Gaussian 09 GINC-KIMIK2109 CBGUSER 000136010 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 360.32099999999974 0 1 AuxInfo=1/0/N:30,29,28,27,22,26,25,24,23,21,19,20,17,18,15,14,10,16,13,12,11,8,6,9,7,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3/rA:46C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s1;s3;s4;s2;s7;s8s11;s9;s5;s7;s13s14;s10s15;s9;s6;s10s18;s8;s19s21;s11;s12;s13;s16;s23;s24s27;s25;s26s29;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1159.inp" -scrdir="/scratch/" chk=000136010.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 000136010 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 12 12 12 12 12 12 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 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 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 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 29 29 30 2 3 7 4 10 6 8 5 9 6 14 19 11 15 12 21 13 18 17 20 12 23 24 16 25 16 31 17 32 26 33 20 34 22 35 36 22 37 38 27 39 28 40 29 41 30 42 28 43 44 30 45 46 1.4278 1.4127 1.4247 1.4227 1.4126 1.4295 1.429 1.4107 1.4345 1.4367 1.4157 1.4119 1.4322 1.4118 1.4334 1.4115 1.434 1.4071 1.3866 1.3896 1.4171 1.4251 1.4252 1.4058 1.4222 1.4 1.0882 1.3884 1.0862 1.4082 1.088 1.388 1.0863 1.3837 1.0857 1.0882 1.3833 1.0858 1.0859 1.393 1.0867 1.3933 1.0867 1.3974 1.0868 1.3907 1.0888 1.3763 1.0855 1.0856 1.3842 1.086 1.0854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 1 1 6 2 2 5 4 4 6 3 3 5 1 1 11 3 3 12 4 4 13 2 2 17 7 7 12 8 8 11 9 9 16 5 5 16 7 7 17 13 13 14 10 10 15 9 9 20 6 6 22 10 10 18 8 8 22 19 19 21 11 11 27 12 12 28 13 13 29 16 16 30 23 23 28 24 24 27 25 25 30 26 26 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 27 27 27 28 28 28 29 29 29 30 30 30 3 7 7 4 10 10 6 8 8 5 9 9 6 14 14 5 19 19 11 15 15 12 21 21 13 18 18 17 20 20 12 23 23 11 24 24 16 25 25 16 31 31 17 32 32 14 26 26 15 33 33 20 34 34 22 35 35 18 36 36 22 37 37 21 38 38 27 39 39 28 40 40 29 41 41 30 42 42 28 43 43 27 44 44 30 45 45 29 46 46 119.4139 120.4385 120.1475 121.7168 119.3977 118.8855 119.382 119.4891 121.1289 118.894 120.5349 120.5711 119.9393 116.8632 123.1975 120.6539 117.3961 121.9501 120.5446 117.2768 122.1786 120.6609 117.4648 121.8743 120.6801 117.6412 121.6787 120.2551 120.678 119.0668 119.5626 122.805 117.6323 119.5953 122.8901 117.5146 118.413 125.1095 116.4775 123.8654 119.9736 116.161 122.5122 121.9573 115.5305 119.6071 120.7148 119.6781 120.1195 121.2148 118.6657 121.9828 121.8008 116.2164 122.2529 122.1573 115.5898 120.2777 121.1041 118.6182 122.2224 122.1344 115.6432 119.535 120.2291 120.2359 123.1882 121.4657 115.3461 123.2276 121.4853 115.2871 122.4231 121.2525 116.3243 121.2552 120.4647 118.2801 119.2129 120.2561 120.531 119.2244 120.2518 120.5238 119.7996 119.9895 120.2109 119.3297 120.273 120.3973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 7 7 2 2 7 7 2 2 3 3 1 1 10 10 1 1 4 4 1 1 8 8 1 1 6 6 2 2 9 9 2 2 5 5 4 4 14 14 4 4 6 6 3 3 5 5 1 1 15 15 1 1 11 11 3 3 21 21 3 3 12 12 4 4 18 18 4 4 13 13 2 2 20 20 2 2 17 17 7 7 23 23 7 7 12 12 8 8 11 11 9 9 25 25 9 9 16 16 5 5 31 31 7 7 32 32 13 13 14 14 9 9 34 34 6 6 35 35 8 8 37 37 11 11 39 39 12 12 40 40 13 13 41 41 16 16 42 42 23 23 43 43 25 25 45 45 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 2 2 2 2 3 3 3 3 7 7 7 7 4 4 4 4 10 10 10 10 6 6 6 6 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 14 14 14 14 19 19 19 19 11 11 11 11 15 15 15 15 12 12 12 12 21 21 21 21 13 13 13 13 18 18 18 18 17 17 17 17 20 20 20 20 12 12 12 12 23 23 23 23 24 24 24 24 16 16 16 16 25 25 25 25 16 16 16 16 17 17 17 17 26 26 26 26 20 20 20 20 22 22 22 22 22 22 22 22 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 28 28 28 28 30 30 30 30 4 10 4 10 6 8 6 8 11 15 11 15 5 9 5 9 17 20 17 20 5 19 5 19 12 21 12 21 6 14 6 14 13 18 13 18 3 19 3 19 16 31 16 31 22 35 22 35 12 23 12 23 17 32 17 32 11 24 11 24 22 37 22 37 16 25 16 25 20 34 20 34 15 33 15 33 18 36 18 36 8 24 8 24 27 39 27 39 28 40 28 40 14 26 14 26 29 41 29 41 13 26 13 26 10 33 10 33 30 42 30 42 10 36 10 36 21 38 21 38 19 38 19 38 28 43 28 43 27 44 27 44 30 45 30 45 29 46 29 46 24 44 24 44 26 46 26 46 -0.0283 179.9814 179.9809 -0.0095 0.0 -179.9954 179.9909 -0.0045 -179.9769 0.0128 0.0324 -179.978 0.0281 -179.9719 -179.9815 0.0185 -0.0043 179.9957 -179.995 0.0051 0.0278 -179.9808 -179.9769 0.0145 -0.0232 179.9961 179.9815 0.0009 0.0 -179.9913 -180.0 0.0087 179.9629 -0.0227 -0.0371 179.9773 -0.0279 179.9811 179.9629 -0.0282 0.0257 179.9915 -179.9653 0.0004 -0.0156 179.9861 179.9757 -0.0225 -0.0323 179.968 179.9786 -0.0211 -0.0028 179.9957 179.9867 -0.0148 0.0231 -179.9683 -179.9971 0.0115 -0.0165 179.9998 -179.9969 0.0194 0.0316 -179.9291 -179.9834 0.0559 0.0036 -179.986 -179.9818 0.0287 0.0144 -179.9908 -179.9856 0.0091 -0.0242 179.9973 179.9758 -0.0027 0.0046 179.9964 -179.9957 -0.0039 179.9961 -0.012 -0.0036 179.9883 -179.9865 -0.003 0.022 -179.9946 0.0015 -179.9746 179.9656 -0.0105 179.9518 -0.026 -0.0095 -179.9873 -0.0312 179.9451 -179.9981 -0.0218 -0.0109 179.9942 179.9905 -0.0043 0.0137 -179.9989 -179.9624 0.025 0.0199 179.9989 -179.99 -0.011 0.0008 -179.995 179.9992 0.0033 0.0159 -179.9882 -179.9993 -0.0035 -0.0062 -179.9984 -179.9986 0.0092 -0.0322 179.9907 179.9834 0.0063 0.0269 -179.9918 -179.9942 -0.013 0.0038 179.9869 -179.9839 -0.0008 0.0233 -179.9996 -179.9845 -0.0074 -0.0235 179.9934 179.9953 0.0122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 22578 NPrTT= 118048 LenC2= 18931 LenP2D= 59645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 1.56D-05 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01682 0.01717 0.01739 0.01753 0.01760 0.01774 0.01778 0.01781 0.01794 0.01799 0.01808 0.01816 0.01823 0.01846 0.01876 0.01911 0.01928 0.01943 0.01962 0.01968 0.01969 0.01972 0.01988 0.01996 0.02049 0.02066 0.02084 0.02090 0.02096 0.02114 0.02126 0.02175 0.02183 0.02201 0.02214 0.02217 0.02237 0.02248 0.02254 0.02258 0.02258 0.02307 0.02317 0.12923 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16012 0.16015 0.16278 0.21996 0.22000 0.22145 0.22471 0.22525 0.22616 0.22892 0.23496 0.23627 0.24223 0.24483 0.24524 0.24603 0.24775 0.24988 0.25000 0.25000 0.25009 0.25013 0.25466 0.30637 0.32759 0.34941 0.35009 0.35032 0.35054 0.35163 0.35187 0.35199 0.35222 0.35247 0.35287 0.35303 0.35303 0.35310 0.35332 0.35343 0.35402 0.35911 0.36478 0.36742 0.37863 0.39034 0.39285 0.39368 0.39995 0.40105 0.40230 0.40453 0.40630 0.40953 0.41416 0.41877 0.42117 0.42594 0.42868 0.43119 0.43751 0.43883 0.44134 0.44862 0.45327 0.45410 0.45972 0.46167 0.46201 0.46359 0.46668 0.47259 0.47503 0.48020 0.48289 0.50580 RFO step: Lambda=-2.90399829D-06. 