Gaussian 09 GINC-KIMIK2101 CBGUSER 000006605 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 427.1490999999997 0 1 AuxInfo=1/0/N:30,23,19,20,18,27,14,24,17,25,13,26,29,21,28,9,10,15,22,16,8,12,11,2,1,7,6,4,3,5/CRV:6.3,8.3,10.3,13.3,14.3,15.3,19.3,26.1,27.1,28.1/rA:58ClClOO1OO1O1CCCCCCCCCCCCCC3C3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s1s10;s3s8;s8;s9;s2s11s13;s11;s12s14;s10;s8;s18;s16s20;s4s12;s16;s16;s21;s5s22;s24;s6s25s27;s5s7;s29;s9;s10;s13;s13;s14;s14;s15;s17;s17;s18;s18;s19;s19;s19;s20;s20;s23;s23;s23;s24;s3;s25;s26;s26;s27;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20314.inp" -scrdir="/scratch/" chk=000006605.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000006605 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 35 35 16 16 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 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 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 3 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 5 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 22 23 23 23 24 24 25 25 26 26 27 27 29 30 30 30 11 15 12 51 22 26 29 28 29 9 12 13 19 10 14 31 11 18 32 15 16 17 22 15 33 34 17 35 36 37 21 23 24 38 39 20 40 41 42 43 44 21 45 46 25 26 47 48 49 27 50 28 52 53 54 28 55 30 56 57 58 1.8451 1.8021 1.4246 0.9721 1.2301 1.412 1.3718 1.2261 1.2236 1.5444 1.5526 1.5346 1.5561 1.5366 1.5284 1.0998 1.5953 1.5386 1.0942 1.585 1.6103 1.5446 1.4987 1.5517 1.0967 1.0975 1.5415 1.095 1.0961 1.0931 1.543 1.5513 1.5256 1.0949 1.0962 1.5232 1.0965 1.0965 1.0926 1.0947 1.0947 1.5066 1.0961 1.0971 1.3431 1.5139 1.0982 1.093 1.0961 1.3367 1.0852 1.4754 1.0851 1.0947 1.0951 1.472 1.0838 1.4987 1.0928 1.0929 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 26 9 9 9 12 12 13 8 8 8 10 10 14 9 9 9 11 11 18 1 1 1 10 10 15 3 3 3 8 8 17 8 8 8 15 15 33 9 9 9 17 17 35 2 2 2 11 11 13 11 11 11 21 21 23 12 12 12 14 14 38 10 10 10 20 20 40 8 8 8 42 42 43 18 18 18 21 21 45 16 16 20 4 4 12 16 16 16 47 47 48 16 16 27 21 21 28 5 5 5 22 22 53 24 24 28 6 6 25 5 5 7 29 29 29 56 56 57 3 5 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 51 29 12 13 19 13 19 19 10 14 31 14 31 31 11 18 32 18 32 32 10 15 16 15 16 16 8 17 22 17 22 22 15 33 34 33 34 34 17 35 36 35 36 36 11 13 37 13 37 37 21 23 24 23 24 24 14 38 39 38 39 39 20 40 41 40 41 41 42 43 44 43 44 44 21 45 46 45 46 46 20 25 25 12 26 26 47 48 49 48 49 49 27 50 50 28 52 52 22 53 54 53 54 54 28 55 55 25 27 27 7 30 30 56 57 58 57 58 58 108.6464 116.1679 99.6173 107.2856 113.6843 116.9661 109.7179 109.3933 112.6989 103.2042 109.0867 118.5656 107.3888 105.4251 111.6868 111.6089 106.9935 113.0856 107.9259 105.0605 107.9106 107.116 107.6373 108.4959 108.8668 116.5111 110.9992 109.4798 104.3931 104.0739 114.8902 113.0803 112.6556 110.3853 109.5761 108.5505 109.5332 105.912 104.4163 111.956 111.4526 111.0992 110.3897 107.5649 114.8387 105.6018 104.4906 114.5245 108.6985 108.047 108.2953 111.7621 114.1072 108.2955 110.2406 103.9798 106.2114 113.6122 111.4285 107.8093 109.6635 108.0116 111.4522 110.0941 110.8586 107.9353 110.1414 106.1824 112.9485 112.5945 111.5745 106.6105 105.4398 107.2021 110.8927 110.1278 108.6315 109.6675 111.5393 105.8583 116.8037 123.9041 119.2271 121.2991 122.4117 116.2892 111.0835 113.3603 111.7819 106.4929 106.7378 106.9947 125.9032 117.9406 116.0358 121.6894 121.7579 116.5452 110.6773 107.907 