -174.9942 -112.3953 67.2666 122.131 -58.2071 -149.6661 33.3717 -28.7279 154.3099 95.5678 -81.3944 179.3891 -0.652 -0.2757 179.6831 -179.0315 2.2133 0.638 -178.1172 -177.3414 3.1281 -0.3769 -179.9074 177.5497 -1.8494 0.4412 -178.9579 -0.2475 179.8866 179.7946 -0.0713 0.1038 -179.7682 179.6416 -0.2304 -0.4784 -179.9083 178.2866 -1.1433 -0.2321 -179.8644 179.1563 -0.476 0.4114 -179.9352 -179.7233 -0.0698 0.1141 -179.9881 179.9856 -0.1166 -0.0505 -179.7043 179.3774 -0.2765 -0.0506 -179.9483 179.5808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2628999999998 AuxInfo=1/0/N:14,25,26,21,23,22,24,17,19,18,20,5,7,6,8,11,9,10,12,3,4,15,16,13,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13,14,15)(17,18)(20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,22.3,23.3/rA:57ONCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s2s3;s2s4;s2;s11;s1s12;s12;s13;s13;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s14;s1;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3374727 0.1204360 0.1036316 -9.90130 -9.90126 -9.89972 -9.89891 -9.89799 -9.89774 -9.89688 -9.89688 -9.89645 -9.89582 -9.89430 -9.89391 -9.89342 -9.88860 -9.88705 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0.21673 0.21911 0.21991 0.22371 0.22805 0.23951 0.24106 0.24410 0.24777 0.25029 0.25282 0.25864 0.26133 0.27346 0.27512 0.28094 0.28510 0.28674 0.29108 0.29683 0.29827 0.29928 0.30423 0.30795 0.31368 0.31711 0.32436 0.33094 0.33528 0.33684 0.33779 0.33980 0.34768 0.35279 0.35857 0.36267 0.36790 0.36933 0.37165 0.37439 0.37806 0.38085 0.38776 0.39582 0.40146 0.40470 0.40880 0.40973 0.41385 0.42231 0.42558 0.42898 0.43144 0.43909 0.44415 0.45086 0.46064 0.46250 0.46813 0.47869 0.48322 0.48988 0.49404 0.49944 0.50623 0.51231 0.51673 0.52028 0.52372 0.52834 0.53336 0.54171 0.54811 0.55990 0.56856 0.57155 0.57489 0.59143 0.60173 0.60690 0.61461 0.62144 0.62766 0.63839 0.64704 0.65547 0.66518 0.67446 0.67927 0.68543 0.70213 0.70570 0.72510 0.74006 0.74840 0.76102 0.78367 0.80370 0.82809 0.85594 0.86100 0.87135 0.89371 0.89908 0.91435 0.92245 0.92333 0.93165 0.93935 0.94475 0.94906 0.96296 0.96838 0.99781 1.00406 1.00912 1.01163 1.01957 1.02600 1.03242 1.05295 1.05416 1.06468 1.07131 1.08137 1.08566 1.09231 1.10586 1.11928 1.13714 1.13988 1.15107 1.16958 1.17613 1.19348 1.19615 1.20356 1.21037 1.22746 1.24832 1.25049 1.25771 1.26310 1.28081 1.28635 1.29629 1.30536 1.33358 1.35318 1.36963 1.39783 1.40166 1.43308 1.46327 1.49105 1.50717 1.54425 1.56513 1.65069 1.69547 1.84095 22.30801 22.40186 22.48223 22.55109 22.56513 22.57528 22.59268 22.60112 22.60549 22.61858 22.64184 22.66520 22.67969 22.68758 22.69927 22.70312 22.70569 22.71128 22.71772 22.72357 22.75128 22.76351 22.81056 22.85027 31.58911 41.59618 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 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0.16521 -0.18869 -0.77665 1.13095 0.16321 -0.10795 0.17844 -0.23931 -0.64028 -0.22978 -0.02368 -0.29697 -0.13746 -0.06695 -0.02868 -0.09687 0.23450 -0.49811 0.40444 0.25921 0.57007 0.43453 0.17082 -0.13962 0.00268 0.17428 0.31102 -0.05349 -0.13066 -0.27322 0.13000 0.61856 -0.19757 -0.09860 -0.06544 -0.00266 -0.04360 -0.12721 -0.24063 -0.19424 -1.39665 0.16592 1.95612 -1.45869 -0.07671 0.37338 -0.01603 -1.51924 -0.47689 -1.32595 -0.39713 -0.93088 1.52209 0.15608 -0.22402 -0.26801 -0.59269 -0.18232 0.12934 -0.03483 1.24553 -1.28661 -0.12146 -1.21906 0.13017 -0.50377 -1.39018 -1.13940 -0.59320 -0.72605 -0.03501 -0.04354 -0.07157 -0.05585 -0.07919 0.00819 -0.08620 -0.02493 -0.00329 -0.06458 -0.08313 0.01765 -0.00619 0.00767 0.01297 -0.01251 -0.03351 0.00595 -0.00603 -0.00587 0.01458 -0.04478 -0.04687 -0.06074 0.01583 -0.02800 -0.00302 -0.00298 -0.00141 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 0.0667 -0.7559 -0.9704 1.2319 -150.1369 -152.6046 -150.5978 3.9496 -4.0442 -0.4818 0.9762 -1.4915 0.5153 3.9496 -4.0442 -0.4818 -68.1295 41.6819 -2.1990 -49.6193 -18.4844 26.5482 -26.0493 -7.5935 -13.5139 -5.5353 -10167.8014 -3090.3629 -1255.6093 149.6661 -100.1395 -89.0572 -4.3889 24.8833 -9.9614 -2169.1246 -1917.4727 -694.5453 73.2637 25.4750 28.2828 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2628999999998 AuxInfo=1/0/N:14,25,26,21,23,22,24,17,19,18,20,5,7,6,8,11,9,10,12,3,4,15,16,13,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13,14,15)(17,18)(20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,22.3,23.3/rA:57ONCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s2s3;s2s4;s2;s11;s1s12;s12;s13;s13;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s14;s1;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3254733 0.1184667 0.1023942 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 305 306 307 307 309 MxSgAt= 57 MxSgA2= 57. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23871 NPrTT= 119955 LenC2= 20567 LenP2D= 63086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 8.53D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 305 306 307 308 308 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1061.10127166139 -1061.29336083450 -0.192089173112 -1061.60548367475 -0.312122840252 -1061.61399409466 -0.008510419907 -1061.62043859255 -0.006444497891 -1061.62104087796 -0.000602285403 -1061.62110112688 -0.000060248920 -1061.62111160628 -0.000010479404 -1061.62109150793 0.000020098345 -1061.62109257505 -0.000001067117 -1061.62109225831 0.000000316747 -1061.62109297796 -0.000000719659 -1061.62109298790 -0.000000009937 -1061.62109298901 -0.000000001113 -1061.62109298914 -0.000000000122 -1061.62109298918 -0.000000000042 -1061.62109299 16 1.057650441635e+03 -7.262342510582e+03 2.746113388411e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1369365202. IVT= 334224 IEndB= 334224 NGot= 2818572288 MDV= 1466056059 LenX= 1466056059 LenY= 1465951934 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= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.62296599e-02 -2.97402118e-01 -3.81800392e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006954088 0.025898425 0.020530977 0.002813542 -0.012623510 -0.002163333 0.001925367 0.005768808 0.002990180 -0.003003971 0.001864262 -0.002505599 -0.002172397 -0.004742872 -0.005081141 0.003857978 -0.000517202 -0.012497990 0.001827373 -0.001473636 0.007414684 0.010249514 0.005024094 0.006094041 0.008648356 -0.013285730 -0.005068727 0.004914724 -0.009137816 0.007585405 -0.010613385 -0.009818456 0.000595212 -0.003970597 0.000553834 0.007202650 0.014701137 -0.011364319 -0.006001211 -0.001804143 0.000275351 -0.002528137 0.019396366 -0.058809881 0.025818275 0.048348508 0.033728167 0.015743769 -0.019036133 0.021965128 0.013858525 -0.009522020 -0.016334679 -0.029420064 0.005624880 0.016865709 -0.026934312 -0.028910476 -0.008143591 0.012345059 -0.007685290 0.008667148 0.006143295 0.000691161 -0.005523607 -0.012412691 0.003595357 0.004677996 -0.012363585 -0.011735109 -0.003006809 0.005343274 -0.002091643 0.013748729 -0.004503769 -0.010627813 -0.009023950 -0.004250854 -0.002667107 -0.001255833 -0.006384864 0.002115514 0.002199476 0.006232885 0.003997668 -0.001856728 -0.006485526 -0.005944354 -0.002836816 -0.000256395 -0.004781858 0.003390935 -0.004577902 0.003830497 -0.002999828 -0.005420335 -0.003829947 -0.000906426 0.004882523 0.007395071 0.000630760 0.002284700 0.006722131 -0.000775641 0.002577289 -0.001494201 0.005868352 0.004387479 -0.010647870 -0.003378550 0.001539886 -0.001101935 0.014311018 -0.006662559 0.001825664 0.015496615 -0.001458882 -0.005470236 -0.001358270 0.005737329 -0.000837969 -0.001032420 0.004888712 -0.005735259 0.013546686 -0.004842173 0.001139114 0.001847150 -0.009716150 -0.008352826 -0.003109232 -0.003327294 0.002357514 0.000270948 0.007496246 0.006459547 0.001930836 0.000094954 -0.000083146 -0.014561837 0.004235164 0.002520239 -0.006466772 0.004554091 0.008129131 0.003099644 0.000098256 0.004605733 -0.006979580 -0.000671528 0.004330618 0.005018492 0.004568945 -0.003804024 0.004438258 0.003499242 0.000365837 -0.003406076 -0.006006028 0.002438804 0.002530243 -0.005972181 -0.005958033 -0.001149139 0.003320337 -0.001094880 0.006429927 -0.002187605 -0.004896636 -0.004167786 -0.002362550 0.058809881 0.010604535 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1061.65191349368 -1061.65195538060 -0.000041886920 -1061.65195528614 0.000000094456 -1061.65195548488 -0.000000198737 -1061.65195549047 -0.000000005590 -1061.65195549420 -0.000000003733 -1061.65195549438 -0.000000000173 -1061.65195549436 0.000000000015 -1061.65195549 8 1.055921766106e+03 -7.200837895326e+03 2.716436895552e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1369365202. IVT= 334224 IEndB= 334224 NGot= 2818572288 MDV= 1466056059 LenX= 1466056059 LenY= 1465951934 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= 52003 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.760993 -13.975472 -9.968635 -9.914898 -9.909915 -9.907036 -9.905984 -9.905928 -9.905432 -9.905419 -9.905139 -9.904478 -9.903734 -9.901044 -9.900918 -9.899754 -9.899220 -9.899064 -9.893048 -9.891165 -9.890452 -9.880963 -9.880668 -9.878593 -9.877531 -9.877326 -0.932798 -0.829211 -0.779959 -0.768915 -0.741740 -0.721755 -0.691054 -0.684399 -0.673402 -0.670299 -0.666477 -0.652622 -0.615520 -0.607395 -0.594960 -0.565823 -0.549943 -0.541222 -0.537516 -0.533616 -0.521891 -0.498723 -0.479580 -0.469579 -0.457994 -0.450888 -0.440894 -0.435932 -0.416528 -0.410893 -0.406231 -0.398960 -0.396333 -0.392159 -0.388381 -0.384914 -0.377087 -0.374464 -0.370974 -0.364627 -0.359809 -0.350783 -0.343704 -0.341810 -0.334787 -0.325160 -0.322373 -0.317410 -0.314399 -0.312444 -0.308935 -0.302754 -0.301819 -0.300127 -0.293966 -0.288331 -0.279395 -0.277899 -0.272562 -0.266154 -0.248595 -0.247186 -0.241531 -0.237210 -0.226116 -0.218862 -0.215628 -0.208890 -0.150325 -0.044830 -0.039687 -0.030334 -0.025311 0.042162 0.067694 0.075208 0.087464 0.090566 0.096024 0.098437 0.103780 0.108551 0.110153 0.112390 0.116776 0.119338 0.125190 0.127727 0.130567 0.134182 0.137565 0.139266 0.141471 0.143749 0.146246 0.148260 0.151307 0.158288 0.160892 0.166139 0.170180 0.171889 0.174478 0.180387 0.184844 0.189854 0.191837 0.198087 0.200403 0.203413 0.210586 0.211999 0.219939 0.223871 0.225966 0.227818 0.229424 0.238585 0.240710 0.244862 0.249511 0.253143 0.262411 0.266865 0.269629 0.275491 0.278296 0.283120 0.286736 0.293840 0.299050 0.301588 0.304942 0.308180 0.316723 0.317591 0.322798 0.325216 0.327646 0.334621 0.339125 0.343142 0.350501 0.351519 0.354526 0.356825 0.359676 0.364907 0.373639 0.375211 0.376843 0.381415 0.382837 0.392644 0.395843 0.402909 0.407467 0.412174 0.417383 0.420304 0.425223 0.429260 0.431351 0.442234 0.444786 0.449874 0.450231 0.458373 0.465056 0.471161 0.474879 0.475479 0.477384 0.490481 0.494800 0.495574 0.502299 0.502763 0.510338 0.514829 0.523067 0.530768 0.548197 0.555604 0.567293 0.571784 0.581401 0.584490 0.597842 0.601461 0.611249 0.614348 0.627340 0.628823 0.634241 0.640374 0.655394 0.661931 0.669482 0.675205 0.694860 0.717996 0.726825 0.739116 0.748621 0.764091 0.772695 0.800745 0.841397 0.855045 0.870958 0.884246 0.890524 0.898416 0.909875 0.917861 0.921725 0.926056 0.941128 0.955027 0.959369 0.964706 0.979412 0.989280 0.998160 1.005378 1.012158 1.019112 1.035866 1.041117 1.048333 1.055432 1.061577 1.068376 1.073952 1.084089 1.094406 1.102565 1.125419 1.137910 1.142160 1.155621 1.173377 1.179494 1.180805 1.185207 1.196819 1.217471 1.222587 1.236485 1.249439 1.255585 1.278368 1.283157 1.300105 1.310217 1.329916 1.338946 1.349924 1.372367 1.406294 1.427795 1.461616 1.482342 1.503913 1.534993 1.540175 1.618540 1.682865 1.833835 22.313207 22.393062 22.478315 22.544406 22.558377 22.567585 22.578576 22.589767 22.591659 22.605934 22.639876 22.651558 22.667660 22.681424 22.687469 22.689471 22.692199 22.697980 22.700012 22.703899 22.744554 22.746415 22.779855 22.802646 31.577445 41.587070 29.117080 22.048802 15.959207 15.953939 15.953868 15.955357 15.954238 15.955928 15.957965 15.955923 15.957802 15.957115 15.957260 15.955626 15.954338 15.955957 15.955961 15.954295 15.954346 15.958456 15.958526 15.958333 15.957860 15.958444 15.958189 15.955990 2.471289 1.681654 1.521893 1.492968 1.347290 1.540050 1.413232 1.517990 1.607560 1.617660 1.616926 1.382795 1.449670 1.587624 1.433954 1.470618 1.412015 1.482114 1.349838 1.503144 1.477606 1.476607 1.313201 1.090718 1.093190 1.313170 1.081512 1.343058 1.010271 1.189331 1.314783 1.086782 1.238810 1.243018 1.156550 1.332978 1.271970 1.306910 1.191452 1.221314 1.276546 1.126658 1.111516 1.109289 1.162389 1.082202 1.228342 1.207457 1.222701 1.193627 1.399662 1.238117 1.345876 1.297141 1.363371 1.415845 1.292032 1.404742 1.401912 1.667317 1.314541 1.365199 1.341081 1.601114 1.141000 1.177312 1.753902 1.261454 1.684223 1.421311 1.369170 1.403592 1.467046 1.504544 1.142421 1.165757 1.504788 1.190173 1.335989 1.597249 1.157038 1.102804 1.266021 1.207525 1.321430 1.372839 1.222342 1.239105 1.136090 1.190760 1.152542 1.139747 1.171235 1.278123 1.390795 1.241545 1.206437 1.168768 1.294983 1.396325 1.304318 1.404077 1.335509 1.402571 1.335272 1.419922 1.375572 1.333725 1.401473 1.544214 1.475863 1.434962 1.175986 1.412240 1.246563 1.310119 1.428556 1.241997 1.431229 1.374527 1.383726 1.375214 1.583874 1.285324 1.438070 1.408926 1.347309 1.427403 1.449280 1.493013 1.325159 1.693720 1.372552 1.773204 1.557775 1.487601 1.492298 1.486944 1.545585 1.436681 1.437811 1.667274 1.444304 1.709966 1.720648 1.810860 1.745483 1.719575 1.668092 1.878791 1.609426 1.776230 1.890821 1.972690 1.845218 1.819902 1.666246 2.017541 2.050586 1.856285 2.323785 2.093081 1.964927 2.315813 2.280866 2.146087 2.237454 2.383705 