1 2 0.00061662 0.00000026 0.00000018 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 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0.00003 0.00009 0.00012 0.00003 0.00006 0.00001 0.00000 0.00007 0.00005 -0.00004 -0.00012 0.00002 -0.00006 0.00001 0.00002 -0.00005 -0.00004 -0.00004 -0.00010 0.00001 -0.00005 -0.00001 -0.00003 -0.00006 -0.00008 -0.00003 -0.00001 -0.00003 -0.00001 0.00005 0.00004 0.00005 0.00004 -0.00002 0.00005 -0.00005 0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00005 -0.00006 -0.00003 -0.00001 -0.00001 0.00005 0.00005 0.00003 -0.00002 -0.00003 -0.00008 0.00004 0.00004 -0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00004 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00006 0.00003 0.00003 0.00000 -0.00001 -0.00002 0.00003 0.00003 -0.00003 0.00002 -0.00004 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00005 0.00000 0.00005 0.00000 2.73390 2.75386 2.70591 2.73073 2.71667 2.72406 2.72399 2.74651 2.71981 2.79311 2.64587 2.67798 2.77735 2.70837 2.78201 2.68466 2.75020 2.72013 2.69812 2.71104 2.71393 2.70035 2.69786 2.72886 2.70665 2.69862 2.06718 2.62545 2.06402 2.71085 2.07099 2.61622 2.06549 2.65868 2.06455 2.07109 2.65366 2.06430 2.06940 2.64677 2.06476 2.64744 2.06527 2.64384 2.06691 2.63655 2.07203 2.68224 2.06979 2.06974 2.69971 2.07024 2.06972 2.08754 2.09524 2.10041 2.11645 2.08478 2.08195 2.09339 2.09263 2.09717 2.08709 2.09745 2.09864 2.08319 2.06959 2.13041 2.09871 2.07091 2.11357 2.09704 2.07226 2.11389 2.09367 2.07217 2.11735 2.09750 2.07092 2.11477 2.08412 2.08662 2.11244 2.09122 2.12195 2.07001 2.09140 2.12154 2.07024 2.06836 2.15597 2.05885 2.14179 2.10392 2.03747 2.12201 2.09352 2.06766 2.09048 2.08920 2.10350 2.10797 2.07487 2.10034 2.11890 2.08924 2.07504 2.11509 2.10158 2.06652 2.11052 2.07061 2.10205 2.11200 2.10293 2.06826 2.09905 2.09129 2.09285 2.12507 2.09533 2.06278 2.12555 2.09486 2.06277 2.11794 2.09707 2.06817 2.11094 2.07084 2.10141 2.08774 2.09609 2.09936 2.08775 2.09575 2.09969 2.10215 2.09178 2.08926 2.08729 2.10279 2.09311 -0.00012 3.14149 3.14153 -0.00005 0.00001 -3.14150 3.14155 0.00003 -3.14154 0.00009 0.00011 -3.14145 0.00006 -3.14153 -3.14154 0.00006 -0.00002 3.14159 3.14159 0.00000 0.00014 -3.14142 -3.14153 0.00010 -0.00016 3.14142 3.14151 -0.00010 0.00009 -3.14152 -3.14151 0.00007 3.14154 -0.00008 -0.00005 3.14152 -0.00019 3.14137 3.14142 -0.00021 -0.00004 3.14155 3.14153 -0.00006 -0.00003 3.14151 -3.14159 -0.00004 -0.00014 3.14144 3.14143 -0.00018 -0.00006 3.14150 3.14156 -0.00007 0.00014 -3.14145 -3.14144 0.00016 0.00004 -3.14152 -3.14157 0.00006 0.00001 -3.14158 -3.14156 0.00004 0.00004 -3.14153 -3.14157 0.00004 0.00004 -3.14154 -3.14156 0.00004 -0.00004 3.14155 3.14156 -0.00003 0.00001 -3.14159 -3.14157 0.00002 3.14159 -0.00003 -0.00002 3.14154 3.14157 0.00002 -0.00001 -3.14156 0.00002 -3.14158 -3.14158 0.00000 3.14159 0.00000 0.00000 -3.14158 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14158 -3.14156 0.00002 -0.00001 3.14159 3.14158 -0.00001 0.00001 -3.14158 3.14159 0.00000 -0.00003 3.14155 -3.14158 0.00000 0.00002 -3.14155 3.14158 0.00000 0.00001 3.14158 -3.14155 0.00002 0.00000 -3.14158 3.14155 -0.00002 -0.00001 -3.14159 3.14158 0.00000 0.00000 -3.14158 3.14159 0.00001 0.00000 3.14158 -3.14157 0.00000 0.00000 3.14159 3.14159 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000434 0.000075 0.003424 0.000617 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.729872e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 29 29 30 2 3 7 4 10 6 8 5 9 6 14 19 11 15 12 21 13 18 17 20 12 23 24 16 25 16 31 17 32 26 33 20 34 22 35 36 22 37 38 27 39 28 40 29 41 30 42 28 43 44 30 45 46 1.4468 1.4574 1.4323 1.4451 1.4382 1.4419 1.4417 1.4536 1.4395 1.4778 1.4001 1.4171 1.4694 1.433 1.4722 1.4208 1.4554 1.4391 1.4279 1.4345 1.4366 1.4287 1.4274 1.4446 1.4321 1.428 1.094 1.3894 1.0924 1.4345 1.096 1.3847 1.0931 1.407 1.0926 1.096 1.4044 1.0924 1.0952 1.4008 1.0928 1.4012 1.093 1.3993 1.0939 1.3954 1.0965 1.4195 1.0954 1.0953 1.4286 1.0956 1.0953 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 2 2 3 1 1 4 1 1 6 2 2 5 4 4 6 3 3 5 1 1 11 3 3 12 4 4 13 2 2 17 7 7 12 8 8 11 9 9 16 5 5 16 7 7 17 13 13 14 10 10 15 9 9 20 6 6 22 10 10 18 8 8 22 19 19 21 11 11 27 12 12 28 13 13 29 16 16 30 23 23 28 24 24 27 25 25 30 26 26 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 27 27 27 28 28 28 29 29 29 30 30 30 3 7 7 4 10 10 6 8 8 5 9 9 6 14 14 5 19 19 11 15 15 12 21 21 13 18 18 17 20 20 12 23 23 11 24 24 16 25 25 16 31 31 17 32 32 14 26 26 15 33 33 20 34 34 22 35 35 18 36 36 22 37 37 21 38 38 27 39 39 28 40 40 29 41 41 30 42 42 28 43 43 27 44 44 30 45 45 29 46 46 119.6416 120.0276 120.3307 121.2259 119.4699 119.3042 119.9324 119.9085 120.159 119.5928 120.1637 120.2435 119.3823 118.5904 122.0273 120.225 118.6534 121.1215 120.1554 118.7371 121.1075 119.9568 118.7158 121.3274 120.1637 118.6561 121.1802 119.3809 119.5217 121.0974 119.8285 121.549 118.6224 119.82 121.5817 118.5983 118.5202 123.4939 117.9858 122.7174 120.507 116.7755 121.5957 119.9439 118.4604 119.7648 119.6763 120.5589 120.7887 118.9062 120.3051 121.4178 119.7189 118.8633 121.1811 120.4044 118.4145 120.9365 118.675 120.3885 121.0108 120.4754 118.5138 120.2798 119.8127 119.9074 121.7517 120.0308 118.2175 121.79 120.0167 118.1933 121.3417 120.1524 118.5059 120.9524 118.6646 120.383 119.6141 120.0611 120.3248 119.6235 120.0365 120.34 120.4434 119.8023 119.7542 119.6003 120.43 119.9698 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 3 3 7 7 2 2 7 7 2 2 3 3 1 1 10 10 1 1 4 4 1 1 8 8 1 1 6 6 2 2 9 9 2 2 5 5 4 4 14 14 4 4 6 6 3 3 5 5 1 1 15 15 1 1 11 11 3 3 21 21 3 3 12 12 4 4 18 18 4 4 13 13 2 2 20 20 2 2 17 17 7 7 23 23 7 7 12 12 8 8 11 11 9 9 25 25 9 9 16 16 5 5 31 31 7 7 32 32 13 13 14 14 9 9 34 34 6 6 35 35 8 8 37 37 11 11 39 39 12 12 40 40 13 13 41 41 16 16 42 42 23 23 43 43 25 25 45 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 2 2 2 2 3 3 3 3 7 7 7 7 4 4 4 4 10 10 10 10 6 6 6 6 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 14 14 14 14 19 19 19 19 11 11 11 11 15 15 15 15 12 12 12 12 21 21 21 21 13 13 13 13 18 18 18 18 17 17 17 17 20 20 20 20 12 12 12 12 23 23 23 23 24 24 24 24 16 16 16 16 25 25 25 25 16 16 16 16 17 17 17 17 26 26 26 26 20 20 20 20 22 22 22 22 22 22 22 22 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 28 28 28 28 30 30 30 4 10 4 10 6 8 6 8 11 15 11 15 5 9 5 9 17 20 17 20 5 19 5 19 12 21 12 21 6 14 6 14 13 18 13 18 3 19 3 19 16 31 16 31 22 35 22 35 12 23 12 23 17 32 17 32 11 24 11 24 22 37 22 37 16 25 16 25 20 34 20 34 15 33 15 33 18 36 18 36 8 24 8 24 27 39 27 39 28 40 28 40 14 26 14 26 29 41 29 41 13 26 13 26 10 33 10 33 30 42 30 42 10 36 10 36 21 38 21 38 19 38 19 38 28 43 28 43 27 44 27 44 30 45 30 45 29 46 29 46 24 44 24 44 26 46 26 -0.0102 179.9933 179.9937 -0.0028 0.0024 -179.9951 179.9984 0.0009 -179.9927 0.0059 0.0113 -179.9902 0.0063 -179.9922 -179.9972 0.0044 -0.0022 179.998 180.0012 0.0014 0.009 -179.99 -179.9934 0.0075 -0.0117 179.9907 179.9908 -0.0069 0.0052 -179.9929 -179.9964 0.0056 179.9918 -0.0067 -0.0066 179.9949 -0.0128 179.9862 179.9851 -0.0159 -0.0011 179.9953 180.001 -0.0026 -0.0031 179.9949 -180.0021 -0.0041 -0.0127 179.9845 179.9888 -0.014 -0.0041 179.9947 179.9944 -0.0067 0.0102 -179.9848 -179.9922 0.0129 0.0017 -179.9969 -179.996 0.0054 0.003 -179.9932 -179.9985 0.0052 0.0032 -179.9949 -179.9953 0.0066 0.004 -179.9966 -179.9962 0.0032 -0.005 179.9957 179.9952 -0.0041 0.0019 -180.003 -179.9954 -0.0003 180.0011 -0.001 -0.0017 179.9962 179.9978 -0.0017 0.0027 -179.9967 0.0015 -179.9991 -180.002 -0.0027 179.9983 0.0013 0.002 -179.995 -0.0025 -180.0019 -179.999 0.0016 -0.0009 179.9998 -179.9998 0.0009 0.0008 180.0005 180.0002 -0.0001 0.0026 -179.9981 180.0008 0.0001 -0.0021 179.9979 -180.0001 -0.0001 0.0028 -179.9972 180.0014 0.0014 0.0012 179.9996 -179.9967 0.0017 -0.0033 -180.0008 179.9962 -0.0013 0.0005 -179.9988 179.9976 -0.0018 0.0018 -180.0002 180.0021 0.0001 0.0013 179.9988 -179.9972 0.0004 -0.0024 179.9995 179.9969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.32099999999974 AuxInfo=1/0/N:30,29,28,27,22,26,25,24,23,21,19,20,17,18,15,14,10,16,13,12,11,8,6,9,7,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3/rA:46C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s1;s3;s4;s2;s7;s8s11;s9;s5;s7;s13s14;s10s15;s9;s6;s10s18;s8;s19s21;s11;s12;s13;s16;s23;s24s27;s25;s26s29;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.427824 0.000000 1.412666 2.452653 0.000000 2.489727 1.422728 2.869637 0.000000 