109.9953 109.3518 108.3546 110.5577 120.5193 121.3388 118.1207 121.2285 121.1886 117.5787 125.6897 110.2553 124.055 109.7817 109.7803 109.3937 110.6419 108.6055 108.6067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 51 51 51 29 29 29 26 26 12 12 12 13 13 13 19 19 19 9 9 9 13 13 13 19 19 19 9 9 9 12 12 12 19 19 19 9 9 9 12 12 12 13 13 13 8 8 8 14 14 14 31 31 31 8 8 8 10 10 10 31 31 31 9 9 9 18 18 18 32 32 32 9 9 9 11 11 11 32 32 32 1 1 1 10 10 10 16 16 16 1 1 1 10 10 10 15 15 15 3 3 3 8 8 8 22 22 22 3 3 8 8 17 17 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 11 11 23 23 24 24 11 11 11 21 21 21 24 24 24 11 11 21 21 23 23 10 10 10 40 40 40 41 41 41 18 18 45 45 46 46 16 16 20 20 4 4 4 12 12 12 16 16 50 50 21 21 52 52 24 24 55 55 5 5 5 7 7 7 3 3 3 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 12 12 12 26 26 26 29 29 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 26 26 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 30 30 30 30 30 30 8 17 22 22 53 54 7 30 10 14 31 10 14 31 10 14 31 3 17 22 3 17 22 3 17 22 15 33 34 15 33 34 15 33 34 42 43 44 42 43 44 42 43 44 11 18 32 11 18 32 11 18 32 17 35 36 17 35 36 17 35 36 1 15 16 1 15 16 1 15 16 20 40 41 20 40 41 20 40 41 2 13 37 2 13 37 2 13 37 21 23 24 21 23 24 21 23 24 14 38 39 14 38 39 14 38 39 4 26 4 26 4 26 2 11 37 2 11 37 2 11 37 12 38 39 12 38 39 12 38 39 20 25 20 25 20 25 47 48 49 47 48 49 47 48 49 27 50 27 50 27 50 21 45 46 21 45 46 21 45 46 16 25 16 25 16 25 28 52 28 52 5 53 54 5 53 54 28 55 28 55 6 27 6 27 6 25 6 25 56 57 58 56 57 58 67.8872 -177.7783 -56.4413 -179.9934 -60.3786 60.3037 -0.0121 179.9724 176.1837 47.0948 -64.6381 -61.5123 169.3988 57.6659 59.5682 -69.5207 178.7465 76.946 -40.7307 -164.9148 -38.1633 -155.84 79.9759 -163.4811 78.8422 -45.3419 57.3389 -64.1869 179.5452 168.1102 46.5845 -69.6834 -66.4097 172.0646 55.7967 -54.2019 66.6249 -172.7771 -164.7507 -43.924 76.674 65.6919 -173.4813 -52.8833 59.9499 -172.3594 -57.9475 -179.4097 -51.719 62.6929 -60.2105 67.4802 -178.1079 -35.4519 -155.7423 83.7258 -160.8353 78.8744 -41.6576 78.952 -41.3384 -161.8703 65.4892 -50.2487 -177.9629 -61.4043 -177.1423 55.1436 -177.1739 67.0881 -60.626 177.1829 57.4432 -59.7484 -55.8824 -175.6221 67.1863 61.5805 -58.1592 -175.3509 54.1471 -68.3286 170.7468 170.3992 47.9235 -73.001 -66.3767 171.1476 50.2231 64.8956 -175.8957 -58.2757 -51.8269 67.3817 -174.9983 -174.8589 -55.6502 61.9698 -98.8689 142.7904 20.5085 19.8527 -98.488 139.2301 145.197 26.8563 -95.4256 91.0619 -88.9235 -30.7356 149.279 -150.0178 29.9968 178.7591 -53.8835 67.3996 -58.6789 68.6785 -170.0384 56.5286 -176.114 -54.8309 9.4403 131.5488 -111.085 130.3027 -107.5888 9.7773 -110.4545 11.6539 129.0201 55.1004 -121.9351 -66.272 116.6925 -179.4198 3.5447 -174.8813 -55.0167 66.0113 -55.6728 64.1918 -174.7802 61.5735 -178.5619 -57.5339 118.5331 -65.6294 -3.5766 172.261 -119.4631 56.3745 53.3549 -68.2177 176.2707 174.364 52.7914 -62.7201 -70.1224 168.305 52.7934 -55.7704 121.4103 66.0718 -116.7475 -176.9889 0.1918 -0.5916 178.3776 -177.5595 1.4097 -29.4219 -148.1644 91.2616 150.5634 31.8208 -88.7532 0.5727 178.8677 -175.3349 2.9601 177.9385 -2.7964 -1.0818 178.1833 -177.9205 2.8141 3.7307 -175.5347 60.837 -60.9977 179.9193 -119.1782 118.9871 -0.