Gaussian 09 GINC-KIMIK2063 CBGUSER 000102184 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 312.2335999999998 0 1 AuxInfo=1/0/N:22,21,14,15,20,17,24,12,19,11,23,8,16,18,25,9,10,7,13,4,6,5,2,3,1/CRV:5.3,13.3,14.3,23.1/rA:57OO1OCCCCCCCCCCCCC3CC3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s1s5;s4;s6s7;s7;s9;s4;s10s11;s10;s4;s6;s2s5;s9;s13;s13;s17s18;s13;s16;s18;s19;s3s23s24;s7;s8;s8;s9;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s17;s17;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31467.inp" -scrdir="/scratch/" chk=000102184.chk nprocshared=4 mem=3GB #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 000102184 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 16 16 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 1 15.9949146 15.9949146 15.9949146 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 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 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 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 R61 1 1 2 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 17 17 18 18 19 19 19 20 21 21 21 22 22 22 23 23 23 24 24 24 25 5 6 16 25 57 5 7 11 14 6 16 8 15 8 9 26 27 28 10 17 29 12 13 30 12 31 32 33 34 18 19 21 35 36 37 38 39 40 22 20 41 42 20 23 24 43 44 45 46 47 48 49 50 51 25 52 53 25 54 55 56 1.4325 1.4336 1.23 1.424 0.9724 1.5157 1.5541 1.5274 1.5489 1.499 1.4699 1.5135 1.4765 1.5371 1.5262 1.1041 1.095 1.0942 1.5598 1.5346 1.0953 1.5582 1.5808 1.1027 1.5423 1.0978 1.0968 1.0937 1.0961 1.536 1.5577 1.5477 1.0928 1.0957 1.0965 1.0949 1.095 1.0947 1.5048 1.4955 1.0966 1.0972 1.3448 1.5112 1.528 1.0987 1.0966 1.0875 1.0952 1.0948 1.0947 1.0928 1.0931 1.0929 1.5262 1.0978 1.0973 1.5245 1.0971 1.0971 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 25 5 5 5 7 7 11 1 1 4 4 6 1 1 5 5 8 4 4 4 8 8 9 6 6 6 7 7 27 7 7 7 10 10 17 9 9 9 12 12 13 4 4 4 12 12 31 10 10 10 11 11 33 10 10 10 18 18 19 4 4 4 35 35 36 6 6 6 38 38 39 2 2 5 9 9 9 20 20 41 13 13 20 13 13 13 24 24 43 17 17 18 13 13 13 46 46 47 16 16 16 49 49 50 18 18 18 25 25 52 19 19 19 25 25 54 3 3 3 23 23 24 3 4 4 4 4 4 4 5 5 5 5 5 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 57 7 11 14 11 14 14 4 16 6 16 16 8 15 8 15 15 8 9 26 9 26 26 7 27 28 27 28 28 10 17 29 17 29 29 12 13 30 13 30 30 12 31 32 31 32 32 11 33 34 33 34 34 18 19 21 19 21 21 35 36 37 36 37 37 38 39 40 39 40 40 5 22 22 20 41 42 41 42 42 20 23 23 24 43 44 43 44 44 18 45 45 46 47 48 47 48 48 49 50 51 50 51 51 25 52 53 52 53 53 25 54 55 54 55 55 23 24 56 24 56 56 107.5903 102.4235 115.7202 107.0301 106.8846 114.1013 110.6302 118.4013 112.09 106.533 122.9497 121.8411 115.6634 114.837 109.2259 122.9642 120.5462 103.7414 112.5726 107.8654 121.1042 104.9518 105.8224 102.4637 110.8152 111.4135 111.5301 111.6339 108.9037 108.5895 110.9982 109.6354 110.1112 109.9116 107.5887 113.4322 111.2521 105.5599 114.2952 104.7981 106.6453 111.0423 110.2806 110.831 109.0623 109.4255 106.062 114.6991 110.3824 109.5326 107.9059 107.9065 106.0286 110.7364 108.2822 111.3288 109.1604 107.9635 109.3417 113.1889 111.8886 110.6749 107.1024 106.6984 106.9382 110.2816 112.5758 110.513 107.3142 107.8796 108.1046 121.6452 121.6359 116.7189 113.418 109.016 110.7068 108.823 107.8912 106.7568 122.9555 117.1306 119.9129 114.3211 109.5211 110.3539 107.7889 108.2017 106.3192 124.763 115.7104 119.5264 112.3352 111.828 111.7191 106.7049 106.0297 107.8783 111.1365 109.1722 109.12 108.4294 108.9527 110.0199 111.8628 111.6802 109.6509 108.6771 109.9057 104.8243 111.2427 110.6467 109.5858 110.2437 109.6386 105.312 109.5716 108.4494 107.7627 111.2066 109.6982 110.0768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 57 57 57 7 7 7 11 11 11 14 14 14 5 5 5 11 11 11 14 14 14 5 5 5 7 7 7 14 14 14 5 5 5 7 7 7 11 11 11 4 4 16 16 1 1 4 4 6 6 1 1 1 5 5 5 15 15 15 1 1 1 5 5 5 8 8 8 4 4 4 9 9 9 26 26 26 4 4 4 8 8 8 26 26 26 7 7 7 17 17 17 29 29 29 7 7 7 10 10 10 29 29 29 9 9 9 13 13 13 30 30 30 9 9 9 12 12 12 30 30 30 4 4 4 31 31 31 32 32 32 10 10 19 19 21 21 10 10 10 18 18 18 21 21 21 10 10 10 18 18 18 19 19 19 2 2 2 5 5 5 9 9 41 41 42 42 13 13 23 23 13 13 13 20 20 20 13 13 13 43 43 43 44 44 44 18 18 18 52 52 52 53 53 53 19 19 19 54 54 54 55 55 55 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 6 6 6 6 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 23 24 56 1 6 16 1 6 16 1 6 16 8 9 26 8 9 26 8 9 26 12 31 32 12 31 32 12 31 32 35 36 37 35 36 37 35 36 37 8 15 8 15 2 22 2 22 2 22 7 27 28 7 27 28 7 27 28 38 39 40 38 39 40 38 39 40 6 27 28 6 27 28 6 27 28 10 17 29 10 17 29 10 17 29 12 13 30 12 13 30 12 13 30 20 41 42 20 41 42 20 41 42 11 33 34 11 33 34 11 33 34 18 19 21 18 19 21 18 19 21 10 33 34 10 33 34 10 33 34 20 23 20 23 20 23 24 43 44 24 43 44 24 43 44 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 18 45 18 45 18 45 17 45 17 45 25 52 53 25 52 53 25 54 55 25 54 55 25 54 55 3 24 56 3 24 56 3 24 56 3 23 56 3 23 56 3 23 56 -178.8054 59.6393 -59.4955 35.884 -26.7882 -174.8052 -79.9797 -142.6519 69.3311 156.2018 93.5295 -54.4874 39.104 171.7598 -71.8664 161.1951 -66.1491 50.2247 -76.1787 56.4771 172.8509 171.8252 50.8131 -66.3286 58.5116 -62.5005 -179.6421 -66.2568 172.7311 55.5895 -172.4234 -51.2998 67.8569 -59.8718 61.2518 -179.5916 60.6856 -178.1908 -59.0341 4.6711 -145.5215 153.1236 2.931 -118.8732 61.0116 90.1076 -90.0076 -53.1858 126.699 -43.7128 -162.7987 75.7758 19.6988 -99.3871 139.1874 170.7343 51.6484 -69.7771 -94.0185 25.8003 146.7897 -161.2241 -41.4053 79.5841 51.8004 171.6192 -67.3914 -35.9622 82.6207 -155.2966 -163.4835 -44.9006 77.1821 77.1288 -164.2883 -42.2056 59.9791 -178.8449 -60.1201 -176.5682 -55.3923 63.3326 -57.6097 63.5663 -177.7089 -47.7248 -178.2437 66.4577 -169.4446 60.0365 -55.2622 72.2025 -58.3164 -173.615 -163.8456 74.7436 -42.4042 -43.5687 -164.9796 77.8726 76.2032 -45.2077 -162.3555 44.7338 -77.4004 166.2174 173.7164 51.5823 -64.7999 -69.9041 167.9618 51.5796 -44.4154 -164.0642 75.7071 -174.484 65.8672 -54.3616 70.2101 -49.4387 -169.6674 -50.4953 72.973 -172.8633 71.2312 -165.3005 -51.1368 -173.1578 -49.6896 64.4741 14.3187 -165.3325 133.439 -46.2122 -107.7942 72.5545 168.6542 47.5935 -69.1184 48.0202 -73.0406 170.2476 -69.8838 169.0555 52.3436 -174.1493 -54.1944 66.8383 -52.4018 67.5531 -171.4143 66.2493 -173.7958 -52.7632 -169.8943 -50.3393 69.9355 10.2208 129.7759 -109.9493 13.6754 -166.1604 135.1944 -44.6415 -109.3303 70.8338 1.4987 -178.6713 -178.8595 0.9706 50.2636 172.3252 -71.9329 -129.3988 -7.3372 108.4048 -54.9875 67.9139 -176.3899 67.0262 -170.0724 -54.3762 -178.3826 -55.4812 60.215 -173.3037 -53.4218 68.5846 62.9293 -177.1888 -55.1824 -51.2532 68.6287 -169.3649 176.8581 56.3122 -65.4741 53.7255 -66.8204 171.3933 -61.7704 177.6837 55.8974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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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= 23005 NPrTT= 115102 LenC2= 19919 LenP2D= 62236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.59D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00132 0.00230 0.00238 0.00429 0.00465 0.00576 0.00606 0.00689 0.00735 0.00770 0.00981 0.01021 0.01248 0.01288 0.01590 0.01689 0.01910 0.01990 0.02158 0.02441 0.02730 