2.855094 2.440072 2.490349 1.410735 0.000000 2.453679 2.815236 1.429472 2.465263 1.436736 0.000000 1.424653 2.475758 2.459022 3.787112 4.279638 3.760896 0.000000 2.454604 3.758411 1.428993 4.298613 3.802881 2.489462 2.831625 0.000000 3.798157 2.481092 4.304061 1.434513 2.471144 3.783607 4.956516 5.732997 0.000000 2.452434 1.412647 3.739312 2.441608 3.725183 4.227883 2.842999 4.907037 2.833946 0.000000 2.480872 3.787390 2.862015 4.970516 5.167456 4.291447 1.432202 2.463585 6.248108 4.275198 0.000000 2.855380 4.283204 2.487150 5.174596 4.977430 3.799907 2.462108 1.433436 6.572224 5.126642 1.417082 0.000000 4.982327 3.793648 5.193786 2.492671 2.883772 4.320498 6.248942 6.593677 1.433997 4.267938 7.462962 7.610107 0.000000 4.269914 3.713313 3.804818 2.408151 1.415680 2.509114 5.694109 4.997998 2.780168 4.849589 6.562709 6.272627 2.425069 0.000000 2.422024 2.795106 3.723848 4.217387 5.073224 4.875063 1.411763 4.242396 5.077165 2.404641 2.489554 3.769038 6.482703 6.439637 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0.000000 1.432342 2.493754 2.506741 3.822767 4.345320 3.819753 0.000000 2.509533 3.827300 1.441728 4.358574 3.851846 2.499309 2.899574 0.000000 3.830974 2.500178 4.356335 1.439502 2.508539 3.852060 4.993778 5.798023 0.000000 2.491744 1.438166 3.822313 2.488164 3.815655 4.330542 2.871109 5.001257 2.872308 0.000000 2.515027 3.839844 2.906475 5.034763 5.248107 4.348390 1.469412 2.516842 6.316854 4.340501 0.000000 2.903534 4.350317 2.522997 5.246744 5.054315 3.844336 2.514564 1.472159 6.649320 5.210837 1.436609 0.000000 5.028839 3.831527 5.246464 2.509110 2.902907 4.380577 6.302296 6.657595 1.455370 4.327672 7.543819 7.694438 0.000000 4.312847 3.772253 3.820858 2.453785 1.400140 2.517689 5.744966 5.016428 2.848662 4.941948 6.623261 6.324071 2.484785 0.000000 2.465502 2.845306 3.806041 4.290145 5.180420 4.975372 1.432979 4.332296 5.150269 2.449582 2.527515 3.829939 6.575324 6.538528 0.000000 5.206678 4.313572 5.013516 2.868531 2.482110 3.841797 6.602327 6.310161 2.492509 5.177816 7.658342 7.536234 1.444587 1.427990 7.158644 0.000000 2.850515 2.474298 4.307866 3.790988 4.979416 5.178675 2.463790 5.181402 4.300189 1.427883 3.806354 4.978312 5.755555 6.217393 1.389438 6.571304 0.000000 4.302278 2.855754 5.196411 2.475868 3.812147 5.006134 5.153972 6.601611 1.439073 2.453071 6.593850 7.205618 2.521446 4.287224 4.902539 3.821707 3.758541 0.000000 3.794378 4.309312 2.459049 3.833419 2.521254 1.417103 4.965786 2.845762 5.028918 5.747397 5.181216 4.317911 5.264403 2.952848 6.235715 4.380628 6.556922 6.291643 0.000000 3.801421 2.481816 4.992325 2.852350 4.305905 5.193745 4.305639 6.281894 2.462864 1.434535 5.775035 6.612509 3.792475 5.124961 3.763058 4.955333 2.492521 1.384678 6.583792 0.000000 3.798002 4.973298 2.462813 5.197055 4.326542 2.848775 4.320023 1.420758 6.606372 6.259709 3.822136 2.522052 7.229290 5.205613 5.752467 6.607149 6.562895 7.595858 2.438106 7.455109 0.000000 4.294989 5.166324 2.837635 4.990797 3.815649 2.460143 5.167940 2.459003 6.289135 6.569646 4.975827 3.811000 6.639598 4.359783 6.560437 5.787592 7.145501 7.465922 1.406964 7.583577 1.404362 0.000000 3.828188 5.022873 4.334990 6.321618 6.647961 5.776899 2.529280 3.814154 7.523002 5.227398 1.428705 2.464036 8.818202 8.032479 2.957307 9.025530 4.346731 7.619374 6.571811 6.631030 4.985961 6.246783 0.000000 4.330704 5.777458 3.836477 6.648595 6.347024 5.029932 3.810235 2.531001 8.061943 6.598577 2.462650 1.427450 9.067713 7.546107 4.990110 8.821620 6.243499 8.632415 5.212448 8.012983 2.958427 4.362778 2.804281 0.000000 6.338841 5.042990 6.658548 3.842230 4.333405 5.811160 7.536744 8.078348 2.543469 5.253280 8.842988 9.077749 1.432068 3.775513 7.637456 2.465600 6.651836 2.990937 6.651333 4.375583 8.659916 8.039675 10.065770 10.464820 0.000000 6.604632 5.747940 6.287945 4.302948 3.783600 5.002557 8.013222 7.501788 3.807468 6.582807 9.021730 8.802106 2.489275 2.485925 8.593087 1.434480 7.987580 5.009792 5.242560 6.246597 7.614754 6.617958 10.406698 10.031879 2.826860 0.000000 4.986800 6.284550 5.196779 7.506522 7.656072 6.607023 3.818683 4.327044 8.775660 6.599539 2.471777 2.854890 10.015544 9.002874 4.358059 10.099098 5.747467 8.962050 7.172764 8.013589 5.211471 6.583363 1.400773 2.438133 11.308398 11.439606 0.000000 5.190747 6.604657 4.994485 7.648237 7.525747 6.290255 4.323531 3.821270 9.014715 7.194623 2.854123 2.471489 10.127766 8.787358 5.212523 10.007558 6.572787 9.415586 6.583357 8.629158 4.359601 5.763956 2.437668 1.401178 11.490377 11.268926 1.419482 0.000000 7.496266 6.283103 7.630954 4.976661 5.161646 6.605353 8.764900 9.005501 3.818599 6.613840 10.011276 10.117504 2.468458 4.266886 8.963150 2.838899 8.024100 4.389890 7.219286 5.774429 9.417988 8.626232 11.284584 11.467091 1.399256 2.440799 12.483052 12.567045 0.000000 7.616108 6.586764 7.475230 5.168979 4.943861 6.266995 8.980487 8.754456 4.322575 7.194403 10.096020 9.998168 2.867998 3.764489 9.394556 2.462529 8.622131 5.242191 6.611643 6.591129 8.954503 7.997039 11.444136 11.274245 2.454489 1.395434 12.547616 12.469608 1.428596 0.000000 4.973271 4.670417 4.188778 3.457095 2.170785 2.756706 6.389900 5.162690 3.942053 5.928748 7.087125 6.573726 3.454684 1.093975 7.328458 2.154867 7.142796 5.380871 2.624070 6.199418 5.047706 3.968818 8.514994 7.668063 4.619437 2.662729 9.362045 8.983954 4.857372 4.054424 0.000000 3.458831 3.937561 4.694273 5.382231 6.251609 5.954299 2.193064 4.981308 6.209118 3.428928 2.755090 4.183018 7.644584 7.619176 1.092408 8.250635 2.137883 5.858627 7.151477 4.628836 6.388572 7.336839 2.613352 5.114941 8.668976 9.685106 3.947889 5.037035 10.010772 10.475138 8.386857 0.000000 3.946490 3.462443 5.403838 4.665335 5.947621 6.247000 3.456656 6.251470 4.925440 2.180120 4.687010 5.950824 6.358698 7.118162 2.160676 7.324963 1.095978 4.091850 7.635793 2.711953 7.643214 8.241471 4.987291 7.148925 7.077819 8.708958 6.366289 7.335478 8.474293 9.214113 8.088703 2.463101 0.000000 5.395216 3.948820 6.267284 3.468606 4.699472 5.986898 6.215114 7.681654 2.196728 3.436294 7.665060 8.298396 2.750433 4.939386 5.863133 4.183771 4.629449 1.093142 7.214971 2.138606 8.643121 8.443070 8.652028 9.725024 2.651638 5.150421 10.009033 10.495875 3.996276 5.085546 6.012050 6.762981 4.772440 0.000000 4.688346 4.963506 3.457965 4.196020 2.752857 2.183869 5.947393 3.937998 5.171411 6.384158 6.253361 5.410148 5.098058 2.624313 7.153081 3.979565 7.337268 6.540988 1.092630 7.040560 3.415919 2.153235 7.652891 6.273451 6.395887 4.582323 8.265038 7.654257 6.762217 5.976856 1.927316 8.112536 8.390157 7.361237 0.000000 4.672506 3.467228 5.958092 3.948316 5.401869 6.259082 4.928142 7.180849 3.457791 2.183577 6.374621 7.359230 4.677163 6.196733 4.095217 5.934105 2.710544 2.157309 7.658411 1.096011 8.413998 8.620053 7.049224 8.722058 5.024456 7.163251 8.449495 9.205945 6.409569 7.369626 7.277665 4.769460 2.467246 2.466819 8.134396 0.000000 4.691768 5.956559 3.461454 6.268698 5.418545 3.940825 4.978073 2.187757 7.686092 7.181399 4.185588 2.758382 8.321402 6.267291 6.397394 7.678014 7.344509 8.641928 3.416877 8.432056 1.092429 2.151829 5.122315 2.624286 9.751786 8.646123 5.047756 3.960352 10.497230 9.999949 6.040735 6.897369 8.399812 9.699369 4.297663 9.356123 0.000000 5.390152 6.233834 3.932798 5.960924 4.690419 3.447731 6.237222 3.448352 7.196073 7.647227 5.947522 4.689490 7.399883 4.999845 7.640158 6.403619 8.240662 8.433293 2.170498 8.624540 2.169175 1.095165 7.152262 5.002423 8.760608 7.051140 7.346794 6.383482 9.215646 8.446313 4.398635 8.391460 9.336630 9.376738 2.471392 9.673555 2.471928 0.000000 4.185154 5.155450 