2.199130 1.816220 1.891349 2.084328 1.899702 1.909026 2.091529 2.164509 2.117972 1.999330 2.126626 1.924897 1.852574 1.970413 1.912639 1.732191 1.920233 1.848716 1.999010 1.966927 2.084688 2.158429 2.033385 2.472671 3.058188 2.167000 2.342000 2.525856 2.160791 1.984975 2.055225 1.898593 2.257227 2.435519 2.414817 2.582910 2.024426 2.438810 2.229732 2.311227 2.433944 2.639476 2.507474 2.712916 2.910400 2.847421 2.868079 2.919074 2.936800 2.812531 2.942768 2.857242 2.913457 2.908623 2.925732 2.843185 2.968472 2.931108 2.989502 2.996811 2.944516 3.061021 2.981111 3.039892 2.878014 2.964184 2.964947 2.821518 2.827793 2.753672 2.690739 2.624096 2.719684 2.627360 2.734298 2.724870 2.638289 2.669950 2.731440 2.751901 2.694445 2.786257 2.811581 2.863488 2.805057 2.897834 3.025197 2.874867 2.937463 2.789885 2.883230 2.925183 2.855649 2.864692 2.935749 2.971649 3.283278 3.022000 2.985643 3.897525 3.272999 5.200058 57.409479 57.405463 57.420057 57.414774 57.406358 57.406375 57.408264 57.400150 57.406162 57.403153 57.412101 57.396327 57.382662 57.391813 57.394284 57.394919 57.396956 57.391267 57.398885 57.401237 57.389552 57.379646 57.380703 57.388400 80.071291 105.843125 1.055921766106D+03 PT28339.400S Mon May 1 19:34:34 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13224 0.85950 0.93411 0.93399 1.35429 1.10137 1.01799 0.53404 0.30817 0.29179 1.15931 0.83090 0.82546 0.74667 0.90959 1.21127 0.92335 0.05197 0.36795 0.02430 1.17430 0.81402 0.72170 0.59101 0.85550 0.86716 0.90590 0.04959 0.01322 0.10680 1.17430 0.81403 0.72219 0.58983 0.86671 0.86673 0.89546 0.05503 -0.00839 0.11158 1.17426 0.81419 0.72425 0.61692 0.91347 0.88874 0.87017 0.17379 0.16309 0.10192 1.17425 0.81418 0.72440 0.60314 0.90089 0.89443 0.88436 0.17968 0.15512 0.16812 1.17426 0.81420 0.72433 0.61723 0.91655 0.87358 0.88302 0.18984 0.09966 0.14874 1.17425 0.81419 0.72451 0.60267 0.90874 0.90530 0.86562 0.22225 0.20162 0.07654 1.17428 0.81411 0.73039 0.63580 0.91457 0.93618 0.80757 0.12506 0.17813 0.07625 1.17430 0.81411 0.73239 0.62691 0.85173 0.90250 0.89672 0.05574 0.18234 0.17341 1.17428 0.81404 0.72764 0.66896 0.80247 0.91124 0.93930 -0.00143 0.18477 0.19873 1.17432 0.81394 0.71866 0.63402 0.84450 0.85765 0.91502 0.03737 0.00029 0.14307 1.17444 0.81360 0.72698 0.68157 0.89610 0.90982 0.71263 0.00607 0.07047 -0.01610 1.17419 0.81421 0.71992 0.72397 0.93910 0.87452 0.91398 0.23669 0.16589 0.23174 1.17431 0.81372 0.75505 0.37247 0.83845 0.88100 0.91111 0.07319 -0.14836 -0.12855 1.17432 0.81370 0.75377 0.37838 0.89805 0.81919 0.91059 -0.11971 0.06612 -0.09872 1.17430 0.81398 0.75147 0.53337 0.82145 0.91359 0.91933 0.19192 0.03500 0.22970 1.17428 0.81395 0.75034 0.52135 0.91646 0.83632 0.90929 0.16400 0.15665 0.13742 1.17428 0.81394 0.74993 0.52382 0.83304 0.92248 0.90728 0.23285 0.10549 0.14658 1.17429 0.81399 0.74853 0.53106 0.89736 0.83861 0.92223 0.06106 0.18603 0.26697 1.17438 0.81408 0.75512 0.51383 0.81545 0.91839 0.89096 0.21730 0.07464 0.06469 1.17437 0.81405 0.75408 0.52584 0.89294 0.82592 0.90702 0.01184 0.19499 0.17677 1.17437 0.81407 0.75411 0.51881 0.81314 0.91191 0.90214 0.17501 0.03274 0.17442 1.17438 0.81407 0.75519 0.51711 0.90870 0.81972 0.89514 0.16263 0.14065 0.05081 1.17437 0.81413 0.75477 0.52180 0.81541 0.92484 0.88809 0.15999 0.15389 0.04591 1.17437 0.81412 0.75502 0.52183 0.90413 0.83260 0.89162 0.11746 0.19791 0.04172 0.52316 0.27684 0.52260 0.27366 0.52104 0.27725 0.51932 0.27003 0.52131 0.26060 0.52114 0.26546 0.51885 0.26450 0.52114 0.27796 0.52110 0.26483 0.52121 0.25921 0.52676 0.27675 0.52209 0.28874 0.52240 0.29759 0.52204 0.26429 0.51671 0.23951 0.52232 0.25653 0.53009 0.27519 0.51642 0.24145 0.51582 0.28098 0.51174 0.23287 0.49495 0.15565 0.51651 0.21492 0.52319 0.24168 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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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13234 0.85940 0.94065 0.94195 1.34599 1.10072 0.99206 0.53988 0.33263 0.29493 1.15936 0.83090 0.82530 0.75975 0.89643 1.22391 0.89943 0.06221 0.41296 0.02206 1.17435 0.81404 0.72282 0.59120 0.84693 0.85610 0.90165 0.04550 0.00215 0.13099 1.17435 0.81404 0.72184 0.59683 0.85897 0.85622 0.89012 0.05497 0.00528 0.11464 1.17432 0.81419 0.72368 0.63344 0.91281 0.87293 0.85935 0.18118 0.13950 0.11759 1.17432 0.81421 0.72339 0.62583 0.88431 0.89795 0.86695 0.15960 0.17425 0.15537 1.17432 0.81422 0.72315 0.63341 0.90927 0.87163 0.86578 0.18056 0.12040 0.12336 1.17432 0.81421 0.72327 0.62420 0.90033 0.89436 0.85364 0.19100 0.18826 