0.02820 0.02928 0.03163 0.03214 0.03706 0.03918 0.03927 0.04256 0.04376 0.04494 0.04651 0.04716 0.04777 0.04811 0.04874 0.04932 0.05037 0.05185 0.05346 0.05352 0.05401 0.05423 0.05451 0.05491 0.05596 0.05655 0.05699 0.05808 0.05894 0.06049 0.06114 0.06143 0.06479 0.06542 0.06857 0.07315 0.07526 0.07576 0.07786 0.07893 0.08004 0.08052 0.08474 0.08543 0.08698 0.09146 0.09287 0.09504 0.10142 0.10317 0.10749 0.11322 0.11721 0.12612 0.12923 0.13612 0.14196 0.14543 0.15139 0.15850 0.15988 0.15999 0.16004 0.16007 0.16015 0.16016 0.16038 0.16063 0.16104 0.16176 0.16317 0.16402 0.16551 0.16964 0.17640 0.18234 0.19250 0.19867 0.20648 0.21492 0.22007 0.22270 0.23164 0.24272 0.25684 0.26070 0.26231 0.26446 0.27002 0.27220 0.27559 0.27706 0.27913 0.27949 0.28527 0.28712 0.28864 0.29173 0.29329 0.29505 0.29799 0.30428 0.31068 0.31307 0.31829 0.32642 0.33291 0.33432 0.33836 0.33929 0.33951 0.34000 0.34006 0.34012 0.34022 0.34039 0.34053 0.34077 0.34101 0.34141 0.34188 0.34197 0.34244 0.34247 0.34260 0.34278 0.34283 0.34311 0.34328 0.34353 0.34392 0.34477 0.34529 0.34710 0.34928 0.35126 0.35437 0.36204 0.38145 0.43037 0.53043 0.53749 0.91365 RFO step: Lambda=-1.31390537D-07. 1 2 0.00069243 0.00000049 0.00000031 0.00000023 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 R61 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 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 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 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 2.88452 2.87395 2.38891 2.79017 1.87302 2.93897 2.95877 2.91956 2.94024 2.88559 2.86244 2.90802 2.85355 2.92737 2.90585 2.09736 2.09243 2.08873 2.95731 2.92236 2.09551 2.94786 2.98143 2.10716 2.93846 2.09554 2.09332 2.08907 2.09134 2.91654 2.96486 2.95024 2.08380 2.08866 2.08111 2.08897 2.08272 2.08911 2.87270 2.85878 2.09597 2.10397 2.57139 2.88181 2.92081 2.09806 2.09030 2.07954 2.08502 2.08771 2.08870 2.09065 2.08038 2.08638 2.90650 2.08730 2.09657 2.90934 2.09222 2.09706 2.10516 1.89793 1.76514 2.03320 1.87669 1.87126 1.96566 1.94633 1.99937 1.97477 1.86958 2.13214 2.17108 1.93212 2.03644 1.88453 2.20292 2.09756 1.82400 1.97935 1.84179 2.10503 1.83915 1.85432 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-0.00026 -0.00013 -0.00036 -0.00034 -0.00021 -0.00020 -0.00019 -0.00006 0.00031 -0.00014 0.00013 -0.00033 0.00026 0.00057 0.00089 0.00121 0.00083 0.00114 -0.00024 -0.00028 -0.00025 -0.00034 -0.00038 -0.00035 0.00011 0.00007 0.00011 0.00113 0.00116 0.00114 0.00134 0.00137 0.00135 0.00080 0.00083 0.00080 0.00023 0.00025 0.00029 0.00020 0.00022 0.00026 0.00026 0.00028 0.00033 -0.00011 -0.00008 -0.00007 -0.00004 -0.00001 0.00000 -0.00009 -0.00006 -0.00005 -0.00004 0.00003 0.00000 -0.00007 0.00000 -0.00002 -0.00007 0.00001 -0.00002 0.00013 0.00010 0.00010 0.00015 0.00012 0.00012 0.00013 0.00009 0.00010 0.00017 0.00020 0.00019 0.00010 0.00013 0.00012 0.00013 0.00016 0.00015 -0.00018 -0.00025 -0.00024 -0.00011 -0.00017 -0.00016 -0.00015 -0.00021 -0.00020 -0.00017 -0.00022 -0.00019 -0.00014 -0.00019 -0.00017 -0.00012 -0.00017 -0.00015 0.00023 0.00012 0.00025 0.00014 0.00029 0.00018 -0.00014 -0.00013 -0.00014 -0.00015 -0.00014 -0.00014 -0.00018 -0.00016 -0.00017 -0.00031 -0.00032 -0.00033 -0.00037 -0.00038 -0.00039 -0.00030 -0.00030 -0.00031 0.00032 0.00017 0.00019 0.00000 -0.00015 -0.00013 -0.00012 -0.00012 -0.00010 -0.00010 -0.00014 -0.00013 -0.00007 -0.00008 0.00004 0.00004 -0.00001 -0.00003 -0.00001 -0.00012 -0.00014 -0.00012 0.00003 0.00003 0.00003 0.00004 0.00005 0.00004 0.00002 0.00003 0.00002 -0.00020 -0.00016 -0.00016 -0.00018 -0.00014 -0.00014 -0.00019 -0.00014 -0.00015 0.00019 0.00015 0.00017 0.00021 0.00016 0.00018 0.00018 0.00014 0.00016 2.88420 2.87421 2.38886 2.79014 1.87302 2.93927 2.95872 2.91945 2.94019 2.88527 2.86246 2.90809 2.85356 2.92739 2.90590 2.09735 2.09240 2.08873 2.95732 2.92235 2.09552 2.94783 2.98139 2.10716 2.93844 2.09554 2.09331 2.08908 2.09133 2.91654 2.96486 2.95023 2.08383 2.08864 2.08112 2.08897 2.08273 2.08911 2.87265 2.85878 2.09597 2.10397 2.57139 2.88180 2.92081 2.09805 2.09029 2.07954 2.08503 2.08770 2.08871 2.09066 2.08040 2.08633 2.90649 2.08730 2.09657 2.90933 2.09223 2.09706 2.10515 1.89791 1.76511 2.03321 1.87655 1.87133 1.96573 1.94635 1.99947 1.97500 1.86953 2.13138 2.17193 1.93206 2.03630 1.88466 2.20301 2.09755 1.82404 1.97932 1.84181 2.10507 1.83913 1.85426 1.79489 1.91231 1.93578 1.96598 1.97015 1.88394 1.89529 1.93499 1.92495 1.91236 1.90955 1.88663 1.97440 1.95584 1.83670 1.96784 1.86555 1.85152 1.92206 1.90138 1.93918 1.91837 1.90526 1.87706 2.00013 1.91638 1.90642 1.89137 1.89147 1.85220 1.92427 1.89128 1.94808 1.88746 1.89809 1.91373 1.94276 1.94752 1.92625 1.87833 1.89753 1.86890 1.92319 1.95766 1.92474 1.88571 1.88183 1.88855 2.11610 2.11890 2.04697 1.96824 1.92012 1.90722 1.91177 1.90978 1.84246 2.14422 2.03802 2.10091 1.98930 1.89050 1.91095 1.89949 1.90453 1.86501 2.17855 2.03564 2.06899 1.94422 1.93588 1.94802 1.87030 1.87216 1.88997 1.91347 1.91033 1.94533 1.92397 1.83875 1.93107 1.95815 1.92715 1.93962 1.91178 1.86173 1.86187 1.92912 1.93639 1.91132 1.89540 1.92383 1.86682 1.85088 1.95721 1.91628 1.92992 1.90920 1.89971 3.11686 1.00873 -1.10548 0.64042 -0.47625 3.13427 -1.38065 -2.49732 1.11320 2.70426 1.58759 -1.08507 0.69724 3.02290 -1.23770 2.83491 -1.12262 0.89997 -1.30084 1.02482 3.04741 2.97581 0.87064 -1.19416 1.01483 -1.09034 3.12804 -1.14453 3.03348 0.96868 -2.97273 -0.87398 1.20179 -1.04336 1.05539 3.13116 1.06157 -3.12287 -1.04710 0.08540 -2.58925 2.74434 0.06969 -3.11536 0.07844 0.66585 -2.42353 -1.92452 1.26928 -0.76924 -2.86370 1.34140 0.34866 -1.74580 2.45930 3.05670 0.96224 -1.11584 -1.36038 0.74115 2.84735 -2.60175 -0.50022 1.60598 1.05803 -3.12362 -1.01742 -0.65247 1.40452 -2.73942 -2.90470 -0.84772 1.29153 1.28441 -2.94179 -0.80255 1.02232 3.12417 -1.06998 -3.07949 -0.97764 1.11140 -0.99290 1.10895 -3.08521 -0.84765 -3.09584 1.18288 -2.96346 1.07153 -0.93294 1.25423 -0.99397 -2.99844 -2.85812 1.28514 -0.73007 -0.76644 -2.90636 1.36161 1.31324 -0.82668 -2.84190 0.83509 -1.29804 2.96078 3.07710 0.94396 -1.08040 -1.17828 2.97177 0.94740 -0.78960 -2.85218 1.32198 -3.04123 1.17937 -0.92966 1.20579 -0.85679 -2.96582 -0.92082 1.22584 -3.05464 1.17411 -2.96242 -0.95972 -3.05421 -0.90755 1.09515 0.24660 -2.90458 2.31153 -0.83966 -1.89457 1.23742 2.97324 0.85630 -1.17143 0.88739 -1.22955 3.02590 -1.17976 2.98648 0.95875 -2.93899 -0.85725 1.25195 -0.81224 1.26950 -2.90449 1.24831 -2.95313 -0.84394 -2.04911 0.06324 2.20515 1.04019 -3.13065 -0.98874 0.24242 -2.89596 2.38700 -0.75138 -1.88419 1.26062 0.02946 -3.11541 -3.10220 0.03612 0.89487 3.03283 -1.18781 -2.25606 -0.11810 1.94444 -1.00052 1.10316 -3.12330 1.11142 -3.06808 -1.01135 3.14064 -1.03887 1.01786 -3.05932 -0.93363 1.15833 1.07722 -3.08028 -0.98832 -0.93157 1.19412 -2.99711 3.05198 0.99017 -1.10748 0.92399 -1.13781 3.04772 -1.11583 3.10555 1.00790 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000012 0.004582 0.000693 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.385045e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 2 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 17 17 18 18 19 19 19 20 21 21 21 22 22 22 23 23 23 24 24 