4.983685 6.549974 7.093044 6.406390 2.761455 4.702280 7.614488 5.052956 2.190435 3.459345 8.985921 8.492973 2.616427 9.359597 3.940324 7.503002 7.345232 6.377810 5.960583 7.160152 1.092759 3.896808 10.144953 10.773755 2.145643 3.418365 11.427153 11.718647 9.083242 1.908464 4.371565 8.478149 8.403763 6.633408 6.174244 8.111318 0.000000 4.981697 6.409980 4.194839 7.103449 6.585201 5.166133 4.698814 2.762391 8.540366 7.375094 3.458244 2.189312 9.418191 7.659190 5.966114 9.007927 7.160456 9.252046 5.045866 8.757493 2.622122 3.963820 3.896989 1.092954 10.840391 10.122327 3.418767 2.145900 11.746798 11.422752 7.624531 6.167887 8.111285 10.342954 6.037792 9.536934 1.922382 4.394263 4.989329 0.000000 6.600654 5.207932 7.135019 4.225745 5.004743 6.463858 7.664256 8.575274 2.797509 5.113281 9.047328 9.444639 2.195680 4.672800 7.558755 3.465176 6.434686 2.676830 7.439841 4.001184 9.293572 8.798261 10.178286 10.859071 1.093852 3.920324 11.479794 11.791398 2.148340 3.435916 5.594941 8.532606 6.697639 1.973524 7.292035 4.440318 10.383906 9.587188 10.139659 11.327476 0.000000 7.007359 6.337782 6.467257 4.917344 4.098163 5.080668 8.438153 7.543900 4.674389 7.322187 9.312141 8.924780 3.474970 2.699772 9.163757 2.183830 8.690946 5.966623 5.016405 7.136965 7.450240 6.313784 10.726668 10.062424 3.923332 1.096522 11.663937 11.360430 3.440981 2.167350 2.409519 10.253257 9.485777 6.192637 4.180590 8.101204 8.423893 6.586684 11.190604 10.033862 5.016844 0.000000 5.956016 7.188418 6.264103 8.467014 8.694948 7.683998 4.695794 5.422384 9.688527 7.356526 3.460519 3.950238 10.970583 10.054990 4.993721 11.118336 6.361667 9.770960 8.268083 8.737175 6.283267 7.664003 2.167753 3.432744 12.230489 12.475283 1.095357 2.187423 13.438629 13.556088 10.440517 4.374649 6.837750 10.790911 9.360381 9.069444 6.057000 8.402212 2.466185 4.322518 12.343874 12.727146 0.000000 6.258295 7.682008 5.963992 8.689632 8.489954 7.195309 5.418846 4.697666 10.071371 8.289947 3.949447 3.459782 11.152267 9.709680 6.283924 10.969929 7.652623 10.502390 7.343854 9.724481 4.997055 6.382210 3.432367 2.167838 12.528526 12.195596 2.187569 1.095337 13.577070 13.427255 9.831538 6.045649 8.389466 11.584644 8.385302 10.296471 4.388239 6.860071 4.322343 2.465861 12.855774 12.228752 2.525817 0.000000 8.470032 7.201031 8.678873 5.955566 6.233912 7.686836 9.694119 10.067229 4.704315 7.389520 10.981701 11.147783 3.457509 5.362496 9.792679 3.934511 8.769302 5.039349 8.314833 6.408046 10.506981 9.721767 12.222105 12.511236 2.163829 3.430613 13.451169 13.585145 1.095612 2.189703 5.934227 10.814554 9.118987 4.438669 7.846686 6.904927 11.587968 10.304657 12.308549 12.815806 2.465848 4.344280 14.384743 14.606918 0.000000 8.654791 7.663080 8.434697 6.236294 5.912855 7.168116 10.034298 9.666966 5.417904 8.289668 11.115811 10.954355 3.963280 4.650548 10.479884 3.457516 9.717360 6.313483 7.368194 7.671694 9.764392 8.719910 12.479103 12.196279 3.442792 2.166859 13.554743 13.423893 2.191802 1.095332 4.752130 11.562513 10.305566 6.094210 6.626158 8.425530 10.782625 9.065999 12.780909 12.286427 4.331280 2.504801 14.575852 14.358615 2.519494 0.000000 0.3598852 0.1058972 0.0818211 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= 313 314 315 315 315 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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= 22578 NPrTT= 118048 LenC2= 18867 LenP2D= 59181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 2.04D-05 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 313 313 314 314 314 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1150.99127538077 -1151.11038269890 -0.119107318134 -1151.28108975471 -0.170707055812 -1151.28699591303 -0.005906158317 -1151.32017479441 -0.033178881380 -1151.32048672708 -0.000311932675 -1151.32060356826 -0.000116841177 -1151.32063239064 -0.000028822383 -1151.32063332431 -0.000000933661 -1151.32063367232 -0.000000348015 -1151.32055456937 0.000079102956 -1151.32055528098 -0.000000711618 -1151.32055524659 0.000000034398 -1151.32055528641 -0.000000039829 -1151.32055528820 -0.000000001782 -1151.32055528822 -0.000000000027 -1151.32055528830 -0.000000000079 -1151.32055528835 -0.000000000046 -1151.32055529 18 1.147177848596e+03 -7.759967538631e+03 2.918076143479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1546673095. IVT= 353962 IEndB= 353962 NGot= 2818572288 MDV= 1290362046 LenX= 1290362046 LenY= 1290251381 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= 55278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.21263932e-03 -1.72460437e-02 -9.42533863e-04 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 6 6 6 6 6 6 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 0.002891121 0.016321612 0.000017493 0.000720223 -0.001029480 -0.000009671 0.000868361 -0.014802729 0.000004244 -0.005372666 0.015255138 0.000014204 -0.033600290 -0.020982541 0.000006372 0.014219334 -0.018440266 0.000000303 -0.014599908 0.006455185 -0.000017457 -0.012004281 -0.018198185 -0.000021219 0.005729210 -0.004322927 -0.000007262 0.001494879 -0.001506701 0.000014702 0.020111099 0.002799874 0.000006464 0.021597441 -0.000321956 -0.000032782 -0.012405810 0.016202292 -0.000033344 0.030086782 -0.010848711 0.000001709 0.001639990 0.018957336 0.000007665 0.004810892 -0.013364942 0.000004328 0.033817893 0.007709948 -0.000008903 0.000894303 0.025437437 0.000023536 -0.018190441 -0.001434696 0.000007510 -0.037801668 0.004846224 -0.000019365 0.017578978 -0.003259841 0.000018194 0.001320005 -0.005605417 -0.000001931 -0.000831894 0.011398480 -0.000012945 -0.000374224 -0.010977179 0.000044010 -0.005673578 0.011422014 -0.000019220 -0.017927944 -0.011848058 -0.000006928 -0.002097844 0.027257397 0.000019989 0.000768670 -0.027171552 -0.000032867 0.002258894 0.028718918 0.000044394 0.002072083 -0.029575685 -0.000011258 0.001631371 -0.004559569 0.000004513 0.007640905 -0.001189476 -0.000000594 -0.003121783 0.004618856 -0.000000077 -0.007271365 -0.001338484 -0.000003898 -0.008246494 0.001383490 0.000001525 0.002952916 0.004746303 0.000007136 0.007976472 0.002163704 -0.000008212 0.000235548 -0.005752042 0.000003192 -0.005359881 0.005292768 0.000004620 -0.004800783 -0.005858427 0.000003301 0.002889345 0.006200521 0.000003546 0.003988297 -0.004823098 0.000007992 0.004665682 0.004924287 -0.000005510 0.005051298 -0.004411283 -0.000001016 -0.005040925 0.003944547 -0.000013176 -0.005190218 -0.004433087 -0.000003304 0.037801668 0.010545848 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1151.34395599488 -1151.34398687152 -0.000030876640 -1151.34398284411 0.000004027409 -1151.34398867574 -0.000005831629 -1151.34398886827 -0.000000192524 -1151.34398890030 -0.000000032037 -1151.34398890434 -0.000000004041 -1151.34398890477 -0.000000000422 -1151.34398890477 -0.000000000003 -1151.34398890487 -0.000000000105 -1151.34398890 10 1.145368830916e+03 -7.694484135982e+03 2.886367270863e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1546673095. IVT= 353962 IEndB= 353962 NGot= 2818572288 MDV= 1290362046 LenX= 1290362046 LenY= 1290251381 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= 55278 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 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22.783928 22.794235 22.806203 22.808138 22.822678 22.828428 22.849428 15.953044 15.952506 15.953427 15.951822 15.952304 15.952621 15.952197 15.952764 15.952318 15.953059 15.951879 15.952836 15.952514 15.952451 15.955169 15.954585 15.955129 15.954523 15.955274 15.952916 15.954107 15.952930 15.953564 15.954125 15.953271 15.953386 15.954059 15.953463 15.953303 15.951790 1.460121 