0.09490 1.17435 0.81413 0.72980 0.65221 0.91020 0.90945 0.80567 0.11566 0.19213 0.08167 1.17437 0.81413 0.73233 0.63864 0.84640 0.91206 0.86135 0.07551 0.18693 0.15906 1.17432 0.81407 0.72543 0.68302 0.79663 0.90737 0.92887 0.00420 0.17660 0.16907 1.17435 0.81396 0.72140 0.60599 0.84100 0.86086 0.90579 0.01549 0.00076 0.17170 1.17448 0.81363 0.72802 0.68070 0.89758 0.90120 0.70261 0.01244 0.04862 0.00382 1.17422 0.81424 0.71993 0.72680 0.93890 0.87463 0.89885 0.25127 0.16666 0.20322 1.17440 0.81381 0.75157 0.44661 0.77334 0.88642 0.92148 0.21743 -0.15946 -0.19875 1.17441 0.81379 0.74893 0.45711 0.89225 0.81776 0.86764 -0.14842 0.03306 -0.04014 1.17438 0.81402 0.75112 0.56459 0.75426 0.90378 0.95770 0.22691 0.00913 0.24174 1.17436 0.81400 0.74947 0.55808 0.92299 0.82954 0.86803 0.16564 0.16395 0.17160 1.17436 0.81399 0.75039 0.54684 0.77014 0.92930 0.92054 0.24137 0.10670 0.11724 1.17438 0.81400 0.75070 0.56062 0.89285 0.83444 0.88611 0.03631 0.19408 0.25522 1.17442 0.81413 0.75401 0.52878 0.75673 0.92482 0.92178 0.24971 0.09901 0.00148 1.17441 0.81410 0.75304 0.53888 0.89941 0.83003 0.87667 -0.01438 0.20533 0.18432 1.17441 0.81412 0.75392 0.53217 0.75867 0.90993 0.93663 0.24357 -0.01619 0.14141 1.17442 0.81412 0.75463 0.53048 0.91941 0.82087 0.86363 0.14383 0.12269 0.07953 1.17442 0.81417 0.75437 0.53982 0.76099 0.92792 0.91434 0.24646 0.12024 -0.00828 1.17442 0.81415 0.75506 0.54020 0.91062 0.82999 0.86213 0.09741 0.18013 0.07999 0.51839 0.28405 0.51770 0.28741 0.51655 0.28855 0.51555 0.27536 0.51623 0.27544 0.51628 0.27835 0.51524 0.28584 0.51636 0.28785 0.51608 0.28111 0.51625 0.27414 0.52045 0.28539 0.51191 0.30478 0.51255 0.31828 0.51855 0.27514 0.51371 0.27469 0.51355 0.26118 0.51901 0.28629 0.51204 0.24483 0.51125 0.30341 0.50584 0.23444 0.48643 0.17003 0.51180 0.20343 0.51863 0.24333 0.51768 0.25118 0.51255 0.21425 0.51640 0.26086 0.51653 0.25795 0.51654 0.26077 0.51611 0.25921 0.51618 0.25872 0.51593 0.25551 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 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 C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.480554 -0.092321 -0.085742 -0.087258 -0.428982 -0.476190 -0.416104 -0.458502 -0.385274 -0.400769 -0.379573 -0.111305 0.036900 -0.768717 0.373151 0.383616 -0.397606 -0.417652 -0.370879 -0.398712 -0.224874 -0.261809 -0.248626 -0.223614 -0.244438 -0.244106 0.197558 0.194892 0.194906 0.209094 0.208330 0.205364 0.198914 0.195789 0.202810 0.209604 0.194166 0.183315 0.169170 0.206305 0.211596 0.225264 0.194700 0.243138 0.185346 0.259718 0.343538 0.284765 0.238039 0.231143 0.273205 0.222735 0.225516 0.222687 0.224682 0.225096 0.228556 0.00000 2.19210928e-01 -2.90134106e-01 -2.35106612e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5572 -0.7374 -0.5976 1.1006 -154.0833 -152.4761 -149.4194 4.5121 0.3224 0.6105 -2.0904 -0.4831 2.5735 4.5121 0.3224 0.6105 -58.4271 54.2473 3.5554 -45.7707 -26.0512 12.9251 -23.9427 -0.9839 -9.8867 -4.6158 -10252.9622 -3137.5117 -1328.8122 43.5168 -118.5338 -237.9274 50.8541 -41.7670 -11.2854 -2254.7890 -1968.8280 -707.8258 54.1010 32.4243 -50.0523 0 -1061.6519555 6.793E-9 4.965E-6 -1.5541596,-0.3591826,1.9133422,3.3546622,0.2397124,0.453909 C01 [X(C24H31N1O1)] 0.2192109 -0.2901341 -0.2351066 @ -0.000003026 0.000008379 -0.000005797 0.000008920 -0.000000281 -0.000010144 -0.000008108 0.000015613 0.000010012 0.000013952 0.000010606 -0.000013351 -0.000009425 -0.000003683 -0.000008069 0.000000532 -0.000008617 0.000002359 0.000014802 -0.000015950 0.000018254 0.000000182 0.000012315 0.000015417 -0.000002303 -0.000013708 0.000007582 -0.000009764 -0.000005895 -0.000000045 -0.000001827 -0.000001501 -0.000007465 0.000002337 0.000004312 0.000000902 -0.000007537 0.000000510 0.000003040 0.000003362 0.000000091 0.000002872 0.000001287 -0.000004694 0.000003670 0.000006296 -0.000004532 -0.000003459 -0.000001551 0.000002943 -0.000004474 -0.000002274 0.000001916 0.000002375 -0.000002280 0.000001638 -0.000004328 -0.000011572 -0.000004079 -0.000000826 -0.000000667 -0.000003953 -0.000003437 -0.000001954 -0.000002240 0.000002471 -0.000001178 -0.000003868 -0.000000954 0.000004530 0.000002375 0.000000363 0.000000368 -0.000000813 -0.000002786 0.000003577 -0.000004122 -0.000002815 0.000003386 -0.000002414 0.000001084 -0.000000348 0.000007612 0.000000825 0.000000962 0.000003936 0.000003480 0.000000789 0.000003512 0.000007171 0.000002572 -0.000000400 -0.000002093 -0.000001257 0.000000416 -0.000001748 -0.000004790 0.000005378 -0.000001424 -0.000005585 0.000001721 -0.000000215 -0.000004586 0.000000900 -0.000001370 -0.000004958 -0.000003473 0.000000847 0.000003103 0.000001842 -0.000000598 0.000000648 0.000003409 -0.000001715 -0.000001242 0.000001445 0.000001539 0.000001672 -0.000000376 0.000001596 0.000002171 0.000000857 -0.000002368 0.000000630 0.000003791 0.000001626 -0.000001556 -0.000000010 0.000002239 0.000003531 0.000001546 0.000003238 -0.000001403 0.000000031 0.000000959 0.000001800 -0.000000743 -0.000000506 0.000001696 0.000003754 -0.000002160 -0.000001019 -0.000001270 0.000000517 0.000001564 -0.000003130 0.000000008 0.000001165 -0.000000174 -0.000001068 0.000002342 0.000000487 -0.000002722 -0.000001286 -0.000000735 -0.000003310 0.000002457 -0.000001691 0.000000824 0.000000556 -0.000002935 -0.000002029 0.000000435 -0.000001943 -0.000001262 -0.000001439 -0.000002521 -0.000003439 0.000001311 -0.000001582 0.000000708 318.2628999999998 AuxInfo=1/0/N:14,25,26,21,23,22,24,17,19,18,20,5,7,6,8,11,9,10,12,3,4,15,16,13,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13,14,15)(17,18)(20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,22.3,23.3/rA:57ONCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s2s3;s2s4;s2;s11;s1s12;s12;s13;s13;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s14;s1;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000030459 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C24H31NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.2628999999998 0 1 AuxInfo=1/0/N:14,25,26,21,23,22,24,17,19,18,20,5,7,6,8,11,9,10,12,3,4,15,16,13,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13,14,15)(17,18)(20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,22.3,23.3/rA:57ONCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s2s3;s2s4;s2;s11;s1s12;s12;s13;s13;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s14;s1;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32198.inp" -scrdir="/scratch/" chk=000030459-Freq.chk nprocshared=8 mem=21GB #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 000030459 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000252 0.000063 0.071699 0.022903 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.684830e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2366.8272809618 322 748 322 95 95 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F C24H31NO 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 0 318.2628999999998 AuxInfo=1/0/N:14,25,26,21,23,22,24,17,19,18,20,5,7,6,8,11,9,10,12,3,4,15,16,13,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13,14,15)(17,18)(20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,22.3,23.3/rA:57ONCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s2s3;s2s4;s2;s11;s1s12;s12;s13;s13;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s14;s1;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3254733 0.1184667 0.1023942 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23871 NPrTT= 119955 LenC2= 20567 LenP2D= 63086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 8.53D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 305 306 307 307 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1061.17666829448 -1061.35202970238 -0.175361407899 -1061.63044788649 -0.278418184114 -1061.63891887787 -0.008470991379 -1061.64994482560 -0.011025947728 -1061.65171414989 -0.001769324293 -1061.65180726717 -0.000093117272 -1061.65181801593 -0.000010748765 -1061.65194809943 -0.000130083499 -1061.65194847821 -0.000000378779 -1061.65194879369 -0.000000315477 -1061.65194930148 -0.000000507795 -1061.65194931565 -0.000000014163 -1061.65194931676 -0.000000001110 -1061.65194931677 -0.000000000018 -1061.65194931681 -0.000000000033 -1061.65194932 16 1.055921723008e+03 -7.200837495930e+03 2.716436542643e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1369365742. IVT= 334764 IEndB= 334764 NGot= 2818572288 MDV= 1466055519 LenX= 1466055519 LenY= 1465951394 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= 52003 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1369047567. 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= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.16D-14 1.00D-09 XBig12= 3.66D+02 8.02D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 7.19D+01 1.61D+00. 171 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 3.48D-01 5.62D-02. 171 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 8.09D-05 5.79D-04. 86 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 1.41D-08 1.25D-05. 4 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 1.59D-12 7.30D-08. 