24 25 5 6 16 25 57 5 7 11 14 6 16 8 15 8 9 26 27 28 10 17 29 12 13 30 12 31 32 33 34 18 19 21 35 36 37 38 39 40 22 20 41 42 20 23 24 43 44 45 46 47 48 49 50 51 25 52 53 25 54 55 56 1.5264 1.5208 1.2642 1.4765 0.9912 1.5552 1.5657 1.545 1.5559 1.527 1.5147 1.5389 1.51 1.5491 1.5377 1.1099 1.1073 1.1053 1.5649 1.5464 1.1089 1.5599 1.5777 1.1151 1.555 1.1089 1.1077 1.1055 1.1067 1.5434 1.5689 1.5612 1.1027 1.1053 1.1013 1.1054 1.1021 1.1055 1.5202 1.5128 1.1091 1.1134 1.3607 1.525 1.5456 1.1102 1.1061 1.1004 1.1033 1.1048 1.1053 1.1063 1.1009 1.1041 1.5381 1.1046 1.1095 1.5396 1.1072 1.1097 1.114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 25 5 5 5 7 7 11 1 1 4 4 6 1 1 5 5 8 4 4 4 8 8 9 6 6 6 7 7 27 7 7 7 10 10 17 9 9 9 12 12 13 4 4 4 12 12 31 10 10 10 11 11 33 10 10 10 18 18 19 4 4 4 35 35 36 6 6 6 38 38 39 2 2 5 9 9 9 20 20 41 13 13 20 13 13 13 24 24 43 17 17 18 13 13 13 46 46 47 16 16 16 49 49 50 18 18 18 25 25 52 19 19 19 25 25 54 3 3 3 23 23 24 3 4 4 4 4 4 4 5 5 5 5 5 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 57 7 11 14 11 14 14 4 16 6 16 16 8 15 8 15 15 8 9 26 9 26 26 7 27 28 27 28 28 10 17 29 17 29 29 12 13 30 13 30 30 12 31 32 31 32 32 11 33 34 33 34 34 18 19 21 19 21 21 35 36 37 36 37 37 38 39 40 39 40 40 5 22 22 20 41 42 41 42 42 20 23 23 24 43 44 43 44 44 18 45 45 46 47 48 47 48 48 49 50 51 50 51 51 25 52 53 52 53 53 25 54 55 54 55 55 23 24 56 24 56 56 108.7433 101.1353 116.4936 107.5263 107.2151 112.624 111.5167 114.5557 113.1462 107.1189 122.1625 124.394 110.7023 116.6795 107.9758 126.2178 120.1815 104.5077 113.4081 105.5266 120.6094 105.3756 106.2445 102.839 109.5677 110.9156 112.6401 112.8803 107.9417 108.5921 110.8661 110.2922 109.5694 109.411 108.0952 113.1268 112.0623 105.2333 112.75 106.8864 106.0835 110.13 108.9381 111.1075 109.9148 109.1624 107.547 114.601 109.8017 109.2283 108.3669 108.3719 106.1228 110.2537 108.3625 111.6184 108.1401 108.7537 109.6478 111.3089 111.5819 110.3675 107.6223 108.7282 107.075 110.1906 112.1593 110.2808 108.0453 107.8203 108.2094 121.2488 121.3995 117.283 112.7702 110.0149 109.2743 109.5356 109.4251 105.566 122.8559 116.7697 120.3721 113.9779 108.3163 109.4892 108.8343 109.1214 106.8574 124.8208 116.6346 118.5444 111.3959 110.9185 111.6133 107.1603 107.2663 108.2873 109.6326 109.4437 111.4683 110.2478 105.3428 110.6421 112.1957 110.4171 111.1308 109.5369 106.669 106.6769 110.5321 110.9476 109.5107 108.597 110.2263 106.9609 106.0456 112.1381 109.7969 110.5779 109.3898 108.8446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 57 57 57 7 7 7 11 11 11 14 14 14 5 5 5 11 11 11 14 14 14 5 5 5 7 7 7 14 14 14 5 5 5 7 7 7 11 11 11 4 4 16 16 1 1 4 4 6 6 1 1 1 5 5 5 15 15 15 1 1 1 5 5 5 8 8 8 4 4 4 9 9 9 26 26 26 4 4 4 8 8 8 26 26 26 7 7 7 17 17 17 29 29 29 7 7 7 10 10 10 29 29 29 9 9 9 13 13 13 30 30 30 9 9 9 12 12 12 30 30 30 4 4 4 31 31 31 32 32 32 10 10 19 19 21 21 10 10 10 18 18 18 21 21 21 10 10 10 18 18 18 19 19 19 2 2 2 5 5 5 9 9 41 41 42 42 13 13 23 23 13 13 13 20 20 20 13 13 13 43 43 43 44 44 44 18 18 18 52 52 52 53 53 53 19 19 19 54 54 54 55 55 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 6 6 6 6 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 23 24 56 1 6 16 1 6 16 1 6 16 8 9 26 8 9 26 8 9 26 12 31 32 12 31 32 12 31 32 35 36 37 35 36 37 35 36 37 8 15 8 15 2 22 2 22 2 22 7 27 28 7 27 28 7 27 28 38 39 40 38 39 40 38 39 40 6 27 28 6 27 28 6 27 28 10 17 29 10 17 29 10 17 29 12 13 30 12 13 30 12 13 30 20 41 42 20 41 42 20 41 42 11 33 34 11 33 34 11 33 34 18 19 21 18 19 21 18 19 21 10 33 34 10 33 34 10 33 34 20 23 20 23 20 23 24 43 44 24 43 44 24 43 44 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 18 45 18 45 18 45 17 45 17 45 25 52 53 25 52 53 25 54 55 25 54 55 25 54 55 3 24 56 3 24 56 3 24 56 3 23 56 3 23 56 3 23 178.6614 57.8747 -63.2604 36.6886 -27.2778 179.6104 -79.1057 -143.0721 63.8161 154.938 90.9716 -62.1402 39.9519 173.1986 -70.9115 162.4293 -64.324 51.5659 -74.5383 58.7084 174.5982 170.495 49.8769 -68.4248 58.1399 -62.4781 179.2201 -65.574 173.8079 55.5061 -170.3092 -50.0607 68.8647 -59.7592 60.4892 179.4146 60.8351 -178.9165 -59.9911 4.875 -148.3451 157.232 4.0119 -178.5118 4.4615 38.0995 -138.9273 -110.314 72.6592 -44.0603 -164.0618 76.8709 19.9966 -100.0049 140.9278 175.1298 55.1283 -63.939 -78.0088 42.3983 163.0762 -149.1462 -28.7391 91.9387 60.575 -179.0179 -58.3401 -37.3967 80.4591 -156.9739 -166.4386 -48.5829 73.9842 73.576 -168.5682 -46.0012 58.5808 179.0064 -61.3017 -176.4393 -56.0138 63.6782 -56.8841 63.5415 -176.7666 -48.5644 -177.3805 67.7735 -169.7902 61.3936 -53.4523 71.8657 -56.9504 -171.7964 -163.7659 73.6276 -41.8358 -43.9227 -166.5292 78.0073 75.2356 -47.3709 -162.8344 47.8378 -74.3836 169.6291 176.2992 54.0778 -61.9095 -67.5177 170.2609 54.2736 -45.2301 -163.4037 75.7574 -174.2438 67.5826 -53.2563 69.095 -49.0786 -169.9175 -52.7496 70.2478 -175.007 67.2796 -169.7231 -54.9779 -174.9864 -51.989 62.7562 14.1164 -166.4271 132.4266 -48.1169 -108.5676 70.8889 170.3623 49.0696 -67.1101 50.8523 -70.4405 173.3798 -67.5853 171.122 54.9423 -168.3738 -49.0983 71.75 -46.5166 72.7589 -166.3928 71.54 -169.1846 -48.3362 -117.4235 3.6136 126.3348 59.5985 -179.3643 -56.6432 13.8966 -165.9195 136.7711 -43.045 -107.9483 72.2356 1.692 -178.4951 -177.7456 2.0673 51.2729 173.7704 -68.0557 -129.2562 -6.7587 111.4151 -57.3272 63.2045 -178.9535 63.6776 -175.7907 -57.9487 179.9441 -59.5242 58.3178 -175.2749 -53.4842 66.3767 61.7301 -176.4792 -56.6182 -53.3643 68.4263 -171.7127 174.8545 56.7243 -63.4637 52.929 -65.2012 174.6108 -63.9427 177.9271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2335999999998 AuxInfo=1/0/N:22,21,14,15,20,17,24,12,19,11,23,8,16,18,25,9,10,7,13,4,6,5,2,3,1/CRV:5.3,13.3,14.3,23.1/rA:57OO1OCCCCCCCCCCCCC3CC3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s1s5;s4;s6s7;s7;s9;s4;s10s11;s10;s4;s6;s2s5;s9;s13;s13;s17s18;s13;s16;s18;s19;s3s23s24;s7;s8;s8;s9;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s17;s17;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6136092 0.1090245 0.1005379 -9.94598 -9.94024 -9.91503 -9.91374 -9.89818 -9.89560 -9.89529 -9.89493 -9.89438 -9.89269 -9.89007 -9.88998 -9.88846 -9.88821 -9.88738 -9.88524 -9.88435 -9.88323 -9.88075 -9.87889 -1.02209 -0.97139 -0.94080 -0.79275 -0.77085 -0.72807 -0.72082 -0.70644 -0.68755 -0.68302 -0.67280 -0.65844 -0.63564 -0.61650 -0.61487 -0.59881 -0.56899 -0.55725 -0.54649 -0.52913 -0.51004 -0.50681 -0.48582 -0.46989 -0.46259 -0.44935 -0.43590 -0.43247 -0.42488 -0.41815 -0.41014 -0.40670 -0.40043 -0.39688 -0.39258 -0.38469 -0.37851 -0.37785 -0.37253 -0.36861 -0.36463 -0.35394 -0.34999 -0.34833 -0.34576 -0.34082 -0.33639 -0.33340 -0.33158 -0.32554 -0.31883 -0.31606 -0.31212 -0.30674 -0.30479 -0.30231 -0.29498 -0.28641 -0.28347 -0.28075 -0.26627 -0.26221 -0.25309 -0.24681 -0.24116 -0.22138 -0.21083 -0.20035 -0.19354 -0.07105 -0.00600 0.04982 0.05315 0.06745 0.07260 0.08014 0.08349 0.09155 0.09455 0.09504 0.10162 0.10997 0.11290 0.11690 0.12136 0.12311 0.12443 0.12994 0.13128 0.13731 0.13934 0.14106 0.14458 0.14724 0.15298 0.15453 0.15877 0.16246 0.16479 0.16809 0.16923 0.17283 0.17597 0.18128 0.18467 0.18955 0.19309 0.19510 0.19803 0.20356 0.20530 0.20662 0.20867 