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 348 348 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 29890 NPrTT= 148952 LenC2= 23955 LenP2D= 72187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 372 RedAO= T EigKep= 5.47D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 348 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00138 0.00182 0.00249 0.00271 0.00324 0.00471 0.00589 0.00624 0.00705 0.01015 0.01110 0.01165 0.01284 0.01315 0.01501 0.01647 0.01746 0.01860 0.02078 0.02176 0.02432 0.02572 0.02858 0.02916 0.03327 0.03404 0.03550 0.03766 0.03873 0.03960 0.04125 0.04331 0.04387 0.04566 0.04647 0.04838 0.04869 0.04990 0.05091 0.05188 0.05255 0.05302 0.05356 0.05430 0.05502 0.05651 0.05730 0.05872 0.05996 0.06221 0.06367 0.06591 0.06793 0.06890 0.06949 0.07131 0.07208 0.07314 0.07476 0.07574 0.07704 0.07845 0.07983 0.08090 0.08189 0.08985 0.09034 0.09438 0.10116 0.10322 0.11244 0.11806 0.12033 0.12123 0.13494 0.14282 0.14784 0.15427 0.15667 0.15904 0.15959 0.15981 0.15993 0.16006 0.16016 0.16051 0.16058 0.16085 0.16273 0.16514 0.16632 0.16795 0.17075 0.17679 0.18957 0.19153 0.19943 0.20565 0.20828 0.21367 0.22507 0.22888 0.23465 0.23547 0.23800 0.24835 0.25011 0.25071 0.25323 0.25690 0.26315 0.26382 0.26878 0.27383 0.27643 0.28023 0.28284 0.28561 0.28597 0.28662 0.28923 0.29184 0.30254 0.30513 0.31548 0.32262 0.32596 0.33288 0.33816 0.33869 0.33906 0.33993 0.34024 0.34071 0.34087 0.34099 0.34122 0.34123 0.34157 0.34222 0.34223 0.34254 0.34320 0.34334 0.34397 0.34432 0.34448 0.34485 0.34504 0.34664 0.34699 0.34768 0.34920 0.35177 0.35357 0.35512 0.36037 0.38115 0.43690 0.47971 0.52842 0.53316 0.56751 0.58621 0.87271 0.91294 0.93881 RFO step: Lambda=-3.36550137D-08. 1 2 0.00075198 0.00000036 0.00000027 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 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 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 3.64150 3.61784 2.83490 1.87790 2.37538 2.79710 2.64719 2.41147 2.37042 2.94208 2.96123 2.91771 2.94505 2.91068 2.92617 2.09545 2.99834 2.91389 2.10180 2.94794 3.03986 2.95086 2.91045 2.91932 2.09176 2.08502 2.96091 2.08429 2.09090 2.08401 2.91154 2.98148 2.88251 2.08439 2.08600 2.91454 2.08897 2.08995 2.08718 2.08532 2.08189 2.85697 2.09861 2.08650 2.58399 2.91784 2.08441 2.08614 2.08586 2.57326 2.06380 2.79055 2.07361 2.08209 2.08221 2.79117 2.07118 2.84871 2.08921 2.08033 2.07896 1.90420 1.99756 1.73806 1.88278 1.97675 2.03884 1.89247 1.92975 1.96994 1.80186 1.86189 2.08066 1.86944 1.86754 1.94788 1.95028 1.89018 1.97119 1.83617 1.86048 1.87684 1.87726 1.84423 1.86207 1.94804 2.04807 1.96701 1.82885 1.79309 1.80958 2.03837 2.02087 1.92759 1.94663 1.93958 1.86555 1.88824 1.89368 1.80671 1.96428 1.93925 1.94472 1.93219 1.87747 2.02535 1.81296 1.78114 2.02120 1.88167 1.92635 1.91872 1.90321 1.97462 1.88606 1.94359 1.83351 1.85861 1.93456 1.88261 1.95626 1.94232 1.88851 1.93203 1.89532 1.91768 1.91626 1.92312 1.87843 1.95623 1.95764 1.91754 1.86990 1.88951 1.86951 1.91732 1.89567 1.93329 1.93102 1.91894 1.86703 2.05114 2.13426 2.09770 2.15433 2.10682 2.01633 1.90008 1.96228 1.93493 1.88514 1.87869 1.90024 2.17741 2.02170 2.08178 2.16158 2.10081 2.02077 1.94557 1.81951 1.92061 1.92232 1.93992 1.91222 2.12881 2.11514 2.03924 2.12925 2.13682 2.01710 2.13130 1.93871 2.21302 1.89995 1.93782 1.91880 1.88106 1.89287 1.93214 0.96856 2.92437 -1.24006 1.07104 -3.13881 -1.08958 0.03895 -3.08513 3.11338 0.84367 -1.12133 -1.03429 2.97918 1.01419 1.10741 -1.16230 -3.12730 1.24442 -0.72326 -2.96852 -0.77547 -2.74315 1.29477 -2.96914 1.34637 -0.89889 0.97882 -1.09306 3.07459 2.91685 0.84497 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1.87789 2.37532 2.79727 2.64703 2.41148 2.37045 2.94210 2.96116 2.91770 2.94513 2.91069 2.92618 2.09544 2.99832 2.91390 2.10179 2.94789 3.03997 2.95098 2.91037 2.91930 2.09176 2.08503 2.96086 2.08429 2.09090 2.08400 2.91152 2.98140 2.88248 2.08439 2.08601 2.91459 2.08897 2.08995 2.08718 2.08531 2.08188 2.85696 2.09859 2.08650 2.58398 2.91797 2.08441 2.08613 2.08586 2.57325 2.06382 2.79055 2.07361 2.08205 2.08217 2.79117 2.07117 2.84878 2.08916 2.08037 2.07896 1.90418 1.99755 1.73809 1.88280 1.97669 2.03882 1.89254 1.92970 1.96996 1.80184 1.86189 2.08067 1.86943 1.86754 1.94788 1.95026 1.89019 1.97117 1.83619 1.86048 1.87682 1.87723 1.84423 1.86218 1.94799 2.04805 1.96697 1.82872 1.79323 1.80957 2.03851 2.02073 1.92759 1.94662 1.93958 1.86556 1.88825 1.89369 1.80675 1.96433 1.93919 1.94471 1.93221 1.87744 2.02527 1.81296 1.78116 2.02120 1.88173 1.92633 1.91860 1.90323 1.97459 1.88616 1.94363 1.83352 1.85859 1.93462 1.88248 1.95631 1.94233 1.88854 1.93209 1.89531 1.91768 1.91625 1.92309 1.87844 1.95618 1.95764 1.91756 1.86991 1.88955 1.86948 1.91732 1.89567 1.93325 1.93105 1.91896 1.86703 2.05113 2.13425 2.09773 2.15451 2.10688 2.01612 1.90007 1.96234 1.93495 1.88512 1.87865 1.90022 2.17742 2.02168 2.08179 2.16156 2.10084 2.02074 1.94548 1.81949 1.92059 1.92238 1.93984 1.91239 2.12878 2.11517 2.03923 2.12922 2.13681 2.01713 2.13138 1.93871 2.21294 1.90002 1.93776 1.91875 1.88106 1.89303 1.93201 0.96869 2.92441 -1.24018 1.07143 -3.13840 -1.08900 0.03900 -3.08511 3.11338 0.84366 -1.12133 -1.03427 2.97919 1.01420 1.10734 -1.16239 -3.12737 1.24427 -0.72324 -2.96841 -0.77566 -2.74317 1.29484 -2.96931 1.34637 -0.89880 0.97884 -1.09304 3.07461 2.91692 0.84505 -1.27050 -1.19130 3.02001 0.90446 -0.86442 1.23997 -2.96598 -2.77608 -0.67169 1.40555 1.25097 -2.92782 -0.85059 1.03333 -3.02394 -0.97988 -3.13148 -0.90557 1.13850 -1.01070 1.21522 -3.02391 -0.63233 -2.73435 1.44213 -2.83294 1.34823 -0.75847 1.32852 -0.77350 -2.88020 1.09055 -0.91926 3.10559 -1.12405 -3.13386 0.89099 3.13666 1.12685 -1.13148 3.07445 0.96958 -1.08071 -0.99539 -3.10026 1.13263 1.01255 -1.09232 3.14057 1.05660 -1.07601 3.04015 3.06613 0.93352 -1.23351 -1.01768 3.13289 0.96586 1.24954 -2.96880 -0.93539 -0.78541 1.27944 -2.97033 -2.94185 -0.87701 1.15641 -1.71681 2.43421 0.36969 0.34891 -1.78326 2.43541 2.60494 0.47278 -1.59174 1.91951 -1.10822 -0.24264 3.01282 -2.38173 0.87372 3.03774 -1.00371 1.13998 -1.12484 1.11690 -3.02259 0.91139 -3.13006 -0.98636 0.17026 2.28865 -1.87692 2.28556 -1.87924 0.23838 -1.90901 0.20937 2.32699 0.87060 -2.28469 -1.20476 1.92315 3.07315 -0.08213 -3.02754 -0.93941 1.19224 -0.94245 1.14567 -3.00586 1.13415 -3.06091 -0.92926 2.26350 -0.95175 0.09215 -3.12310 -1.94549 1.12244 0.99719 -1.11706 3.12053 3.08956 0.97531 -1.07028 -1.12766 3.04128 0.99569 -0.97997 2.17501 1.11288 -2.01532 -3.11184 0.04314 0.04101 -3.10984 -3.11463 0.01770 0.59278 -1.41806 2.74227 -2.65931 1.61304 -0.50982 -0.05792 3.08399 -3.12350 0.01841 -3.13215 0.00310 0.01831 -3.12962 3.13962 0.00440 -0.00227 -3.13749 1.48857 -0.57944 -2.72326 -1.63453 2.58065 0.43683 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000007 0.005784 0.000752 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.974810e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 