1.474316 1.491905 1.492548 1.513275 1.531481 1.553685 1.562943 1.592663 1.600189 1.642832 1.678400 1.678246 1.677403 1.685969 1.443974 1.481129 1.507254 1.542022 1.522210 1.469904 1.515580 1.566270 1.550222 1.139877 1.348438 1.179985 1.475553 1.237029 1.276809 1.346379 1.296579 1.414869 1.334547 1.387790 1.429183 1.349930 1.398497 1.340627 0.873235 1.371181 1.488820 1.488147 1.397905 0.911713 1.363408 1.385835 0.947844 1.444644 0.955276 1.426436 1.511562 1.412599 1.529051 1.007686 1.481938 1.030144 1.671126 1.608539 1.074056 1.098899 1.111234 1.148911 1.182278 1.208127 1.227117 1.252218 1.286517 1.398465 1.433122 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57.398868 57.399886 57.396002 57.401788 57.402036 57.392722 57.391534 57.390866 57.397187 57.389005 57.387753 57.376071 1.145368830916D+03 PT3820.200S 2017-07-10T23:16:17.000+02:00 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 C C C C C C 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 -0.100640 -0.055934 -0.159763 -0.110971 0.468099 0.269782 0.267483 0.320071 0.357804 0.541377 0.278263 0.248677 0.203935 -0.948539 -0.471571 0.638590 -0.553178 -0.496474 -0.418913 -0.538630 -0.453681 -0.327093 -0.406669 -0.405631 -0.377413 -0.511514 -0.277531 -0.277842 -0.259919 -0.257983 0.234981 0.235151 0.247310 0.230948 0.239637 0.245608 0.237572 0.241176 0.235803 0.234585 0.228140 0.253099 0.238816 0.238818 0.235469 0.238696 0.00000 -9.92223 -9.92211 -9.92207 -9.92196 -9.92172 -9.92124 -9.92121 -9.91925 -9.91820 -9.91031 -9.90978 -9.90975 -9.90975 -9.90948 -9.90922 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.17429 0.81364 0.74417 0.49804 0.92036 0.91583 0.77966 -0.05974 -0.01675 0.22130 1.17429 0.81363 0.74411 0.50972 0.91728 0.92069 0.77997 0.02524 -0.01515 0.22264 1.17430 0.81364 0.74363 0.52131 0.91958 0.91461 0.77938 -0.01822 0.02841 0.21876 1.17430 0.81364 0.74428 0.50881 0.91924 0.91572 0.77924 -0.09129 0.04615 0.21883 1.17431 0.81367 0.74711 0.46327 0.92268 0.91609 0.77558 -0.10956 -0.41175 0.21742 1.17432 0.81371 0.74773 0.48104 0.90841 0.92549 0.77497 -0.08926 -0.10721 0.21960 1.17432 0.81372 0.74766 0.48135 0.91353 0.92063 0.77637 -0.14168 -0.12875 0.21980 1.17432 0.81372 0.74884 0.47140 0.91168 0.92423 0.77373 -0.18272 -0.11726 0.22010 1.17432 0.81372 0.74831 0.47894 0.91532 0.91928 0.77562 -0.20149 -0.13233 0.22068 1.17432 0.81377 0.75423 0.44272 0.92905 0.91881 0.77122 -0.05614 -0.45193 0.20385 1.17433 0.81371 0.74889 0.47427 0.91628 0.91821 0.77410 -0.09524 -0.20151 0.21830 1.17433 0.81371 0.74893 0.47737 0.91700 0.91641 0.77496 -0.08828 -0.18808 0.21653 1.17433 0.81371 0.74897 0.48324 0.91921 0.91418 0.77502 -0.08224 -0.16492 0.21728 1.17430 0.81381 0.74277 0.62009 0.92279 0.94240 0.76801 0.44393 0.23169 0.25372 1.17433 0.81393 0.74674 0.57237 0.94680 0.92007 0.76123 0.19420 0.05855 0.24689 1.17433 0.81373 0.75260 0.44271 0.92847 0.91743 0.76855 -0.08670 -0.50221 0.20503 1.17435 0.81391 0.74803 0.58019 0.92337 0.93997 0.75880 0.16177 0.18907 0.25148 1.17434 0.81394 0.74703 0.57344 0.94842 0.91678 0.76074 0.19234 0.08822 0.24591 1.17433 0.81396 0.74880 0.56687 0.94145 0.92344 0.76230 0.16769 0.04709 0.24422 1.17435 0.81392 0.74832 0.57302 0.92127 0.94187 0.75807 0.14075 0.19706 0.25120 1.17434 0.81396 0.74867 0.57102 0.94311 0.92066 0.76173 0.20215 0.05654 0.24617 1.17438 0.81402 0.75074 0.54819 0.91953 0.94247 0.75315 0.00746 0.16634 0.24527 1.17434 0.81397 0.75020 0.55477 0.91903 0.94416 0.76035 0.01340 0.20485 0.24893 1.17434 0.81397 0.75016 0.55611 0.91792 0.94550 0.76007 0.01185 0.20683 0.24781 1.17435 0.81398 0.75054 0.54792 0.91594 0.94345 0.76055 0.02750 0.17917 0.24880 1.17437 0.81397 0.75191 0.56422 0.92104 0.93794 0.75770 0.11356 0.20946 0.25316 1.17440 0.81408 0.75268 0.54761 0.93611 0.91989 0.75260 0.10457 0.03508 0.24502 1.17440 0.81408 0.75274 0.54710 0.93783 0.91771 0.75295 0.11884 0.02037 0.24536 1.17441 0.81409 0.75316 0.54097 0.93829 0.91380 0.75274 0.12391 -0.00144 0.24796 1.17440 0.81412 0.75313 0.54141 0.93816 0.91658 0.75308 0.10082 0.01622 0.24556 0.51985 0.24696 0.52019 0.25133 0.51642 0.24017 0.51944 0.25553 0.52069 0.24486 0.51646 0.24189 0.52021 0.24697 0.51650 0.24898 0.52064 0.24808 0.52045 0.24844 0.51959 0.25606 0.51713 0.23347 0.51613 0.25199 0.51612 0.25193 0.51606 0.25558 0.51606 0.25298 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 C C C C C C 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 0.009189 -0.092410 -0.095399 -0.028928 0.491181 0.151187 0.223055 0.261942 0.287622 0.500104 0.258669 0.237127 0.201231 -0.913504 -0.435107 0.586061 -0.540945 -0.461156 -0.390171 -0.519850 -0.438347 -0.321551 -0.383997 -0.384571 -0.362201 -0.497332 -0.282040 -0.281370 -0.257867 -0.253476 0.233184 0.228483 0.243405 0.225025 0.234455 0.241649 0.232823 0.234524 0.231286 0.231109 0.224354 0.249406 0.231880 0.231955 0.228364 0.230954 0.00000 9.38291922e-03 -8.77632422e-03 -1.33029758e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0238 -0.0223 -0.0003 0.0327 -141.5013 -143.2107 -183.4982 -0.0752 0.0002 -0.0013 14.5688 12.8594 -27.4281 -0.0752 0.0002 -0.0013 2.1462 2.2044 0.1142 1.4421 0.3249 -0.0265 0.8553 1.6155 0.0423 -0.0094 -11231.2307 -3509.3820 -206.9226 -1.0113 -0.1367 -5.3456 0.0175 -0.1707 0.0542 -2481.6896 -2478.3572 -790.6400 0.0039 -0.0318 -1.5565 0 -1151.3439889 8.882E-9 1.333E-4 10.8315279,9.5606265,-20.3921543,-0.0558941,0.0001784,-0.0009939 C01 [X(C30H16)] 0.0093829 -0.0087763 -0.000133 @ 0.000315596 0.000200789 0.000003753 -0.000022618 0.000133047 -0.000002439 -0.000163617 -0.000130700 -0.000001089 -0.000126267 0.000025221 0.000001106 -0.000044159 0.000094221 -0.000001902 0.000354163 0.000276996 0.000001278 -0.000315518 -0.000263485 -0.000002345 -0.000085059 0.000040097 -0.000001472 0.000128003 -0.000393906 -0.000002614 0.000132198 -0.000588148 0.000000825 -0.000071241 -0.000378332 0.000001228 -0.000160055 0.000414624 -0.000004391 0.000243325 -0.000296321 -0.000001108 -0.000017484 -0.000056592 -0.000000637 0.000013393 0.000152882 -0.000000394 -0.000119077 0.000536974 0.000002693 -0.000109828 0.000096187 0.000000589 0.000047006 0.000282048 0.000001955 -0.000006931 0.000001511 -0.000000292 -0.000111484 0.000100482 0.000000364 -0.000027689 0.000102219 -0.000000086 0.000023464 -0.000071262 0.000000114 0.000171511 -0.000007144 0.000001179 0.000154387 -0.000020325 0.000004511 -0.000213785 -0.000109843 -0.000000981 -0.000063875 -0.000014398 0.000000353 -0.000078531 0.000059023 0.000000643 -0.000082907 -0.000062987 -0.000001559 0.000072159 0.000182458 0.000001213 0.000113685 -0.000160799 -0.000001955 -0.000082785 0.000051483 0.000000663 -0.000110784 -0.000033663 -0.000000113 -0.000042101 -0.000044392 -0.000000150 0.000063467 -0.000057225 -0.000000686 0.000090988 0.000002461 -0.000000020 0.000067481 -0.000032493 -0.000001037 -0.000048112 -0.000028952 0.000000538 0.000008545 0.000063342 -0.000000306 0.000086726 -0.000082774 0.000000239 0.000039681 0.000049401 0.000000049 -0.000027936 -0.000069295 0.000001518 0.000010413 0.000039835 0.000000338 0.000004338 -0.000092715 0.000000182 -0.000006153 0.000105199 -0.000000322 0.000007223 -0.000125394 0.000000411 -0.000009757 0.000110646 0.000000156 360.32099999999974 AuxInfo=1/0/N:30,29,28,27,22,26,25,24,23,21,19,20,17,18,15,14,10,16,13,12,11,8,6,9,7,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3/rA:46C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s1;s3;s4;s2;s7;s8s11;s9;s5;s7;s13s14;s10s15;s9;s6;s10s18;s8;s19s21;s11;s12;s13;s16;s23;s24s27;s25;s26s29;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000136010 