0.21414 0.21996 0.22385 0.22910 0.23090 0.23740 0.24248 0.24479 0.24930 0.25134 0.25504 0.26080 0.26570 0.26762 0.27702 0.27957 0.28522 0.29493 0.29682 0.29801 0.30807 0.31844 0.32044 0.32695 0.33043 0.33513 0.33880 0.34666 0.35048 0.36049 0.36577 0.37090 0.38120 0.38391 0.38761 0.39771 0.40338 0.40854 0.41614 0.41966 0.42204 0.42716 0.43455 0.43620 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H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 1.2729 -1.1864 -1.4652 2.2747 -175.7801 -142.4889 -154.2526 -9.3948 -3.8751 4.4937 -18.2729 15.0183 3.2546 -9.3948 -3.8751 4.4937 -10.2636 16.5851 -4.9064 -15.1162 -47.7787 -109.5058 29.3275 1.3782 -6.5889 -8.5549 -12493.4988 -1841.6357 -795.8292 -460.9671 -168.3554 60.4430 -21.8476 -33.0405 3.1360 -2087.2830 -2059.0279 -448.6889 147.9887 1.1384 -6.1652 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2335999999998 AuxInfo=1/0/N:22,21,14,15,20,17,24,12,19,11,23,8,16,18,25,9,10,7,13,4,6,5,2,3,1/CRV:5.3,13.3,14.3,23.1/rA:57OO1OCCCCCCCCCCCCC3CC3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s1s5;s4;s6s7;s7;s9;s4;s10s11;s10;s4;s6;s2s5;s9;s13;s13;s17s18;s13;s16;s18;s19;s3s23s24;s7;s8;s8;s9;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s17;s17;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5960954 0.1067514 0.0985714 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= 297 297 298 299 299 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 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= 23005 NPrTT= 115102 LenC2= 19784 LenP2D= 61687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.87D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 298 299 299 299 299 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1081.12520803913 -1081.33598002755 -0.210771988417 -1081.59579799550 -0.259817967953 -1080.64082402862 0.954973966886 -1081.58905633296 -0.948232304347 -1081.70207194920 -0.113015616238 -1081.70240026554 -0.000328316344 -1081.70264510808 -0.000244842533 -1081.70265616016 -0.000011052085 -1081.70282728352 -0.000171123364 -1081.70283935373 -0.000012070209 -1081.70283651191 0.000002841826 -1081.70283974505 -0.000003233143 -1081.70283986719 -0.000000122136 -1081.70283986872 -0.000000001536 -1081.70283986905 -0.000000000325 -1081.70283986917 -0.000000000120 -1081.70283986916 0.000000000010 -1081.70283987 18 1.077780275485e+03 -7.339307852665e+03 2.769823884289e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 402653184 MDV= 402450515 LenX= 402450515 LenY= 402351478 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.00797262e-01 -4.66749280e-01 -5.76443742e-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 8 8 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 1 0.010877784 -0.004270904 -0.082833040 -0.026457113 0.003047103 0.040790242 0.026396987 0.016145029 0.018021783 0.013348629 -0.012286655 -0.002791798 0.006159013 0.002577452 0.031316869 -0.009204773 0.015534771 0.038561835 -0.000362185 0.000564971 0.001515392 0.008288205 0.001912513 -0.005644455 0.000875157 -0.001560975 -0.005284227 0.001226430 0.000455611 0.004400562 0.004623690 -0.003581314 -0.002359980 0.002042048 0.002548178 0.002756557 -0.005157815 -0.002907670 -0.000977557 -0.001421133 0.002299792 -0.000772510 -0.011938799 0.012876839 0.005291220 0.008113555 -0.014722365 -0.019135870 -0.000430132 -0.001812885 0.003660475 0.003875689 -0.006907602 -0.004686254 -0.000379635 -0.001745077 -0.001402594 -0.005295073 0.004961551 0.000191303 0.000557362 -0.002130538 0.002223048 0.006637601 -0.002492383 -0.004532552 0.003654834 0.002557198 0.000209858 -0.007897480 -0.001848078 -0.000642719 -0.013181712 -0.007649543 0.003602132 -0.001361272 -0.004287158 -0.004148691 -0.002960225 0.003238068 0.006456952 0.001218813 0.007546330 -0.001917918 0.000956678 -0.001042844 0.008466889 0.002628562 0.003829556 -0.007048812 -0.001949184 0.003373686 -0.007106951 -0.002043060 -0.007629563 0.002845441 0.001611408 -0.001882899 0.007659568 0.004455145 -0.004261630 -0.003525795 0.006639084 -0.000433918 0.000160242 -0.003415044 0.004288122 0.002176590 -0.003773268 -0.004492225 0.000620816 -0.000608135 0.007902308 -0.002314041 -0.002787744 -0.003527487 -0.000957270 -0.002183737 0.000817556 0.006210306 -0.003923769 0.007201184 0.002188421 -0.005429383 0.002272496 -0.008646465 -0.003610563 0.003147221 -0.006421195 -0.004874312 -0.005236556 0.001870040 0.005755921 0.006501096 -0.000588690 0.006004756 0.001641423 0.000732263 -0.004156431 0.004297227 0.002728945 -0.002878831 -0.006985194 0.000032698 0.002674304 0.000086090 -0.006329814 -0.005202779 -0.006066523 0.002825032 -0.006977762 -0.001351302 -0.003556928 -0.001153486 0.005591208 -0.002065592 0.004977021 -0.006419728 0.005958010 0.002663596 0.002284299 0.007111701 0.003112646 -0.005177275 -0.006739446 -0.009289457 0.002951508 -0.010255367 0.010929377 -0.009740098 -0.007898657 0.082833040 0.010233568 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1081.73076751211 -1081.73098129517 -0.000213783063 -1081.73098439329 -0.000003098115 -1081.73098641409 -0.000002020809 -1081.73131034375 -0.000323929657 -1081.73131809838 -0.000007754626 -1081.73131614296 0.000001955422 -1081.73131839739 -0.000002254430 -1081.73131846528 -0.000000067897 -1081.73131846770 -0.000000002420 -1081.73131846822 -0.000000000517 -1081.73131846828 -0.000000000061 -1081.73131846831 -0.000000000027 -1081.73131847 13 1.076181794727e+03 -7.280900234764e+03 2.741785182349e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 402653184 MDV= 402450515 LenX= 402450515 LenY= 402351478 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.773074 -18.758795 -18.752237 -9.995903 -9.973358 -9.961780 -9.944456 -9.918258 -9.914135 -9.904267 -9.903734 -9.898314 -9.898057 -9.897869 -9.896357 -9.896244 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0.140395 0.144397 0.149132 0.153650 0.154867 0.158748 0.162816 0.166701 0.169048 0.173347 0.176654 0.178909 0.180970 0.182821 0.188659 0.192353 0.193772 0.200539 0.203527 0.210742 0.213207 0.215678 0.216960 0.222763 0.223506 0.228674 0.233234 0.234945 0.240585 0.245320 0.247192 0.252364 0.259482 0.261245 0.266189 0.275601 0.280977 0.285158 0.286497 0.292489 0.308156 0.309644 0.312823 0.318330 0.322724 0.324451 0.334513 0.340414 0.344812 0.349863 0.356719 0.360869 0.368932 0.373688 0.377997 0.387869 0.391311 0.396979 0.401743 0.410780 0.415582 0.418740 0.420053 0.431049 0.433828 0.437208 0.441415 0.450442 0.456041 0.466470 0.472265 0.477446 0.478825 0.492494 0.496838 0.502199 0.510747 0.512638 0.516360 0.524000 0.532946 0.544054 0.552459 0.555368 0.566515 0.572287 0.574825 0.587069 0.602786 0.608277 0.612597 0.631720 0.641155 0.649129 0.654851 0.669278 0.690308 0.706930 0.729012 0.742908 0.750664 0.770396 0.783921 0.795524 0.808166 0.822543 0.842744 0.858736 0.867285 0.877993 0.883718 0.891465 0.899347 0.903438 0.916975 0.918786 0.927461 0.938220 0.951940 0.960665 0.972698 0.981048 0.992821 1.004017 1.009292 1.023017 1.031777 1.035274 1.045674 1.055405 1.063524 1.067925 1.087826 1.094197 1.100657 1.107917 1.114391 1.128763 1.137817 1.141728 1.157292 1.162425 1.169787 1.179422 1.181353 1.189673 1.197715 1.198663 1.215760 1.224627 1.233385 1.251653 1.267816 1.280386 1.297808 