2 3 3 4 5 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 22 23 23 23 24 24 25 25 26 26 27 27 29 30 30 30 11 15 12 51 22 26 29 28 29 9 12 13 19 10 14 31 11 18 32 15 16 17 22 15 33 34 17 35 36 37 21 23 24 38 39 20 40 41 42 43 44 21 45 46 25 26 47 48 49 27 50 28 52 53 54 28 55 30 56 57 58 1.927 1.9145 1.5002 0.9937 1.257 1.4802 1.4008 1.2761 1.2544 1.5569 1.567 1.544 1.5585 1.5403 1.5485 1.1089 1.5867 1.542 1.1122 1.56 1.6086 1.5615 1.5401 1.5448 1.1069 1.1033 1.5668 1.103 1.1065 1.1028 1.5407 1.5777 1.5254 1.103 1.1039 1.5423 1.1054 1.106 1.1045 1.1035 1.1017 1.5118 1.1105 1.1041 1.3674 1.5441 1.103 1.1039 1.1038 1.3617 1.0921 1.4767 1.0973 1.1018 1.1019 1.477 1.096 1.5075 1.1056 1.1009 1.1001 -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 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 12 26 9 9 9 12 12 13 8 8 8 10 10 14 9 9 9 11 11 18 1 1 1 10 10 15 3 3 3 8 8 17 8 8 8 15 15 33 9 9 9 17 17 35 2 2 2 11 11 13 11 11 11 21 21 23 12 12 12 14 14 38 10 10 10 20 20 40 8 8 8 42 42 43 18 18 18 21 21 45 16 16 20 4 4 12 16 16 16 47 47 48 16 16 27 21 21 28 5 5 5 22 22 53 24 24 28 6 6 25 5 5 7 29 29 29 56 56 57 3 5 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 51 29 12 13 19 13 19 19 10 14 31 14 31 31 11 18 32 18 32 32 10 15 16 15 16 16 8 17 22 17 22 22 15 33 34 33 34 34 17 35 36 35 36 36 11 13 37 13 37 37 21 23 24 23 24 24 14 38 39 38 39 39 20 40 41 40 41 41 42 43 44 43 44 44 21 45 46 45 46 46 20 25 25 12 26 26 47 48 49 48 49 49 27 50 50 28 52 52 22 53 54 53 54 54 28 55 55 25 27 27 7 30 30 56 57 58 57 58 58 109.1027 114.452 99.5834 107.8751 113.2595 116.8167 108.4307 110.5665 112.8691 103.2391 106.6787 119.2132 107.1111 107.0019 111.6055 111.7426 108.2992 112.9407 105.2048 106.5974 107.5352 107.5591 105.6664 106.6887 111.6147 117.3456 112.7015 104.7855 102.7366 103.681 116.7898 115.7874 110.4429 111.5338 111.1299 106.8883 108.1882 108.4998 103.5171 112.5451 111.1107 111.4243 110.7064 107.5711 116.0438 103.8748 102.052 115.8063 107.8115 110.3719 109.9344 109.0457 113.1377 108.0634 111.3595 105.0526 106.4905 110.8424 107.8655 112.0856 111.2865 108.2037 110.6974 108.5937 109.8752 109.7937 110.1869 107.6263 112.0835 112.1644 109.867 107.1377 108.2612 107.1149 109.8541 108.614 110.7696 110.6394 109.9472 106.9727 117.5217 122.284 120.1895 123.4341 120.712 115.5271 108.8663 112.4305 110.8631 108.0107 107.641 108.8758 124.7563 115.8348 119.277 123.8492 120.3675 115.7813 111.4728 104.2501 110.0431 110.1407 111.1494 109.5622 121.9716 121.1885 116.8398 121.9969 122.431 115.5711 122.1147 111.0798 126.7968 108.859 111.0286 109.9389 107.7768 108.4533 110.7035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 51 51 51 29 29 29 26 26 12 12 12 13 13 13 19 19 19 9 9 9 13 13 13 19 19 19 9 9 9 12 12 12 19 19 19 9 9 9 12 12 12 13 13 13 8 8 8 14 14 14 31 31 31 8 8 8 10 10 10 31 31 31 9 9 9 18 18 18 32 32 32 9 9 9 11 11 11 32 32 32 1 1 1 10 10 10 16 16 16 1 1 1 10 10 10 15 15 15 3 3 3 8 8 8 22 22 22 3 3 8 8 17 17 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 11 11 23 23 24 24 11 11 11 21 21 21 24 24 24 11 11 21 21 23 23 10 10 10 40 40 40 41 41 41 18 18 45 45 46 46 16 16 20 20 4 4 4 12 12 12 16 16 50 50 21 21 52 52 24 24 55 55 5 5 5 7 7 3 3 3 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 12 12 12 26 26 26 29 29 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 