3 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 1.10D-15 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 777 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.714 -12.439 261.041 -0.409 -11.408 230.036 405.090 -15.512 454.650 -12.420 -45.580 473.437 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6786.900S Mon May 1 19:49:01 2017 -18.76099 -13.97548 -9.96864 -9.91490 -9.90992 -9.90704 -9.90598 -9.90593 -9.90544 -9.90542 -9.90514 -9.90448 -9.90374 -9.90105 -9.90092 -9.89976 -9.89923 -9.89907 -9.89306 -9.89116 -9.89045 -9.88096 -9.88067 -9.87858 -9.87752 -9.87733 -0.93280 -0.82922 -0.77996 -0.76892 -0.74174 -0.72176 -0.69105 -0.68440 -0.67340 -0.67030 -0.66648 -0.65262 -0.61552 -0.60740 -0.59496 -0.56583 -0.54994 -0.54123 -0.53751 -0.53362 -0.52190 -0.49873 -0.47958 -0.46958 -0.45800 -0.45089 -0.44089 -0.43593 -0.41653 -0.41089 -0.40623 -0.39896 -0.39633 -0.39216 -0.38838 -0.38492 -0.37709 -0.37447 -0.37097 -0.36463 -0.35981 -0.35079 -0.34371 -0.34181 -0.33479 -0.32516 -0.32237 -0.31741 -0.31440 -0.31244 -0.30894 -0.30276 -0.30182 -0.30013 -0.29397 -0.28833 -0.27940 -0.27790 -0.27256 -0.26616 -0.24859 -0.24719 -0.24153 -0.23721 -0.22611 -0.21887 -0.21563 -0.20889 -0.15033 -0.04483 -0.03969 -0.03034 -0.02532 0.04216 0.06769 0.07520 0.08746 0.09056 0.09601 0.09843 0.10378 0.10855 0.11015 0.11239 0.11677 0.11934 0.12519 0.12772 0.13057 0.13418 0.13756 0.13927 0.14147 0.14374 0.14625 0.14826 0.15130 0.15829 0.16089 0.16614 0.17017 0.17189 0.17447 0.18038 0.18484 0.18985 0.19184 0.19808 0.20040 0.20341 0.21059 0.21200 0.21993 0.22386 0.22596 0.22782 0.22942 0.23858 0.24070 0.24486 0.24951 0.25314 0.26240 0.26686 0.26963 0.27549 0.27829 0.28311 0.28672 0.29383 0.29904 0.30158 0.30492 0.30817 0.31672 0.31759 0.32280 0.32520 0.32763 0.33459 0.33914 0.34314 0.35049 0.35152 0.35452 0.35681 0.35967 0.36491 0.37363 0.37520 0.37682 0.38142 0.38283 0.39265 0.39584 0.40291 0.40747 0.41216 0.41737 0.42027 0.42522 0.42925 0.43135 0.44223 0.44478 0.44988 0.45022 0.45837 0.46506 0.47116 0.47489 0.47548 0.47738 0.49049 0.49480 0.49558 0.50230 0.50276 0.51035 0.51482 0.52307 0.53077 0.54818 0.55558 0.56729 0.57177 0.58141 0.58449 0.59785 0.60148 0.61125 0.61435 0.62734 0.62881 0.63424 0.64037 0.65540 0.66194 0.66948 0.67519 0.69486 0.71800 0.72682 0.73912 0.74860 0.76407 0.77268 0.80075 0.84139 0.85504 0.87096 0.88424 0.89052 0.89842 0.90987 0.91786 0.92172 0.92605 0.94112 0.95502 0.95937 0.96470 0.97940 0.98928 0.99816 1.00537 1.01216 1.01910 1.03587 1.04112 1.04833 1.05542 1.06158 1.06837 1.07395 1.08408 1.09440 1.10257 1.12540 1.13791 1.14215 1.15562 1.17338 1.17949 1.18080 1.18521 1.19682 1.21747 1.22258 1.23648 1.24944 1.25559 1.27837 1.28314 1.30009 1.31021 1.32994 1.33895 1.34992 1.37236 1.40628 1.42780 1.46161 1.48234 1.50389 1.53499 1.54017 1.61853 1.68286 1.83383 22.31320 22.39306 22.47832 22.54440 22.55838 22.56758 22.57857 22.58976 22.59166 22.60593 22.63988 22.65155 22.66766 22.68142 22.68747 22.68947 22.69219 22.69798 22.70000 22.70389 22.74455 22.74642 22.77985 22.80264 31.57743 41.58707 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 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 C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.480526 -0.092408 -0.085623 -0.087198 -0.429015 -0.476299 -0.416081 -0.458450 -0.385290 -0.400812 -0.379668 -0.111324 0.036888 -0.768688 0.373312 0.383473 -0.397829 -0.417538 -0.370934 -0.398713 -0.224871 -0.261812 -0.248655 -0.223584 -0.244426 -0.244126 0.197557 0.194913 0.194896 0.209086 0.208342 0.205386 0.198881 0.195768 0.202808 0.209573 0.194174 0.183335 0.169174 0.206326 0.211626 0.225300 0.194702 0.243134 0.185341 0.259731 0.343540 0.284897 0.238042 0.231144 0.273237 0.222730 0.225516 0.222697 0.224678 0.225094 0.228567 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 N C C C C C C C C C C C C C C C C C C C C C C C C -0.136986 -0.092408 0.111933 0.107715 -0.025033 -0.062571 -0.021433 -0.046069 -0.007781 -0.025312 0.057258 0.083378 0.036888 -0.080482 0.373312 0.383473 -0.112932 -0.179496 -0.139789 -0.125476 -0.002141 -0.036296 -0.025958 0.001094 -0.019332 -0.015559 0.00000 -2.03514137e-01 -2.95813390e-01 2.41672713e-01 2.75713926e+02 -1.24394638e+01 2.61040732e+02 -4.09249810e-01 -1.14077219e+01 2.30036217e+02 -8.7210 -5.1760 -0.0004 -0.0002 0.0003 3.5527 13.5378 27.6759 32.0045 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5627 27.6572 31.8871 37.4422 46.8211 52.1624 66.4200 80.3211 99.0401 146.2466 165.6386 186.7735 205.2080 213.2027 220.9502 250.9447 267.2475 