1.302472 1.325954 1.351025 1.358435 1.362469 1.427568 1.441952 1.465303 1.476134 1.502789 1.525519 1.612840 1.665874 1.696825 1.760957 1.779228 22.381602 22.467601 22.535785 22.544324 22.578165 22.605900 22.612852 22.623119 22.633137 22.639244 22.650637 22.658428 22.669480 22.681489 22.692974 22.707289 22.710746 22.721876 22.763040 22.773711 22.784180 22.802738 41.538318 41.540009 41.568151 29.116994 29.116801 29.118240 15.955648 15.957402 15.954357 15.960523 15.957468 15.958490 15.955149 15.955509 15.958090 15.956631 15.955151 15.955676 15.954417 15.956863 15.956372 15.956419 15.956792 15.956758 15.954968 15.955320 15.955646 15.955316 2.237347 2.626466 2.520415 1.331077 1.422717 1.457637 1.438945 1.464763 1.602158 1.480130 1.459783 1.436466 1.467435 1.543804 1.498257 1.448538 1.427465 1.444691 1.354376 1.653925 1.391357 1.421793 1.229209 1.283553 1.411424 1.284747 1.360632 1.109744 1.130682 1.229375 1.211838 1.178418 1.153592 1.120345 1.303430 1.147863 1.189038 1.385443 1.073398 1.357716 1.213013 1.178291 1.112978 1.163664 1.336803 1.294297 1.223561 1.244171 1.226158 1.531490 1.627884 1.441958 1.416501 1.308996 1.332462 1.417355 1.358605 1.336664 1.296394 1.447559 1.469025 1.550983 1.799908 1.610217 1.525881 2.191572 2.131047 1.273189 2.349281 2.068824 1.431246 2.242291 2.066049 1.512680 1.061980 1.281161 1.101509 1.205550 1.213174 1.129714 1.023614 1.230737 1.176326 1.138207 1.213126 1.153218 1.076852 1.184848 1.175541 1.108603 1.195759 1.157051 1.394237 1.365131 1.178336 1.216817 1.412696 1.509006 1.167785 1.371026 1.424498 1.217583 1.330833 1.342514 1.171595 1.223770 1.243596 1.456649 1.357679 1.195209 1.443149 1.308232 1.456681 1.318051 1.546011 1.445494 1.539540 1.514688 1.360289 1.387764 1.447607 1.574148 1.562137 1.470959 1.484606 1.635855 1.498644 1.460578 1.596840 1.554468 1.759678 1.583274 1.470511 1.498379 1.593179 1.807093 1.625642 1.689352 1.787215 1.606504 1.650587 1.816757 1.757553 1.772750 1.772554 1.854580 1.957098 2.195876 2.195851 2.340381 2.054680 2.397544 1.921427 2.317771 2.121068 2.370032 2.288051 2.567102 1.957900 2.249891 2.397566 1.980144 1.795856 2.425489 2.410409 2.779696 2.144915 1.894614 1.946426 2.127365 1.982296 2.064592 2.281327 1.982702 2.004510 2.152251 2.097545 2.059731 2.309173 2.076826 2.025314 2.008523 2.034858 2.117340 2.176912 2.119773 2.418887 2.426856 1.991104 1.917864 2.206882 2.184644 2.137123 2.185299 2.270280 2.409798 2.435176 2.638950 2.421796 2.470887 2.651577 2.727405 2.444629 2.875186 2.785275 2.731645 2.845115 2.873491 2.775784 2.866613 2.942037 2.902322 2.960018 3.011865 2.873721 2.969963 2.918294 2.861684 2.950068 2.890807 2.921319 3.000256 2.703730 2.758015 2.658613 2.689589 2.805357 2.731997 2.902997 2.872703 2.736635 2.752895 2.769496 2.854794 2.783568 2.785819 2.724558 2.768494 2.755758 2.769861 2.800084 2.740226 2.762485 2.901380 2.776496 2.786297 2.900223 2.782727 2.739377 2.813361 3.073516 2.898282 2.914799 2.956213 2.957249 3.220158 3.195299 3.152844 3.131407 3.503634 3.389767 5.040572 5.283214 4.807962 57.420869 57.417819 57.412930 57.413311 57.410831 57.401689 57.409504 57.387600 57.405109 57.395094 57.403858 57.394938 57.391822 57.392749 57.393568 57.381723 57.395756 57.393921 57.398171 57.400049 57.393968 57.404714 105.844861 105.845007 105.842017 1.076181794727D+03 PT22863.400S 2017-07-27T06:43:51.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 H 1S|2S|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 1.13253 0.85904 0.96284 0.95751 1.35195 1.01856 1.01745 0.43696 0.23221 0.27596 1.13248 0.85916 0.97324 0.87096 1.12212 1.19386 1.07230 0.32307 0.38858 0.24602 1.13228 0.85950 0.94177 0.90763 1.01160 1.23540 1.22230 0.26300 0.42899 0.42284 1.17429 0.81376 0.71967 0.54225 0.85133 0.89015 0.86460 -0.12304 -0.02829 -0.15604 1.17422 0.81359 0.75255 0.52482 0.94688 0.89857 0.77473 0.04735 -0.06294 0.08273 1.17431 0.81376 0.75937 0.41803 0.94606 0.87378 0.75414 -0.02017 -0.07337 0.00483 1.17426 0.81390 0.71436 0.64048 0.87918 0.84802 0.91590 0.04826 0.03969 0.12347 1.17419 0.81408 0.72057 0.65295 0.86500 0.91166 0.92915 0.09003 0.18061 0.30264 1.17426 0.81389 0.71780 0.59516 0.86773 0.86444 0.90904 0.05631 0.05394 0.14728 1.17434 0.81395 0.71661 0.62507 0.85401 0.85777 0.89676 0.01640 0.04616 0.10322 1.17424 0.81406 0.71872 0.67379 0.87105 0.89816 0.91284 0.12015 0.16247 0.23007 1.17423 0.81408 0.71775 0.66186 0.86379 0.88788 0.92668 0.09446 0.18579 0.23343 1.17434 0.81373 0.71415 0.63304 0.86262 0.86360 0.85345 -0.02512 -0.06919 -0.09453 1.17418 0.81419 0.72007 0.73429 0.93732 0.93017 0.86655 0.24603 0.26730 0.15129 1.17413 0.81423 0.72576 0.70636 0.89801 0.92783 0.93914 0.17171 0.20479 0.23892 1.17455 0.81361 0.79149 0.37516 0.82609 0.83285 0.83149 0.13916 0.11475 0.04797 1.17420 0.81410 0.72338 0.65815 0.88592 0.90013 0.91731 0.05791 0.15735 0.21015 1.17440 0.81387 0.74811 0.39039 0.89224 0.91352 0.77295 -0.13598 -0.24041 0.17846 1.17426 0.81408 0.72097 0.65291 0.86840 0.90423 0.90189 0.07246 0.21322 0.21126 1.17437 0.81396 0.74245 0.58354 0.90276 0.93639 0.77773 0.16060 0.14229 0.26884 1.17420 0.81417 0.72191 0.73297 0.93063 0.92073 0.87474 0.26709 0.24472 0.16692 1.17415 0.81423 0.73091 0.69267 0.94235 0.90336 0.91565 0.22622 0.18167 0.18714 1.17419 0.81408 0.72200 0.68226 0.87993 0.91856 0.90931 0.11850 0.23305 0.22145 1.17424 0.81411 0.72331 0.63231 0.87813 0.88224 0.92683 0.15650 0.11253 0.20464 1.17439 0.81409 0.74530 0.51379 0.72796 0.90942 0.93182 -0.01643 0.04381 0.20967 0.51695 0.22740 0.51572 0.24751 0.51713 0.25121 0.52507 0.21118 0.51975 0.27341 0.51829 0.25071 0.52091 0.26786 0.52302 0.24737 0.52131 0.25478 0.51774 0.24176 0.51488 0.24391 0.51447 0.25305 0.51396 0.26877 0.51111 0.25114 0.51068 0.25362 0.51854 0.26276 0.51679 0.25841 0.51892 0.26686 0.52041 0.25957 0.52210 0.25472 0.51680 0.24864 0.51643 0.25210 0.51717 0.25927 0.51397 0.23221 0.50795 0.24311 0.50596 0.23670 0.51646 0.24447 0.51413 0.25287 0.51641 0.25093 0.51978 0.28513 0.52519 0.26526 0.50002 0.16650 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 O O 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 H -0.245001 -0.181781 -0.425295 0.451316 0.047487 0.349250 -0.197537 -0.640872 -0.199852 -0.104299 -0.575556 -0.559970 0.273919 -0.841390 -0.800893 0.052867 -0.498603 0.492464 -0.533692 -0.502916 -0.848085 -0.768361 -0.673339 -0.504832 -0.053824 0.255653 0.236773 0.231662 0.263748 0.206840 0.231000 0.211238 0.229609 0.223910 0.240498 0.241213 0.232482 0.217266 0.237756 0.235696 0.218699 0.224801 0.214219 0.220016 0.223181 0.234553 0.231474 0.223565 0.253819 0.248934 0.257344 0.239066 0.233001 0.232664 0.195087 0.209552 0.333479 0.00000 -9.96178 -9.94446 -9.91826 -9.91413 -9.90427 -9.90373 -9.89831 -9.89806 -9.89787 -9.89636 -9.89624 -9.89446 -9.89318 -9.89314 -9.89051 -9.88873 -9.88854 -9.88761 -9.88126 -9.87654 -0.96993 -0.95090 -0.91894 -0.78507 -0.76296 -0.72134 -0.71570 -0.69898 -0.68516 -0.67821 -0.67025 -0.65277 -0.62963 -0.61291 -0.60933 -0.59665 -0.56510 -0.54890 -0.54098 -0.52700 -0.50514 -0.50318 -0.48052 -0.46183 -0.45544 -0.43797 -0.43184 -0.42758 -0.41907 -0.40993 -0.40553 -0.40337 -0.39638 -0.39165 -0.38426 -0.38241 -0.37540 -0.37218 -0.36844 -0.36656 -0.36214 -0.35338 -0.34940 -0.34685 -0.33976 -0.33685 -0.33328 -0.33058 -0.32756 -0.31674 -0.31401 -0.31265 -0.31041 -0.30378 -0.30116 -0.29831 -0.29181 -0.28454 -0.28201 -0.27710 -0.26410 -0.26354 -0.25635 -0.24836 -0.24066 -0.22166 -0.21272 -0.19896 -0.19726 -0.07642 -0.00945 0.03602 0.04372 0.04607 0.06787 0.07273 0.08045 0.08674 0.08839 0.09438 0.09802 0.10702 0.10899 0.10995 0.11380 0.12115 0.12397 0.12657 0.13066 0.13188 0.13517 0.13678 0.13762 0.14040 0.14440 0.14913 0.15365 0.15487 0.15875 0.16282 0.16670 0.16905 0.17335 0.17665 0.17891 0.18097 0.18282 0.18866 0.19235 0.19377 0.20054 0.20353 0.21074 0.21321 0.21568 0.21696 0.22276 0.22351 0.22867 0.23323 0.23494 0.24059 0.24532 0.24719 0.25236 0.25948 0.26125 0.26619 0.27560 0.28098 0.28516 0.28650 0.29249 0.30816 0.30964 0.31282 0.31833 0.32272 0.32445 0.33451 0.34041 0.34481 0.34986 0.35672 0.36087 0.36893 0.37369 0.37800 0.38787 0.39131 0.39698 0.40174 0.41078 0.41558 0.41874 0.42005 0.43105 0.43383 0.43721 0.44141 0.45044 0.45604 0.46647 0.47226 0.47745 0.47882 0.49249 0.49684 0.50220 0.51075 0.51264 0.51636 0.52400 0.53295 0.54405 0.55246 0.55537 0.56652 0.57229 0.57482 0.58707 0.60279 0.60828 0.61260 0.63172 0.64115 0.64913 0.65485 0.66928 0.69031 0.70693 0.72901 0.74291 0.75066 0.77040 0.78392 0.79552 0.80817 0.82254 0.84274 0.85874 0.86729 0.87799 0.88372 0.89146 0.89935 0.90344 0.91698 0.91879 0.92746 0.93822 0.95194 0.96067 0.97270 0.98105 0.99282 1.00402 1.00929 1.02302 1.03178 1.03527 1.04567 1.05541 1.06352 1.06792 1.08783 1.09420 1.10066 1.10792 1.11439 1.12876 1.13782 1.14173 1.15729 1.16243 1.16979 1.17942 1.18135 1.18967 1.19772 1.19866 1.21576 1.22463 1.23338 1.25165 1.26782 1.28039 1.29781 1.30247 1.32595 1.35102 1.35844 1.36247 1.42757 1.44195 1.46530 1.47613 1.50279 1.52552 1.61284 1.66587 1.69683 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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 H 1S|2S|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 1.13270 0.85892 0.97095 0.98415 1.35424 1.02032 0.93955 0.46130 0.27397 0.29856 1.13254 0.85913 0.97707 0.86869 1.21756 1.06234 1.08426 0.41279 0.32811 0.26423 1.13237 0.85943 0.94585 0.92407 0.97881 1.21430 1.23897 0.26455 0.43597 0.45264 1.17436 0.81377 0.71775 0.58125 0.82841 0.88246 0.86312 -0.09757 -0.02076 -0.12382 1.17446 0.81359 0.74714 0.61265 0.92454 0.88210 0.72425 0.06191 -0.10993 0.07422 1.17451 0.81375 0.75705 0.47823 0.92909 0.85133 0.71843 -0.02806 -0.08140 0.03224 1.17430 0.81391 0.71370 0.64626 0.87034 0.84087 0.91694 0.03272 0.03282 0.10279 1.17425 0.81408 0.72004 0.67013 0.85060 0.90561 0.92174 0.09108 0.18422 0.29700 1.17429 0.81390 0.71588 0.61478 0.86193 0.85983 0.90245 0.06322 0.04755 0.14647 1.17436 0.81396 0.71604 0.62944 0.85317 0.85603 0.89192 0.00850 0.03721 0.11375 1.17428 0.81410 0.71748 0.69008 0.86182 0.89260 0.90703 0.11476 0.16147 0.21748 1.17426 0.81411 0.71710 0.67272 0.86072 0.88308 0.91935 0.10352 0.18331 0.21877 1.17437 0.81373 0.71320 0.64171 0.86153 0.85864 0.84800 -0.03094 -0.05940 -0.08792 1.17421 0.81422 0.71888 0.73730 0.93130 0.93582 0.85254 0.23162 0.27439 0.14615 1.17418 0.81427 0.72281 0.73057 0.88794 0.92017 0.93003 0.17733 0.20739 0.22886 1.17467 0.81370 0.79073 0.40625 0.83559 0.76618 0.84233 0.13177 0.13313 0.04747 1.17425 0.81413 0.72118 0.67852 0.87708 0.89434 0.90695 0.07352 0.16118 0.19951 1.17444 0.81389 0.74811 0.40780 0.88704 0.90458 0.76824 -0.12982 -0.23989 0.17615 1.17430 0.81409 0.72030 0.66483 0.85768 0.89935 0.89597 0.07442 0.20970 0.20716 1.17441 0.81399 0.74204 0.59942 0.89422 0.92489 0.77599 0.14747 0.13875 0.27269 1.17424 0.81419 0.72068 0.74350 0.92552 0.91554 0.86649 0.26592 0.24129 0.16496 1.17420 0.81424 0.72850 0.70952 0.90090 0.93331 0.90150 0.19326 0.22181 0.18357 1.17424 0.81409 0.72132 0.69150 0.87213 0.91264 0.90282 0.11757 0.22524 0.22539 1.17428 0.81415 0.72177 0.64627 0.86873 0.87538 0.92194 0.14540 0.11012 0.19738 1.17448 0.81409 0.74315 0.53623 0.70689 0.89891 0.92279 -0.01252 0.05096 0.20679 0.51297 0.23261 0.51122 0.25778 0.51199 0.25653 0.51878 0.23070 0.51464 0.28561 0.51307 0.26723 0.51398 0.26963 0.51806 0.25125 0.51705 0.26639 0.51460 0.26308 0.51280 0.27207 0.50672 0.22213 0.50747 0.26028 0.51015 0.26163 0.50669 0.26360 0.51369 0.27068 0.51030 0.27352 0.51366 0.27877 0.51627 0.26750 0.51618 0.27096 0.51370 0.25792 0.51248 0.26154 0.51269 0.26569 0.50131 0.24319 0.50641 0.24795 0.50406 0.24836 0.51341 0.25008 0.50943 0.26509 0.51232 0.26574 0.51388 0.29257 0.51685 0.28463 0.49073 0.17931 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 O O 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 H -0.294651 -0.206726 -0.446946 0.381037 0.095065 0.354835 -0.144653 -0.628756 -0.200309 -0.094388 -0.551094 -0.546941 0.267090 -0.816423 -0.793548 0.058178 -0.500663 0.489459 -0.517809 -0.483872 -0.832341 -0.760814 -0.656937 -0.475418 -0.041771 0.254426 0.231000 0.231475 0.250511 0.199752 0.219697 0.216395 0.230686 0.216559 0.222322 0.215127 0.271151 0.232256 0.228226 0.229710 0.215626 0.216177 0.207565 0.216228 0.212862 0.228375 0.225971 0.221616 0.255494 0.245635 0.247581 0.236509 0.225483 0.221936 0.193552 0.198522 0.329970 0.00000 -8.21868624e-02 2.62154655e-01 -5.82985333e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2089 0.6663 -1.4818 1.6381 -160.8843 -148.8560 -155.3221 -20.6721 -3.5086 6.6167 -5.8635 6.1648 -0.3013 -20.6721 -3.5086 6.6167 -110.1695 57.0009 -6.9305 1.3041 -15.1745 -94.3897 18.5696 12.2668 -16.1953 -20.8405 -11984.7825 -1877.1765 -845.0205 -804.2705 -286.9074 -137.3693 46.3859 -79.3103 56.6322 -2271.9905 -2118.0127 -461.0146 192.9766 26.4002 -56.2624 0 -1081.7313185 4.006E-9 2.196E-5 -4.3593572,4.5833455,-0.2239883,-15.3691983,-2.6085438,4.9193605 C01 [X(C22H32O3)] -0.0821869 0.2621547 -0.5829853 @ -0.000020269 -0.000033196 -0.000011844 0.000023578 0.000022111 -0.000050911 -0.000000043 0.000016943 -0.000019929 0.000062155 -0.000049951 -0.000010414 -0.000065976 0.000132774 -0.000055989 0.000058297 -0.000047415 0.000063982 -0.000013670 -0.000006528 -0.000000232 0.000015432 0.000017304 0.000007575 0.000001147 -0.000002670 0.000003154 -0.000001900 -0.000008007 -0.000001685 -0.000013423 0.000016289 0.000014264 0.000001992 0.000003274 -0.000005700 0.000000174 -0.000003926 -0.000001802 -0.000033731 0.000027825 -0.000008785 -0.000013484 0.000014420 -0.000021956 0.000014089 -0.000042941 0.000060738 -0.000005325 -0.000004826 -0.000000737 0.000005767 0.000005536 -0.000003451 -0.000003288 -0.000000950 0.000007216 -0.000001745 -0.000005693 -0.000001084 -0.000003427 0.000003728 0.000001929 -0.000019920 0.000115214 -0.000016232 -0.000002386 -0.000003313 0.000006339 0.000005147 0.000003340 -0.000002185 -0.000001055 -0.000010894 0.000004629 0.000003939 -0.000002255 0.000000253 -0.000003094 -0.000000810 -0.000009564 -0.000004113 -0.000002972 -0.000005053 0.000000637 0.000002934 0.000002061 -0.000000185 -0.000001820 0.000000467 0.000002317 -0.000004824 0.000002806 -0.000001636 0.000003509 -0.000000189 0.000000005 0.000000569 0.000005709 0.000000148 0.000001034 0.000005791 -0.000002471 0.000000393 0.000012361 0.000007675 0.000004914 -0.000000843 0.000004266 -0.000014191 -0.000002847 -0.000003202 -0.000008561 -0.000014031 0.000001776 0.000009714 