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C30H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.32099999999974 0 1 AuxInfo=1/0/N:30,29,28,27,22,26,25,24,23,21,19,20,17,18,15,14,10,16,13,12,11,8,6,9,7,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3/rA:46C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s1;s3;s4;s2;s7;s8s11;s9;s5;s7;s13s14;s10s15;s9;s6;s10s18;s8;s19s21;s11;s12;s13;s16;s23;s24s27;s25;s26s29;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9972.inp" -scrdir="/scratch/" chk=000136010-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 000136010 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 12 12 12 12 12 12 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 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 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 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000587 0.000133 0.003198 0.000970 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -3.024805e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2511.4040187038 332 784 332 98 98 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.32099999999974 AuxInfo=1/0/N:30,29,28,27,22,26,25,24,23,21,19,20,17,18,15,14,10,16,13,12,11,8,6,9,7,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3/rA:46C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s1;s3;s4;s2;s7;s8s11;s9;s5;s7;s13s14;s10s15;s9;s6;s10s18;s8;s19s21;s11;s12;s13;s16;s23;s24s27;s25;s26s29;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.446784 0.000000 1.457354 2.510509 0.000000 2.519750 1.445077 2.916864 0.000000 2.913044 2.505126 2.531448 1.453555 0.000000 2.510000 2.892392 1.441918 2.530693 1.477768 0.000000 1.432342 2.493754 2.506741 3.822768 4.345320 3.819752 0.000000 2.509533 3.827300 1.441728 4.358575 3.851846 2.499309 2.899575 0.000000 3.830974 2.500178 4.356335 1.439501 2.508539 3.852060 4.993778 5.798023 0.000000 2.491745 1.438166 3.822313 2.488165 3.815656 4.330542 2.871109 5.001258 2.872308 0.000000 2.515026 3.839843 2.906474 5.034764 5.248106 4.348390 1.469412 2.516842 6.316854 4.340501 0.000000 2.903534 4.350317 2.522997 5.246744 5.054315 3.844336 2.514564 1.472160 6.649320 5.210838 1.436609 0.000000 5.028839 3.831527 5.246464 2.509110 2.902907 4.380577 6.302297 6.657595 1.455370 4.327673 7.543819 7.694439 0.000000 4.312847 3.772253 3.820859 2.453785 1.400139 2.517689 5.744966 5.016428 2.848662 4.941949 6.623260 6.324071 2.484785 0.000000 2.465502 2.845306 3.806040 4.290146 5.180421 4.975372 1.432979 4.332296 5.150270 2.449583 2.527515 3.829938 6.575324 6.538528 0.000000 5.206678 4.313572 5.013517 2.868530 2.482109 3.841797 6.602327 6.310161 2.492509 5.177816 7.658341 7.536234 1.444587 1.427990 7.158644 0.000000 2.850515 2.474298 4.307866 3.790989 4.979417 5.178675 2.463790 5.181403 4.300190 1.427884 3.806353 4.978311 5.755556 6.217394 1.389438 6.571305 0.000000 4.302278 2.855754 5.196411 2.475868 3.812147 5.006134 5.153972 6.601612 1.439073 2.453071 6.593850 7.205618 2.521447 4.287225 4.902539 3.821707 3.758541 0.000000 3.794378 4.309312 2.459049 3.833419 2.521254 1.417103 4.965786 2.845762 5.028918 5.747398 5.181216 4.317912 5.264402 2.952847 6.235716 4.380628 6.556922 6.291644 0.000000 3.801421 2.481815 4.992325 2.852350 4.305905 5.193745 4.305638 6.281894 2.462864 1.434535 5.775035 6.612509 3.792474 5.124960 3.763058 4.955332 2.492522 1.384677 6.583792 0.000000 3.798002 4.973298 2.462813 5.197055 4.326542 2.848775 4.320023 1.420757 6.606372 6.259710 3.822136 2.522052 7.229290 5.205612 5.752466 6.607148 6.562895 7.595858 2.438106 7.455108 0.000000 4.294990 5.166324 2.837636 4.990797 3.815649 2.460143 5.167940 2.459003 6.289135 6.569646 4.975826 3.811000 6.639598 4.359783 6.560437 5.787592 7.145501 7.465923 1.406965 7.583577 1.404362 0.000000 3.828189 5.022874 4.334990 6.321619 6.647962 5.776899 2.529280 3.814155 7.523003 5.227399 1.428706 2.464037 8.818203 8.032480 2.957307 9.025530 4.346731 7.619375 6.571812 6.631031 4.985961 6.246783 0.000000 4.330704 5.777457 3.836477 6.648595 6.347024 5.029931 3.810235 2.531001 8.061943 6.598578 2.462650 1.427449 9.067713 7.546107 4.990110 8.821619 6.243498 8.632415 5.212448 8.012982 2.958426 4.362778 2.804281 0.000000 6.338841 5.042990 6.658548 3.842230 4.333404 5.811160 7.536744 8.078348 2.543469 5.253279 8.842987 9.077748 1.432068 3.775513 7.637456 2.465600 6.651836 2.990937 6.651332 4.375583 8.659915 8.039674 10.065770 10.464819 0.000000 6.604632 5.747940 6.287945 4.302947 3.783600 5.002558 8.013222 7.501788 3.807467 6.582807 9.021730 8.802106 2.489274 2.485925 8.593087 1.434480 7.987580 5.009792 5.242560 6.246596 7.614754 6.617958 10.406698 10.031879 2.826859 0.000000 4.986800 6.284550 5.196779 7.506522 7.656072 6.607023 3.818683 4.327044 8.775661 6.599540 2.471778 2.854891 10.015545 9.002874 4.358059 10.099098 5.747466 8.962050 7.172765 8.013590 5.211472 6.583363 1.400773 2.438134 11.308398 11.439606 0.000000 5.190747 6.604657 4.994485 7.648237 7.525747 6.290254 4.323531 3.821269 9.014715 7.194624 2.854124 2.471489 10.127766 8.787357 5.212523 10.007558 6.572787 9.415585 6.583356 8.629158 4.359600 5.763955 2.437668 1.401178 11.490376 11.268925 1.419483 0.000000 7.496266 6.283103 7.630955 4.976661 5.161646 6.605353 8.764901 9.005502 3.818599 6.613841 10.011276 10.117505 2.468458 4.266887 8.963151 2.838900 8.024101 4.389890 7.219287 5.774429 9.417988 8.626233 11.284584 11.467092 1.399256 2.440799 12.483053 12.567045 0.000000 7.616109 6.586764 7.475231 5.168979 4.943861 6.266996 8.980488 8.754457 4.322574 7.194403 10.096020 9.998169 2.867998 3.764490 9.394556 2.462529 8.622131 5.242191 6.611643 6.591129 8.954504 7.997039 11.444137 11.274245 2.454488 1.395435 12.547616 12.469608 1.428596 0.000000 4.973271 4.670417 4.188779 3.457094 2.170784 2.756706 6.389900 5.162689 3.942053 5.928748 7.087125 6.573726 3.454684 1.093975 7.328458 2.154867 7.142796 5.380871 2.624070 6.199418 5.047705 3.968817 8.514994 7.668063 4.619436 2.662729 9.362045 8.983953 4.857373 4.054425 0.000000 3.458831 3.937562 4.694273 5.382232 6.251609 5.954299 2.193064 4.981308 6.209119 3.428928 2.755091 4.183018 7.644585 7.619176 1.092409 8.250635 2.137882 5.858627 7.151478 4.628836 6.388572 7.336839 2.613353 5.114942 8.668976 9.685106 3.947890 5.037035 10.010772 10.475138 8.386858 0.000000 3.946490 3.462443 5.403838 4.665336 5.947622 6.247000 3.456657 6.251471 4.925440 2.180119 4.687010 5.950824 6.358698 7.118163 2.160676 7.324963 1.095978 4.091850 7.635793 2.711953 7.643214 8.241471 4.987291 7.148925 7.077819 8.708958 6.366290 7.335479 8.474293 9.214113 8.088703 2.463101 0.000000 5.395216 3.948820 6.267284 3.468606 4.699472 5.986898 6.215114 7.681654 2.196729 3.436293 7.665060 8.298396 2.750434 4.939387 5.863133 4.183772 4.629449 1.093142 7.214972 2.138606 8.643121 8.443070 8.652029 9.725024 2.651639 5.150421 10.009033 10.495875 3.996276 5.085546 6.012051 6.762981 4.772440 0.000000 4.688346 4.963506 3.457965 4.196020 2.752856 2.183869 5.947393 3.937998 5.171410 6.384158 6.253360 5.410148 5.098058 2.624313 7.153081 3.979565 7.337268 6.540988 1.092630 7.040559 3.415919 2.153235 7.652891 6.273450 6.395887 4.582323 8.265038 7.654256 6.762217 5.976857 1.927316 8.112536 8.390157 7.361237 0.000000 4.672505 3.467228 5.958092 3.948316 5.401869 6.259082 4.928142 7.180849 3.457792 2.183576 6.374620 7.359229 4.677164 6.196733 4.095217 5.934105 2.710544 2.157309 7.658411 1.096011 8.413997 8.620053 7.049223 8.722058 5.024456 7.163251 8.449495 9.205945 6.409569 7.369627 7.277665 4.769459 2.467245 2.466819 8.134396 0.000000 4.691768 5.956559 3.461454 6.268698 5.418545 3.940825 4.978074 2.187757 7.686091 7.181399 