282.6954 294.0536 301.9349 314.0364 320.7670 333.3281 351.4500 363.1983 377.1010 401.4272 407.7398 416.0039 432.2669 464.8085 483.2465 513.9646 527.4014 538.4474 615.8520 616.4317 621.0107 629.3898 672.6575 702.6982 711.1490 715.2638 746.2073 756.8123 761.3386 773.6541 780.0263 807.2370 839.4932 853.1770 858.9169 861.2556 866.6510 876.1564 886.7331 902.6873 921.5437 922.1660 928.6551 944.2256 963.7333 964.7505 974.1062 978.6608 979.4075 984.5653 989.5695 990.6567 998.2996 1000.5859 1006.2308 1028.1576 1029.9202 1055.4082 1073.0500 1081.4239 1083.2126 1085.3807 1107.7974 1114.2913 1117.6646 1129.3047 1144.7080 1147.9733 1162.4728 1170.4493 1171.2372 1173.3200 1189.1516 1192.5682 1195.4555 1202.5844 1211.1927 1230.9195 1241.2743 1248.5533 1271.6214 1284.7251 1301.6948 1303.5585 1309.3769 1312.0672 1317.1735 1319.5557 1324.1347 1325.2572 1329.0007 1341.5721 1348.0793 1353.9919 1364.3025 1367.2318 1375.6160 1377.9895 1380.7402 1391.7767 1431.6225 1435.0461 1454.4528 1458.7468 1463.7252 1468.7627 1469.8163 1471.7773 1477.8745 1480.1233 1481.0489 1488.7599 1494.1433 1587.7938 1590.8668 1607.8101 1611.7903 2818.5782 2830.3264 2908.4888 2957.4960 2963.4319 2967.5045 2967.7967 2979.0780 2984.5690 2984.7638 2995.1240 3002.1470 3013.7806 3016.9219 3024.8001 3034.5534 3040.7761 3053.4469 3060.7813 3094.1734 3118.7653 3120.6573 3127.2246 3128.8719 3140.1373 3142.1265 3152.6975 3157.9164 3164.6180 3179.7542 3564.0456 3.5285 3.9343 3.9812 3.9740 3.2072 2.5021 3.6462 4.0475 2.9145 3.7243 4.2488 3.2139 1.4238 2.2197 1.9823 3.9616 2.2597 3.6431 4.5047 1.3432 2.7615 2.3953 2.7378 2.9002 3.0888 1.9946 2.8420 2.8010 2.7650 3.8387 3.8963 3.6084 3.4017 3.2423 4.0914 6.4097 6.4133 4.6849 4.5466 4.6436 1.8293 1.7745 2.9792 3.5064 1.7819 1.4796 2.0987 2.3751 1.5990 3.3184 1.2607 2.4297 1.3262 3.0308 2.7725 2.1899 1.5477 1.7837 1.8028 1.6398 2.2024 2.1226 2.2157 2.1347 1.7218 1.7454 1.4312 5.6111 5.0132 1.3227 1.3400 2.2302 2.2202 2.1695 2.1323 1.7746 1.5943 2.3577 1.6025 2.4411 2.0263 1.9305 1.8151 1.9139 2.1251 1.1028 1.4196 1.0583 1.4812 1.1511 1.2393 2.0402 1.3373 1.2951 1.2434 1.2590 1.2066 1.4584 1.5053 1.4010 1.4854 1.4971 1.6193 1.5357 1.3687 1.3330 1.4959 1.4764 1.3739 1.3653 1.4206 1.3654 1.3666 1.6231 3.0622 7.8836 1.3518 2.2105 2.2482 1.0771 1.0740 1.0679 1.0747 1.0888 1.0866 2.1831 2.2096 1.0902 1.0875 1.0497 6.0838 6.2672 6.0629 6.0522 1.0717 1.0708 1.0684 1.0707 1.0772 1.0549 1.0477 1.0736 1.0664 1.0759 1.0743 1.0851 1.1005 1.0855 1.0990 1.0912 1.1026 1.1016 1.0919 1.1000 1.0846 1.0844 1.0881 1.0876 1.0939 1.0928 1.0951 1.0992 1.1006 1.0947 1.0652 0.0003 0.0018 0.0024 0.0033 0.0041 0.0040 0.0095 0.0154 0.0168 0.0469 0.0687 0.0661 0.0353 0.0594 0.0570 0.1470 0.0951 0.1715 0.2295 0.0721 0.1605 0.1452 0.1792 0.2111 0.2401 0.1671 0.2698 0.2744 0.2819 0.4226 0.4960 0.4965 0.5294 0.5313 0.6989 1.4323 1.4358 1.0645 1.0612 1.2379 0.5322 0.5287 0.8980 1.1504 0.6013 0.5053 0.7401 0.8514 0.6139 1.3779 0.5407 1.0561 0.5796 1.3412 1.2540 1.0145 0.7430 0.8925 0.9033 0.8332 1.1569 1.1615 1.2150 1.1934 0.9716 0.9864 0.8174 3.2374 2.8988 0.7767 0.7904 1.3304 1.3828 1.3559 1.3994 1.2039 1.0985 1.6299 1.1122 1.7651 1.4823 1.4208 1.3639 1.4776 1.6500 0.8780 1.1459 0.8554 1.2014 0.9590 1.0385 1.7178 1.1395 1.1194 1.1100 1.1429 1.1082 1.3895 1.4639 1.3986 1.4872 1.5123 1.6424 1.5698 1.4041 1.3771 1.5479 1.5364 1.4569 1.4618 1.5344 1.4974 1.5051 1.8097 3.4259 8.8552 1.5427 2.6693 2.7278 1.3424 1.3465 1.3480 1.3660 1.3858 1.3867 2.8094 2.8521 1.4090 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2.1500 1.7873 2.7632 14.5864 8.5008 3.3521 3.6287 7.7043 1.8928 1.8428 2.8801 13.5518 3.4709 2.1744 10.5748 3.0191 22.7254 1.3581 1.7885 4.0035 3.0435 16.7308 14.7243 26.3925 11.8388 24.5353 6.9816 4.2996 0.8515 0.8742 11.0277 3.7901 66.9851 122.9285 69.1896 0.1562 3.3027 9.8690 18.1441 121.8009 92.9014 17.1971 107.9360 69.8215 11.7280 30.2560 3.7879 28.2074 63.3981 103.2532 30.7610 23.0657 3.5731 3.0492 4.6900 5.7345 32.3783 34.5943 21.6363 29.7705 21.7036 6.6368 5.5110 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 0.05 -0.02 0.01 0.02 -0.04 0.05 0.14 0.02 0.00 -0.12 0.03 0.09 0.08 0.15 0.02 0.07 -0.03 0.07 -0.07 0.15 -0.01 -0.06 -0.04 0.02 0.13 -0.07 -0.02 -0.10 -0.05 0.00 0.00 -0.09 -0.01 0.00 -0.07 0.00 0.01 -0.03 0.01 0.00 -0.08 -0.01 0.00 0.01 -0.01 0.00 -0.02 0.04 0.02 0.04 -0.03 -0.01 -0.03 -0.08 -0.03 0.02 0.00 0.00 -0.01 0.03 0.00 0.08 -0.05 -0.02 -0.02 -0.08 -0.05 0.06 -0.02 -0.01 0.00 -0.03 -0.03 0.09 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