0.000015937 -0.000001154 0.000004031 -0.000007154 0.000000241 0.000001144 -0.000003180 0.000003383 0.000001552 -0.000002415 0.000002433 -0.000004533 0.000001586 0.000002215 0.000001360 0.000004140 -0.000000434 -0.000000611 -0.000004676 0.000000892 0.000002532 0.000000909 0.000001201 0.000002733 0.000000315 -0.000002386 0.000002308 0.000001819 0.000000840 -0.000054194 0.000011857 -0.000000972 -0.000039380 -0.000024366 0.000003358 -0.000049742 0.000024103 0.000000857 -0.000000561 -0.000001712 -0.000000552 0.000001630 0.000000475 -0.000001503 -0.000000879 0.000003531 0.000000620 -0.000002620 0.000004191 0.000001536 0.000003867 0.000004364 -0.000004778 -0.000014720 0.000016467 312.2335999999998 AuxInfo=1/0/N:22,21,14,15,20,17,24,12,19,11,23,8,16,18,25,9,10,7,13,4,6,5,2,3,1/CRV:5.3,13.3,14.3,23.1/rA:57OO1OCCCCCCCCCCCCC3CC3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s1s5;s4;s6s7;s7;s9;s4;s10s11;s10;s4;s6;s2s5;s9;s13;s13;s17s18;s13;s16;s18;s19;s3s23s24;s7;s8;s8;s9;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s17;s17;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000102184 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C22H32O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.2335999999998 0 1 AuxInfo=1/0/N:22,21,14,15,20,17,24,12,19,11,23,8,16,18,25,9,10,7,13,4,6,5,2,3,1/CRV:5.3,13.3,14.3,23.1/rA:57OO1OCCCCCCCCCCCCC3CC3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s1s5;s4;s6s7;s7;s9;s4;s10s11;s10;s4;s6;s2s5;s9;s13;s13;s17s18;s13;s16;s18;s19;s3s23s24;s7;s8;s8;s9;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s17;s17;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16687.inp" -scrdir="/scratch/" chk=000102184-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000102184 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 16 16 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 1 15.9949146 15.9949146 15.9949146 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 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 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 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| 0.000541 0.000108 0.094900 0.021638 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.578889e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2381.2019461327 314 728 314 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F C22H32O3 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 0 312.2335999999998 AuxInfo=1/0/N:22,21,14,15,20,17,24,12,19,11,23,8,16,18,25,9,10,7,13,4,6,5,2,3,1/CRV:5.3,13.3,14.3,23.1/rA:57OO1OCCCCCCCCCCCCC3CC3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s1s5;s4;s6s7;s7;s9;s4;s10s11;s10;s4;s6;s2s5;s9;s13;s13;s17s18;s13;s16;s18;s19;s3s23s24;s7;s8;s8;s9;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s17;s17;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5960954 0.1067514 0.0985714 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= 23005 NPrTT= 115102 LenC2= 19784 LenP2D= 61687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.87D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 298 299 299 299 299 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1081.17348831489 -1081.37194668243 -0.198458367547 -1081.58219539491 -0.210248712472 -1080.04110483897 1.541090555937 -1081.53615420381 -1.495049364844 -1081.72786482452 -0.191710620710 -1081.73056291773 -0.002698093204 -1081.73124181939 -0.000678901667 -1081.73133315167 -0.000091332279 -1081.73126131412 0.000071837556 -1081.73126910448 -0.000007790363 -1081.73126340543 0.000005699047 -1081.73127340855 -0.000010003121 -1081.73127372797 -0.000000319414 -1081.73127373568 -0.000000007714 -1081.73127373591 -0.000000000231 -1081.73127373601 -0.000000000098 -1081.73127373594 0.000000000075 -1081.73127374 18 1.076182026878e+03 -7.280900576332e+03 2.741785329585e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318748 IEndB= 318748 NGot= 402653184 MDV= 402449987 LenX= 402449987 LenY= 402350950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652296 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 174 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 2.87D+02 6.79D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 6.76D+01 2.34D+00. 171 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 1.21D-01 2.99D-02. 171 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 3.81D-05 4.56D-04. 81 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 2.88D-09 3.18D-06. 5 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 3.56D-13 4.22D-08. 3 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 1.63D-15 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 773 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.532 -6.770 228.287 2.634 -0.987 183.254 388.809 -15.912 420.419 7.441 -23.658 369.874 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15294S 2017-07-27T07:48:06.000+02:00 -18.77306 -18.75880 -18.75224 -9.99591 -9.97336 -9.96178 -9.94446 -9.91826 -9.91412 -9.90427 -9.90373 -9.89828 -9.89806 -9.89787 -9.89635 -9.89624 -9.89445 -9.89319 -9.89314 -9.89050 -9.88871 -9.88854 -9.88762 -9.88127 -9.87654 -0.96993 -0.95090 -0.91894 -0.78506 -0.76296 -0.72134 -0.71570 -0.69898 -0.68516 -0.67821 -0.67025 -0.65277 -0.62963 -0.61291 -0.60933 -0.59665 -0.56510 -0.54889 -0.54097 -0.52700 -0.50514 -0.50318 -0.48052 -0.46183 -0.45544 -0.43797 -0.43184 -0.42758 -0.41907 -0.40993 -0.40553 -0.40337 -0.39638 -0.39165 -0.38426 -0.38241 -0.37540 -0.37218 -0.36844 -0.36656 -0.36214 -0.35338 -0.34940 -0.34685 -0.33976 -0.33685 -0.33327 -0.33058 -0.32756 -0.31674 -0.31401 -0.31265 -0.31041 -0.30378 -0.30116 -0.29831 -0.29181 -0.28454 -0.28201 -0.27709 -0.26410 -0.26353 -0.25634 -0.24835 -0.24066 -0.22165 -0.21272 -0.19896 -0.19726 -0.07642 -0.00946 0.03602 0.04373 0.04607 0.06787 0.07273 0.08045 0.08675 0.08839 0.09438 0.09803 0.10702 0.10899 0.10995 0.11380 0.12115 0.12397 0.12658 0.13066 0.13188 0.13517 0.13677 0.13763 0.14040 0.14440 0.14914 0.15365 0.15486 0.15875 0.16282 0.16671 0.16905 0.17334 0.17666 0.17891 0.18098 0.18282 0.18866 0.19235 0.19378 0.20053 0.20352 0.21075 0.21320 0.21568 0.21695 0.22276 0.22350 0.22867 0.23323 0.23494 0.24058 0.24531 0.24720 0.25236 0.25948 0.26124 0.26619 0.27560 0.28098 0.28516 0.28651 0.29250 0.30814 0.30965 0.31282 0.31832 0.32271 0.32444 0.33451 0.34040 0.34481 0.34986 0.35671 0.36085 0.36893 0.37368 0.37799 0.38787 0.39131 0.39697 0.40174 0.41077 0.41558 0.41874 0.42005 0.43104 0.43383 0.43720 0.44141 0.45044 0.45602 0.46647 0.47226 0.47745 0.47883 0.49252 0.49684 0.50220 0.51073 0.51266 0.51635 0.52398 0.53296 0.54407 0.55247 0.55538 0.56654 0.57227 0.57481 0.58706 0.60279 0.60828 0.61258 0.63173 0.64113 0.64913 0.65486 0.66932 0.69030 0.70693 0.72899 0.74289 0.75067 0.77040 0.78393 0.79552 0.80817 0.82252 0.84275 0.85874 0.86729 0.87800 0.88370 0.89146 0.89934 0.90344 0.91697 0.91878 0.92745 0.93821 0.95195 0.96067 0.97269 0.98107 0.99282 1.00401 1.00930 1.02301 1.03178 1.03528 1.04567 1.05540 1.06352 1.06793 1.08782 1.09419 1.10066 1.10792 1.11438 1.12877 1.13782 1.14173 1.15730 1.16243 1.16979 1.17942 1.18136 1.18967 1.19772 1.19866 1.21576 1.22462 1.23339 1.25164 1.26781 1.28039 1.29781 1.30247 1.32595 1.35103 1.35843 1.36247 1.42756 1.44196 