26 26 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 30 30 30 30 30 8 17 22 22 53 54 7 30 10 14 31 10 14 31 10 14 31 3 17 22 3 17 22 3 17 22 15 33 34 15 33 34 15 33 34 42 43 44 42 43 44 42 43 44 11 18 32 11 18 32 11 18 32 17 35 36 17 35 36 17 35 36 1 15 16 1 15 16 1 15 16 20 40 41 20 40 41 20 40 41 2 13 37 2 13 37 2 13 37 21 23 24 21 23 24 21 23 24 14 38 39 14 38 39 14 38 39 4 26 4 26 4 26 2 11 37 2 11 37 2 11 37 12 38 39 12 38 39 12 38 39 20 25 20 25 20 25 47 48 49 47 48 49 47 48 49 27 50 27 50 27 50 21 45 46 21 45 46 21 45 46 16 25 16 25 16 25 28 52 28 52 5 53 54 5 53 54 28 55 28 55 6 27 6 27 6 25 6 25 56 57 58 56 57 55.4945 167.5543 -71.0504 61.366 -179.8403 -62.4284 2.2319 -176.7651 178.3836 48.3385 -64.2474 -59.2603 170.6947 58.1087 63.4499 -66.5952 -179.1811 71.2997 -41.4399 -170.0838 -44.4313 -157.1709 74.1851 -170.1191 77.1413 -51.5026 56.0823 -62.628 176.1608 167.1234 48.4131 -72.7981 -68.263 173.0267 51.8155 -49.5505 71.0233 -169.9591 -159.0775 -38.5036 80.514 71.6553 -167.7708 -48.7532 59.2134 -173.2486 -56.1328 -179.4125 -51.8745 65.2414 -57.9005 69.6375 -173.2467 -36.2301 -156.665 82.627 -162.3143 77.2508 -43.4572 76.1192 -44.3157 -165.0237 62.4747 -52.6781 177.9303 -64.4149 -179.5677 51.0407 179.7066 64.5538 -64.8377 176.1471 55.5474 -61.9258 -57.036 -177.6357 64.8911 58.0092 -62.5905 179.9363 60.5491 -61.644 174.1963 175.6858 53.4927 -70.667 -58.3003 179.5067 55.347 71.6148 -170.0821 -53.5758 -44.982 73.3211 -170.1726 -168.5317 -50.2286 66.2777 -98.37 139.4704 21.1815 19.9926 -102.1669 139.5442 149.2492 27.0896 -91.1993 109.9215 -63.5417 -13.9523 172.5844 -136.5139 50.0228 174.0411 -57.5115 65.3087 -64.456 63.9914 -173.1884 52.2102 -179.3424 -56.5222 9.7537 131.1238 -107.5501 130.9472 -107.6827 13.6435 -109.3821 11.988 133.3141 49.8648 -130.9296 -69.0429 110.1627 176.0679 -4.7265 -173.4852 -53.8449 68.2878 -54.0144 65.6259 -172.2415 64.9603 -175.3994 -53.2667 129.7203 -54.4996 5.3022 -178.9176 -111.4379 64.3423 57.1429 -63.9926 178.8024 177.026 55.8904 -61.3145 -64.6012 174.2633 57.0583 -56.1448 124.6322 63.7656 -115.4574 -178.2944 2.4825 2.3562 -178.1746 -178.4588 1.0104 34.0086 -81.206 157.1743 -152.3356 92.4499 -29.1698 -3.3277 176.696 -178.9732 1.0505 -179.4528 0.1865 1.0558 -179.3049 179.8823 0.2448 -0.1405 -179.778 85.424 -33.0634 -155.9083 -93.5151 147.9975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427.1490999999997 AuxInfo=1/0/N:30,23,19,20,18,27,14,24,17,25,13,26,29,21,28,9,10,15,22,16,8,12,11,2,1,7,6,4,3,5/CRV:6.3,8.3,10.3,13.3,14.3,15.3,19.3,26.1,27.1,28.1/rA:58ClClOO1OO1O1CCCCCCCCCCCCCC3C3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s1s10;s3s8;s8;s9;s2s11s13;s11;s12s14;s10;s8;s18;s16s20;s4s12;s16;s16;s21;s5s22;s24;s6s25s27;s5s7;s29;s9;s10;s13;s13;s14;s14;s15;s17;s17;s18;s18;s19;s19;s19;s20;s20;s23;s23;s23;s24;s3;s25;s26;s26;s27;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3891983 0.0637244 0.0597543 -18.77329 -18.73422 -10.04130 -10.01031 -10.00136 -9.98282 -9.98247 -9.97660 -9.96961 -9.95958 -9.93250 -9.93242 -9.93221 -9.91789 -9.91688 -9.91425 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0.75071 0.76434 0.77542 0.78446 0.79420 0.79765 0.81012 0.82092 0.83293 0.84688 0.85465 0.86387 0.86645 0.87291 0.88001 0.88702 0.89752 0.90205 0.91710 0.92336 0.93108 0.93532 0.94678 0.95707 0.96215 0.96498 0.97313 0.97861 0.98898 1.00320 1.01923 