4.185588 2.758382 8.321402 6.267291 6.397394 7.678013 7.344509 8.641928 3.416877 8.432055 1.092429 2.151828 5.122316 2.624286 9.751785 8.646122 5.047757 3.960352 10.497231 9.999949 6.040734 6.897370 8.399812 9.699369 4.297662 9.356122 0.000000 5.390153 6.233834 3.932799 5.960924 4.690419 3.447732 6.237223 3.448353 7.196073 7.647228 5.947522 4.689491 7.399883 4.999845 7.640158 6.403619 8.240663 8.433294 2.170498 8.624540 2.169175 1.095165 7.152263 5.002423 8.760607 7.051140 7.346795 6.383481 9.215647 8.446313 4.398635 8.391461 9.336631 9.376738 2.471392 9.673555 2.471928 0.000000 4.185154 5.155450 4.983685 6.549975 7.093045 6.406390 2.761456 4.702281 7.614488 5.052957 2.190435 3.459345 8.985922 8.492973 2.616427 9.359597 3.940324 7.503002 7.345232 6.377810 5.960584 7.160152 1.092759 3.896808 10.144953 10.773756 2.145643 3.418366 11.427153 11.718647 9.083242 1.908464 4.371565 8.478149 8.403763 6.633407 6.174245 8.111318 0.000000 4.981697 6.409980 4.194839 7.103450 6.585201 5.166133 4.698814 2.762391 8.540366 7.375094 3.458244 2.189312 9.418192 7.659190 5.966114 9.007928 7.160456 9.252046 5.045867 8.757492 2.622123 3.963820 3.896989 1.092954 10.840391 10.122328 3.418767 2.145899 11.746799 11.422753 7.624531 6.167887 8.111285 10.342954 6.037792 9.536934 1.922383 4.394264 4.989329 0.000000 6.600654 5.207932 7.135019 4.225744 5.004743 6.463858 7.664256 8.575274 2.797508 5.113281 9.047328 9.444638 2.195680 4.672800 7.558755 3.465176 6.434687 2.676830 7.439841 4.001184 9.293572 8.798261 10.178287 10.859071 1.093852 3.920324 11.479794 11.791398 2.148340 3.435916 5.594941 8.532606 6.697638 1.973524 7.292034 4.440318 10.383906 9.587188 10.139659 11.327477 0.000000 7.007360 6.337782 6.467258 4.917344 4.098164 5.080668 8.438154 7.543901 4.674389 7.322187 9.312141 8.924781 3.474970 2.699772 9.163757 2.183830 8.690947 5.966623 5.016406 7.136965 7.450240 6.313784 10.726669 10.062424 3.923332 1.096522 11.663938 11.360430 3.440981 2.167350 2.409520 10.253258 9.485777 6.192638 4.180590 8.101204 8.423894 6.586684 11.190605 10.033863 5.016844 0.000000 5.956016 7.188418 6.264103 8.467014 8.694948 7.683998 4.695794 5.422384 9.688527 7.356527 3.460519 3.950237 10.970583 10.054990 4.993721 11.118336 6.361667 9.770960 8.268083 8.737175 6.283268 7.664003 2.167752 3.432745 12.230489 12.475283 1.095357 2.187423 13.438629 13.556088 10.440517 4.374649 6.837750 10.790911 9.360381 9.069444 6.057000 8.402212 2.466185 4.322518 12.343874 12.727147 0.000000 6.258295 7.682008 5.963992 8.689632 8.489954 7.195308 5.418847 4.697666 10.071372 8.289948 3.949447 3.459782 11.152267 9.709680 6.283924 10.969929 7.652623 10.502390 7.343854 9.724481 4.997055 6.382209 3.432367 2.167838 12.528526 12.195596 2.187569 1.095338 13.577071 13.427255 9.831537 6.045649 8.389466 11.584644 8.385301 10.296470 4.388239 6.860071 4.322343 2.465861 12.855774 12.228753 2.525818 0.000000 8.470031 7.201030 8.678873 5.955565 6.233912 7.686836 9.694119 10.067228 4.704314 7.389520 10.981700 11.147782 3.457509 5.362496 9.792679 3.934510 8.769303 5.039349 8.314833 6.408046 10.506981 9.721767 12.222105 12.511235 2.163829 3.430613 13.451169 13.585144 1.095611 2.189702 5.934227 10.814554 9.118987 4.438669 7.846686 6.904927 11.587967 10.304657 12.308549 12.815806 2.465848 4.344279 14.384742 14.606917 0.000000 8.654790 7.663079 8.434697 6.236292 5.912855 7.168116 10.034297 9.666966 5.417903 8.289668 11.115810 10.954354 3.963279 4.650547 10.479883 3.457516 9.717360 6.313482 7.368193 7.671693 9.764392 8.719910 12.479103 12.196278 3.442791 2.166858 13.554743 13.423892 2.191801 1.095331 4.752130 11.562512 10.305565 6.094210 6.626157 8.425530 10.782625 9.065998 12.780909 12.286427 4.331280 2.504800 14.575852 14.358614 2.519493 0.000000 C30H16 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 0 360.32099999999974 AuxInfo=1/0/N:30,29,28,27,22,26,25,24,23,21,19,20,17,18,15,14,10,16,13,12,11,8,6,9,7,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3/rA:46C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s1;s3;s4;s2;s7;s8s11;s9;s5;s7;s13s14;s10s15;s9;s6;s10s18;s8;s19s21;s11;s12;s13;s16;s23;s24s27;s25;s26s29;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3598852 0.1058972 0.0818211 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= 22578 NPrTT= 118048 LenC2= 18867 LenP2D= 59181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 2.04D-05 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 313 313 314 314 314 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1151.04818046662 -1151.15510033268 -0.106919866063 -1151.29475995598 -0.139659623293 -1151.30317199178 -0.008412035807 -1151.34340055544 -0.040228563655 -1151.34381272054 -0.000412165103 -1151.34394175956 -0.000129039017 -1151.34397347498 -0.000031715420 -1151.34397429603 -0.000000821053 -1151.34398758114 -0.000013285106 -1151.34398802100 -0.000000439866 -1151.34398774196 0.000000279042 -1151.34398820891 -0.000000466945 -1151.34398821919 -0.000000010281 -1151.34398821937 -0.000000000179 -1151.34398821940 -0.000000000031 -1151.34398821942 -0.000000000022 -1151.34398822 17 1.145368832216e+03 -7.694484074876e+03 2.886367235737e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1546673639. IVT= 354506 IEndB= 354506 NGot= 2818572288 MDV= 1290361502 LenX= 1290361502 LenY= 1290250837 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= 55278 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 2818571492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1546332975. 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= 55278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.29D-14 1.00D-09 XBig12= 2.71D+03 3.48D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.29D-14 1.00D-09 XBig12= 3.78D+02 2.47D+00. 138 vectors produced by pass 2 Test12= 2.29D-14 1.00D-09 XBig12= 3.25D+00 1.64D-01. 138 vectors produced by pass 3 Test12= 2.29D-14 1.00D-09 XBig12= 1.45D-03 2.47D-03. 114 vectors produced by pass 4 Test12= 2.29D-14 1.00D-09 XBig12= 2.29D-07 2.91D-05. 27 vectors produced by pass 5 Test12= 2.29D-14 1.00D-09 XBig12= 4.24D-11 3.47D-07. 2 vectors produced by pass 6 Test12= 2.29D-14 1.00D-09 XBig12= 3.54D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 695 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 389.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 661.845 -12.627 390.219 0.013 0.008 115.249 1390.235 -64.536 964.972 0.035 0.019 183.854 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6260.900S 2017-07-10T23:29:34.000+02:00 -9.92302 -9.92259 -9.92257 -9.92247 -9.92238 -9.92223 -9.92211 -9.92207 -9.92196 -9.92172 -9.92124 -9.92121 -9.91925 -9.91820 -9.91031 -9.90978 -9.90975 -9.90975 -9.90948 -9.90922 -9.90900 -9.90879 -9.90867 -9.90861 -9.90811 -9.90792 -9.90787 -9.90749 -9.90729 -9.90677 -0.82318 -0.80280 -0.78654 -0.78101 -0.75758 -0.74508 -0.72440 -0.71498 -0.70495 -0.68887 -0.67893 -0.67471 -0.65820 -0.65148 -0.63685 -0.59231 -0.58291 -0.57583 -0.57091 -0.56143 -0.55015 -0.52970 -0.51903 -0.50393 -0.49127 -0.48655 -0.47633 -0.46247 -0.44612 -0.43575 -0.43466 -0.42864 -0.42056 -0.41019 -0.40635 -0.39318 -0.38790 -0.38680 -0.38438 -0.38161 -0.37663 -0.37169 -0.36737 -0.35978 -0.35777 -0.35767 -0.34314 -0.33799 -0.33424 -0.33158 -0.32547 -0.32134 -0.31449 -0.31083 -0.30335 -0.29476 -0.29352 -0.28223 -0.27606 -0.27207 -0.26083 -0.25580 -0.23388 -0.22878 -0.22545 -0.20658 -0.19594 -0.17690 -0.09419 -0.07483 -0.06949 -0.04860 -0.04553 -0.03685 -0.01335 -0.00419 0.01217 0.04011 0.05551 0.08342 0.08870 0.09040 0.09660 0.09946 0.10169 0.10812 0.11260 0.11552 0.12583 0.12733 0.13078 0.13606 0.13845 0.14774 0.15289 