1.46530 1.47615 1.50280 1.52552 1.61283 1.66588 1.69680 1.76095 1.77923 22.38160 22.46760 22.53578 22.54432 22.57817 22.60590 22.61285 22.62312 22.63314 22.63925 22.65064 22.65842 22.66948 22.68149 22.69297 22.70730 22.71075 22.72189 22.76304 22.77371 22.78417 22.80275 41.53832 41.54001 41.56816 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 O O 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 H -0.294655 -0.206698 -0.446919 0.381027 0.095044 0.354767 -0.144064 -0.628861 -0.201278 -0.093903 -0.551233 -0.546938 0.267804 -0.816471 -0.793519 0.058172 -0.500501 0.489294 -0.518317 -0.483911 -0.832632 -0.760859 -0.656995 -0.475095 -0.041935 0.254333 0.231010 0.231467 0.250721 0.199588 0.219714 0.216409 0.230628 0.216567 0.222343 0.215133 0.271153 0.232256 0.228212 0.229708 0.215602 0.216168 0.207599 0.216254 0.212912 0.228445 0.226019 0.221658 0.255506 0.245652 0.247597 0.236521 0.225558 0.221880 0.193524 0.198561 0.329976 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 O O O C C C C C C C C C C C C C C C C C C C C C C -0.294655 -0.206698 -0.116943 0.381027 0.095044 0.354767 0.110270 -0.166383 0.049443 0.105685 -0.115110 -0.099743 0.267804 -0.107842 -0.103343 0.058172 -0.068730 0.489294 -0.094464 -0.270999 -0.156511 -0.012105 -0.194916 -0.059692 0.156625 0.00000 -8.20847122e-02 3.11814618e-01 -5.57928109e-01 2.91532004e+02 -6.77041759e+00 2.28287231e+02 2.63351965e+00 -9.87427844e-01 1.83254498e+02 -20.6747 -7.6102 -5.3441 -0.0005 0.0003 0.0008 26.3808 31.6237 48.5043 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 26.1770 31.5638 48.3786 75.0399 85.3734 98.7060 118.9589 130.7435 134.5486 150.7501 162.3646 176.2337 188.5549 208.7919 210.8236 230.2846 239.0070 263.6620 269.8973 280.7333 285.7273 296.8305 300.4663 316.9457 323.1653 334.1277 349.9533 380.4282 395.5056 407.7715 428.6935 436.0986 446.5302 459.0956 473.1319 491.6920 501.5290 506.2491 534.2204 555.4447 572.6678 590.6638 592.1798 622.5331 655.3278 695.7789 697.1934 723.6642 780.3843 796.4690 800.7760 816.4679 832.3013 840.5684 872.0268 883.3844 894.2469 910.9590 917.3309 933.4745 937.1161 948.5122 968.6125 981.8182 982.5141 991.2389 999.3961 1006.1539 1014.1605 1017.2678 1023.2489 1030.0907 1048.1003 1062.6787 1073.2129 1075.8189 1100.9441 1107.4971 1125.0168 1133.0545 1137.0985 1140.0447 1152.5328 1155.4561 1163.0657 1184.2808 1184.9349 1194.5671 1209.6860 1216.5288 1231.0314 1235.1864 1243.7653 1261.4603 1262.6604 1268.6671 1287.0367 1288.3621 1294.9931 1296.2219 1313.6563 1325.3174 1327.9118 1335.1164 1340.5748 1343.2030 1347.6956 1350.9525 1357.7293 1362.4731 1367.2879 1369.8323 1383.3937 1389.8168 1395.3122 1399.5934 1430.1316 1438.2626 1450.1395 1455.5692 1456.9874 1460.3547 1462.7921 1463.2832 1468.4503 1470.1749 1471.5748 1480.7093 1483.4811 1485.9052 1492.7713 1603.8225 1684.4858 2920.4619 2929.4433 2931.3331 2962.0435 2964.8363 2969.3172 2973.6235 2975.6887 2979.3602 2980.6347 2985.9226 2988.8421 2990.7119 2992.5715 2993.5788 3000.8729 3026.1900 3030.4771 3041.9494 3046.7760 3052.7059 3053.4250 3070.1045 3072.3856 3076.0171 3077.1088 3079.2551 3084.9595 3101.5664 3106.3543 3127.8673 3552.5451 5.3802 4.9544 3.2442 3.7902 4.4991 3.1146 1.0939 2.1333 1.5553 1.1758 2.6186 1.3787 4.2144 2.6233 2.4935 1.8862 2.5888 2.7353 2.4149 2.4788 2.3934 2.3820 1.3895 2.6712 2.4193 2.7020 2.9195 3.0620 3.3361 3.3253 3.2728 3.7592 3.2360 2.0142 3.9003 3.4500 5.6377 3.4864 2.8312 3.2184 3.7228 2.8282 3.1866 3.6698 2.8808 3.7250 4.0774 2.9729 2.8832 2.1999 2.7198 1.7855 1.7753 2.5244 2.1366 1.7404 2.3247 1.8714 1.9937 1.9140 1.8887 1.8189 1.8520 2.0552 2.0356 2.0653 2.7776 2.0972 2.0160 1.8947 1.8215 1.9860 1.9657 2.1162 2.1520 2.9534 1.9172 1.6498 1.9029 1.5913 2.0896 2.2726 1.4503 2.1543 1.8878 2.0135 1.7879 1.7677 1.6312 2.2074 1.5924 1.6430 3.1360 1.6227 1.5204 1.3559 1.7252 1.9871 1.3025 1.5002 1.3145 1.4557 1.5351 1.3832 1.3623 1.3880 1.6273 1.8245 1.7643 1.4828 1.5066 1.2931 1.3095 1.5176 1.1943 1.3564 1.0802 1.0646 1.0922 1.0885 1.0781 1.0817 1.0601 1.0698 1.0686 1.0787 1.0688 1.0786 1.0728 1.0578 1.0618 7.7224 7.8499 1.0817 1.0655 1.0834 1.0627 1.0783 1.0600 1.0618 1.0595 1.0570 1.0699 1.0455 1.0479 1.0578 1.0368 1.0558 1.0808 1.1004 1.0974 1.0993 1.1011 1.1009 1.0975 1.0992 1.0984 1.0935 1.0981 1.0976 1.0902 1.0980 1.0982 1.1027 1.0660 0.0022 0.0029 0.0045 0.0126 0.0193 0.0179 0.0091 0.0215 0.0166 0.0157 0.0407 0.0252 0.0883 0.0674 0.0653 0.0589 0.0871 0.1120 0.1036 0.1151 0.1151 0.1237 0.0739 0.1581 0.1489 0.1777 0.2107 0.2611 0.3075 0.3258 0.3544 0.4212 0.3802 0.2501 0.5144 0.4914 0.8355 0.5264 0.4761 0.5850 0.7193 0.5814 0.6584 0.8379 0.7289 1.0625 1.1677 0.9173 1.0345 0.8222 1.0276 0.7013 0.7246 1.0509 0.9573 0.8002 1.0953 0.9150 0.9885 0.9827 0.9772 0.9642 1.0237 1.1673 1.1577 1.1956 1.6346 1.2509 1.2217 1.1552 1.1237 1.2416 1.2722 1.4081 1.4603 2.0140 1.3692 1.1922 1.4190 1.2036 1.5919 1.7403 1.1351 1.6946 1.5046 1.6638 1.4790 1.4862 1.4063 1.9247 1.4218 1.4769 2.8583 1.5214 1.4282 1.2858 1.6837 1.9433 1.2869 1.4851 1.3365 1.5065 1.5949 1.4527 1.4425 1.4754 1.7414 1.9619 1.9162 1.6218 1.6595 1.4296 1.4765 1.7271 1.3700 1.5655 1.3017 1.2976 1.3533 1.3588 1.3484 1.3591 1.3365 1.3496 1.3576 1.3737 1.3636 1.3933 1.3911 1.3761 1.3941 11.7034 13.1234 5.4356 5.3872 5.4848 5.4933 5.5844 5.5063 5.5319 5.5274 5.5282 5.6005 5.4923 5.5155 5.5747 5.4708 5.5746 5.7347 5.9375 5.9380 5.9936 6.0223 6.0449 6.0286 6.1043 6.1091 6.0959 6.1258 6.1320 6.1133 6.2235 6.2436 6.3560 7.9263 3.7245 1.0758 1.7840 0.2526 1.7045 0.1387 0.5850 0.6540 0.3892 0.4281 0.8669 0.5379 0.1397 0.3167 1.9555 1.8232 8.1539 2.3934 9.7254 4.3474 10.7084 7.1597 94.8307 10.2388 13.6746 9.2388 2.0391 0.6240 3.2428 2.3186 9.2713 1.5384 1.4838 2.4555 2.4551 1.1520 5.0640 2.5093 0.4730 6.9689 17.9129 2.5319 4.9231 1.7533 9.4795 1.7963 5.2900 10.3977 1.8598 6.2881 19.3089 6.1924 10.1261 5.6582 5.5669 3.0664 1.7070 8.4542 3.8611 16.9704 2.9528 22.1821 8.9508 5.4414 11.8326 4.4761 37.6600 31.3598 15.2917 2.6720 24.2962 6.7256 8.6285 9.3352 3.9383 4.4211 17.1969 0.2489 7.8988 2.0332 1.5533 7.8530 10.9659 5.1126 10.4230 7.2791 6.1718 1.8211 6.9904 6.7467 12.5167 4.0956 7.4623 2.5098 8.4023 21.0136 17.2097 84.9187 0.6828 8.7025 1.0751 0.6573 0.2855 2.4851 4.1277 3.2142 5.9074 18.2670 7.0115 16.2606 6.6002 78.3531 13.5169 3.4265 34.4131 29.8258 21.4007 19.6426 4.7102 7.3468 2.6325 14.8914 6.6092 5.9707 9.3914 7.2219 7.8194 2.7177 22.2101 3.7779 12.6091 102.7700 2.5905 11.4056 30.1848 44.8015 30.1847 11.1144 25.1467 59.0114 18.6073 5.8334 30.8914 10.0468 2.0396 46.9440 2.5490 14.9152 70.5023 5.1086 41.4846 72.0439 31.9884 15.4694 43.1853 25.6327 23.8073 6.4473 60.3908 24.1179 49.4055 19.1656 7.4118 15.7904 2.2044 8 8 8 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 1 0.05 -0.04 -0.03 -0.23 0.30 0.20 0.00 0.04 -0.05 0.00 -0.02 0.01 0.00 0.00 -0.01 0.02 -0.01 -0.03 0.01 -0.02 0.03 0.00 -0.01 0.00 0.00 -0.02 0.05 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.02 -0.04 0.01 0.00 -0.01 -0.10 -0.03 0.04 0.03 0.00 -0.01 0.10 0.00 -0.01 0.04 0.00 0.03 -0.06 0.00 -0.01 0.09 0.03 -0.08 -0.04 0.16 -0.18 -0.12 0.00 -0.01 0.02 0.00 0.03 -0.09 -0.01 0.04 -0.03 0.03 -0.01 0.03 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