1.02825 1.03350 1.04245 1.05144 1.06638 1.07229 1.08186 1.08753 1.09148 1.09806 1.11921 1.12284 1.13187 1.14234 1.14686 1.16534 1.17322 1.17933 1.19140 1.20338 1.21089 1.22357 1.24858 1.25027 1.25587 1.27025 1.28713 1.29420 1.31312 1.31397 1.34910 1.36317 1.38569 1.40719 1.45568 1.46869 1.49371 1.53146 1.55278 1.61892 1.64539 1.69809 1.72147 1.75135 1.84792 5.88531 5.91153 5.95540 5.96843 5.97554 5.99297 8.78793 8.88523 22.35249 22.37164 22.42926 22.49990 22.54135 22.54890 22.56807 22.58914 22.59114 22.60213 22.61064 22.62380 22.63467 22.65175 22.67384 22.67868 22.68975 22.70458 22.73000 22.74694 22.75882 22.76441 22.78489 41.50295 41.50993 41.54036 41.56978 41.57932 217.68897 217.79458 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 -4.7753 1.9805 4.5121 6.8618 -241.5676 -190.5066 -191.1261 12.1352 20.6143 2.5792 -33.8342 17.2269 16.6073 12.1352 20.6143 2.5792 -479.1612 85.3382 33.0632 34.0402 -91.4754 109.9691 -47.2178 15.9499 -0.7945 -21.5771 -21887.1416 -2527.9852 -1196.5439 1123.9882 893.9625 115.2774 -24.4695 72.7267 -13.1510 -3611.1514 -3433.6427 -602.6434 42.5967 26.6719 47.2194 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427.1490999999997 AuxInfo=1/0/N:30,23,19,20,18,27,14,24,17,25,13,26,29,21,28,9,10,15,22,16,8,12,11,2,1,7,6,4,3,5/CRV:6.3,8.3,10.3,13.3,14.3,15.3,19.3,26.1,27.1,28.1/rA:58ClClOO1OO1O1CCCCCCCCCCCCCC3C3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s1s10;s3s8;s8;s9;s2s11s13;s11;s12s14;s10;s8;s18;s16s20;s4s12;s16;s16;s21;s5s22;s24;s6s25s27;s5s7;s29;s9;s10;s13;s13;s14;s14;s15;s17;s17;s18;s18;s19;s19;s19;s20;s20;s23;s23;s23;s24;s3;s25;s26;s26;s27;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3586737 0.0688512 0.0652131 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= 335 338 338 340 342 MxSgAt= 58 MxSgA2= 58. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F 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= 29890 NPrTT= 148952 LenC2= 24344 LenP2D= 73216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 372 RedAO= T EigKep= 5.35D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 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= 334 336 337 338 339 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -2186.98742305068 -2186.33400048944 0.653422561239 -2186.90129180413 -0.567291314688 -2184.31020856987 2.591083234262 -2185.21772528069 -0.907516710824 -2187.55207441675 -2.334349136052 -2187.57084267554 -0.018768258790 -2187.62272036268 -0.051877687148 -2187.62603673155 -0.003316368870 -2187.62818559537 -0.002148863819 -2187.62824594537 -0.000060349999 -2187.62826412658 -0.000018181207 -2187.62810392251 0.000160204071 -2187.62809926045 0.000004662059 -2187.62810590351 -0.000006643060 -2187.62810612842 -0.000000224915 -2187.62810635154 -0.000000223116 -2187.62810636577 -0.000000014227 -2187.62810636738 -0.000000001611 -2187.62810636759 -0.000000000213 -2187.62810636758 0.000000000012 -2187.62810637 21 2.180553272266e+03 -1.221323647337e+04 4.309885969932e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2433074529. IVT= 439026 IEndB= 439026 NGot= 2818572288 MDV= 411445132 LenX= 411445132 LenY= 411306307 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 69378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.87875211e+00 7.79190105e-01 1.77519441e+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 17 17 8 8 