0.16300 0.17564 0.18100 0.18329 0.18809 0.19342 0.19516 0.19950 0.20489 0.20676 0.20727 0.21304 0.21502 0.22172 0.22821 0.23315 0.23547 0.24901 0.25231 0.25556 0.26063 0.26198 0.26502 0.26573 0.26923 0.27140 0.27687 0.27768 0.28052 0.28620 0.29053 0.29116 0.29907 0.30250 0.30797 0.30940 0.31160 0.31656 0.32828 0.33134 0.33150 0.33420 0.33676 0.34011 0.34361 0.34838 0.34878 0.35356 0.35472 0.35978 0.36445 0.36496 0.36919 0.36946 0.37126 0.37512 0.37628 0.38071 0.38117 0.38501 0.38973 0.39157 0.39473 0.39976 0.40234 0.40812 0.41244 0.41399 0.41724 0.42037 0.42617 0.43412 0.44314 0.44397 0.45126 0.45291 0.45871 0.46388 0.47325 0.48516 0.48652 0.49132 0.49516 0.50276 0.50634 0.51644 0.51830 0.53659 0.54030 0.54146 0.55023 0.55220 0.56180 0.57097 0.57559 0.59064 0.59819 0.60129 0.60370 0.60466 0.61200 0.61531 0.62659 0.62909 0.64065 0.64718 0.65378 0.66089 0.67062 0.67285 0.68365 0.69337 0.69920 0.71320 0.71869 0.74939 0.75104 0.76515 0.78104 0.78568 0.80007 0.81082 0.83969 0.85172 0.87786 0.87956 0.89649 0.93410 0.93963 0.95097 0.96352 0.96622 0.97102 0.97133 0.98161 0.99210 0.99284 0.99470 1.00164 1.00606 1.01792 1.02242 1.02455 1.03085 1.07448 1.09042 1.10575 1.11419 1.11913 1.14352 1.14425 1.15465 1.16528 1.19883 1.21014 1.21490 1.22317 1.24040 1.24289 1.25625 1.27368 1.27923 1.29762 1.29866 1.30882 1.31939 1.32926 1.34555 1.36716 1.38814 1.40089 1.43241 1.45642 1.48038 1.51166 1.53221 1.54285 22.22207 22.41828 22.45980 22.48013 22.51387 22.53309 22.54822 22.57135 22.58124 22.59432 22.62849 22.63682 22.65151 22.65664 22.66383 22.67193 22.70290 22.71559 22.74632 22.75351 22.76064 22.77220 22.77737 22.78393 22.79423 22.80620 22.80814 22.82268 22.82843 22.84943 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 C C C C C C 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 0.009190 -0.092415 -0.095401 -0.028930 0.491183 0.151186 0.223056 0.261940 0.287620 0.500107 0.258669 0.237128 0.201231 -0.913503 -0.435107 0.586062 -0.540945 -0.461156 -0.390171 -0.519849 -0.438346 -0.321551 -0.383996 -0.384570 -0.362200 -0.497332 -0.282041 -0.281370 -0.257868 -0.253477 0.233184 0.228483 0.243405 0.225025 0.234455 0.241649 0.232824 0.234523 0.231286 0.231109 0.224354 0.249406 0.231880 0.231955 0.228364 0.230954 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C 0.009190 -0.092415 -0.095401 -0.028930 0.491183 0.151186 0.223056 0.261940 0.287620 0.500107 0.258669 0.237128 0.201231 -0.680318 -0.206624 0.586062 -0.297540 -0.236131 -0.155716 -0.278201 -0.205523 -0.087027 -0.152710 -0.153461 -0.137846 -0.247926 -0.050160 -0.049415 -0.029503 -0.022522 0.00000 -9.37989782e-03 -8.77999722e-03 1.32135001e-04 6.61844603e+02 -1.26267418e+01 3.90218512e+02 1.30271325e-02 7.57938038e-03 1.15249050e+02 -5.9569 -0.0006 0.0002 0.0003 4.8826 6.0526 24.8724 56.1619 73.2317 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.8715 56.1616 73.2307 89.1961 115.6219 142.0999 158.3652 175.3063 229.2885 246.3406 258.4520 265.7976 290.7058 329.8597 332.2460 341.8673 352.1157 406.4086 420.5137 423.0155 441.2890 441.5081 479.6269 496.3783 504.9306 527.7972 528.8759 546.8349 568.0702 577.9538 584.0506 585.9999 610.9724 619.7954 629.7105 634.7815 664.0698 677.5979 689.9775 711.9115 740.4987 757.6737 762.5449 767.1532 770.3354 783.4972 794.2187 795.6086 828.6085 855.9976 857.0360 867.7561 880.7832 890.8091 892.1772 922.4147 923.8947 943.9189 956.4316 961.3135 963.1482 981.2929 985.4079 987.4579 991.9172 999.4786 1009.4956 1036.9584 1043.0029 1057.4710 1066.3189 1087.5200 1088.4062 1110.2920 1139.1395 1150.9517 1172.8784 1176.9792 1184.9813 1192.8101 1216.6193 1238.1043 1246.4550 1255.6448 1268.3892 1280.2192 1284.0135 1306.6171 1314.2307 1334.1420 1342.6081 1371.8694 1378.9164 1388.4765 1401.4043 1409.4735 1412.8532 1418.2533 1432.2436 1438.0472 1446.6754 1459.9338 1473.7727 1481.7804 1495.3013 1518.8550 1526.3567 1551.8511 1578.2734 1587.2988 1594.8927 1601.0297 1612.0805 1618.3871 1622.3762 1626.0099 3120.8428 3127.0947 3129.0679 3130.5658 3133.1028 3134.4633 3142.9515 3146.0393 3150.4157 3157.1096 3162.2151 3163.3992 3168.1635 3169.4381 3174.0900 3177.1297 5.5496 4.3250 4.8169 3.8521 4.5023 3.9899 5.5135 4.6913 4.1957 5.5868 4.0924 6.4184 3.9486 4.8925 5.8529 4.7955 6.8220 6.0321 6.9021 3.5334 6.7162 3.2878 3.5149 3.4079 5.2946 3.3832 5.9124 3.1554 7.8758 3.3256 7.5085 7.5827 3.5863 4.8761 6.8658 3.6359 6.6648 2.8013 6.5702 6.5598 2.0462 2.5023 1.3930 5.7988 1.3263 6.9783 1.6089 1.8534 2.5610 1.4864 5.5880 1.5746 1.8954 1.8103 6.2014 1.7624 7.1074 5.9699 1.4389 1.4400 1.4169 1.3828 1.4358 1.5320 1.3484 2.9555 6.8340 2.2269 4.1734 3.1672 2.5296 9.6937 3.1493 2.0101 1.7082 1.5039 1.3763 1.1163 1.1546 1.4167 1.4145 1.5317 2.2704 1.6501 1.7791 2.8062 1.7915 2.1304 2.8965 3.2927 2.8143 3.0806 4.4224 5.3966 4.5806 3.6550 5.7738 4.4478 3.8449 2.8443 3.3470 3.2088 2.7237 3.2702 3.8563 3.9693 4.0915 4.7005 7.7763 7.1580 5.8076 5.7825 6.3097 6.7042 6.6979 6.4445 1.0866 1.0886 1.0862 1.0874 1.0888 1.0869 1.0905 1.0901 1.0946 1.0944 1.0983 1.0938 1.0950 1.0948 1.0934 1.0946 0.0020 0.0080 0.0152 0.0181 0.0355 0.0475 0.0815 0.0849 0.1300 0.1997 0.1611 0.2672 0.1966 0.3136 0.3807 0.3302 0.4983 0.5870 0.7191 0.3725 0.7706 0.3776 0.4764 0.4947 0.7953 0.5553 0.9744 0.5559 1.4974 0.6545 1.5091 1.5342 0.7888 1.1036 1.6041 0.8632 1.7317 0.7578 1.8429 1.9588 0.6611 0.8464 0.4772 2.0107 0.4637 2.5239 0.5979 0.6912 1.0360 0.6417 2.4183 0.6986 0.8663 0.8464 2.9083 0.8835 3.5744 3.1339 0.7755 0.7840 0.7744 0.7845 0.8215 0.8802 0.7817 1.7395 4.1033 1.4108 2.6749 2.0867 1.6947 6.7548 2.1981 1.4600 1.3060 1.1738 1.1155 0.9111 0.9552 1.1876 1.2335 1.3834 2.0783 1.5328 1.6863 2.7098 1.7403 2.1429 2.9476 3.4531 2.9890 3.4159 4.9544 6.1298 5.3003 4.2781 6.7905 5.2711 4.6470 3.4656 4.1271 4.0295 3.4855 4.2305 5.0802 5.3950 5.6163 6.6695 11.4128 10.6257 8.7039 8.7330 9.6613 10.3457 10.3870 10.0389 6.2353 6.2719 6.2660 6.2787 6.2971 6.2916 6.3468 6.3567 6.4009 6.4270 6.4708 6.4489 6.4758 6.4794 6.4902 6.5099 0.0447 0.1838 0.3717 0.0016 3.8894 0.5326 0.3626 0.1773 0.3557 0.0359 0.7766 0.0807 0.8309 0.1796 0.2309 0.0206 0.3408 0.1252 1.3369 0.0618 0.4936 9.8555 3.0997 0.0131 1.0735 0.0212 2.4980 0.3910 1.6085 0.1047 3.0486 6.8325 11.6096 5.1774 3.1185 3.8666 1.5020 1.6264 0.4054 1.1587 7.9347 0.6123 54.9508 8.4627 119.1021 0.6850 42.6003 2.9279 28.4578 0.3430 0.2310 49.3758 0.0014 11.4466 0.2990 14.4216 1.7082 0.3417 0.1672 5.7476 0.5943 0.9690 0.0601 1.1996 0.8171 7.3634 5.0622 3.5284 3.3832 7.4108 2.8491 0.4361 1.2105 6.4729 0.0630 0.2816 2.7783 3.5272 1.8764 1.8741 8.6936 9.7463 6.4009 5.6798 10.7963 0.3089 1.2012 0.1465 2.4265 1.0820 10.7231 7.0850 6.1366 3.4214 2.7612 1.6523 1.0380 8.5816 5.6067 5.8252 0.3632 2.1027 37.2083 3.1999 5.1178 0.7076 0.3845 1.3107 3.8037 1.4710 3.1129 4.2005 3.8522 2.3343 0.0683 4.2647 2.3943 0.6465 5.2362 9.8634 8.3495 17.4737 7.8267 16.5691 16.8930 3.5423 22.0719 3.7905 5.1463 62.4791 68.2371 37.0490 6 6 6 6 6 6 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 0.00 0.00 0.05 0.00 0.00 0.08 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 0.05 0.00 0.00 0.09 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.00 0.11 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 0.00 0.11 0.00 0.00 0.08 0.00 0.00 0.18 0.00 0.00 0.12 0.00 0.00 0.14 0.00 0.00 0.21 0.00 0.00 -0.15 0.00 0.00 -0.11 0.00 0.00 -0.07 0.00 0.00 -0.15 0.00 0.00 -0.23 0.00 0.00 -0.21 0.00 0.00 -0.16 0.00 0.00 -0.20 0.00 0.00 -0.05 0.00 0.00 0.08 0.00 0.00 0.15 0.00 0.00 0.09 0.00 0.00 0.23 0.00 0.00 0.15 0.00 0.00 0.16 0.00 0.00 0.28 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