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 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 0.003368957 0.000311780 -0.020241746 0.013300206 -0.029168420 -0.010088832 -0.003834012 0.015153220 -0.034139152 -0.001579437 -0.040651597 0.012839482 -0.005290845 -0.028239824 0.002034030 0.062874146 0.004880201 -0.035048622 0.003154022 0.043742920 0.002398659 0.010236054 -0.003521400 0.009650162 0.006514980 0.001483996 0.003227842 -0.001627637 0.000601023 -0.008086954 -0.009241549 0.002769368 0.024446297 0.004970192 0.010151769 0.024979789 -0.003930002 -0.001490637 -0.001390546 0.007162959 0.009249003 0.000569498 -0.011367932 0.031095881 0.004181973 0.012059492 -0.001753556 -0.004491687 0.005609699 0.007852033 -0.004491377 -0.004011950 -0.001581723 -0.000946353 0.000120916 0.000902620 -0.001804029 0.004663952 -0.000140260 0.000169360 -0.020901432 0.006494885 0.005096743 -0.013447817 0.017312634 0.002432190 -0.005064783 0.000009666 0.007333360 -0.021030353 -0.005728559 0.007002835 0.010175821 -0.014171432 -0.003447806 0.016567458 0.011927592 -0.008997149 0.008569401 0.010606193 -0.004082478 -0.040304537 -0.001780147 0.020244808 -0.021538522 -0.030520002 -0.002253493 -0.005719903 0.001086868 -0.000627979 -0.000407578 -0.006372473 -0.005725587 0.000908833 -0.004299325 0.010310182 0.004497361 0.001428060 -0.006588897 0.001205303 -0.005701056 0.004553115 0.002166791 0.004935728 -0.001864410 0.002001862 0.002714974 0.006267366 0.002332243 0.002304768 0.006565691 -0.007451293 -0.002236390 0.001901959 -0.004547965 -0.002212653 -0.004331597 -0.006793324 0.002913819 0.002388760 0.000988619 -0.002102916 -0.006521663 0.007864194 0.002308767 0.001958325 -0.003409062 0.006138441 0.001845886 -0.004055758 -0.004710826 -0.002216292 -0.003452788 0.000868431 0.008932741 0.006217649 0.001689576 -0.001809450 0.004582932 0.000065848 -0.001792183 -0.004570345 0.005968189 0.001623452 -0.001681651 -0.006027014 0.000369284 -0.009493610 -0.004339393 0.003342934 0.001192756 -0.017955770 -0.005086676 0.003690373 0.005947990 -0.001523946 0.002461321 0.010451535 -0.001171227 -0.000300968 0.009156838 0.004662368 0.006044620 -0.004858003 -0.001941068 0.001327651 -0.007886562 0.002309000 0.001550545 -0.007696501 -0.002696917 -0.003326258 0.002621823 -0.000229972 0.062874146 0.011809434 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2187.66479845172 -2187.66480879072 -0.000010338997 -2187.66480857454 0.000000216172 -2187.66480884202 -0.000000267479 -2187.66480885715 -0.000000015129 -2187.66480886176 -0.000000004609 -2187.66480886246 -0.000000000698 -2187.66480886244 0.000000000022 -2187.66480886 8 2.178828860951e+03 -1.223605791753e+04 4.322690734502e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2433074529. IVT= 439026 IEndB= 439026 NGot= 2818572288 MDV= 411445132 LenX= 411445132 LenY= 411306307 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 69378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 0.74383 1.22402 0.97465 1.01020 1.08276 0.93426 1.80238 1.80288 1.78269 0.22728 0.22721 0.22932 0.91913 0.92608 0.66405 0.94465 0.94549 0.55019 0.74382 1.22403 0.97441 1.01039 1.08578 0.91967 1.80128 1.78609 1.80101 0.22723 0.22877 0.22742 0.90644 0.71079 0.90206 0.90518 0.60764 0.89855 1.13229 0.85940 0.94349 0.92074 1.34149 1.06972 1.05323 0.52180 0.26120 0.31290 1.13249 0.85914 0.97534 0.86476 1.35239 1.06852 0.96586 0.42094 0.21075 0.31072 1.13230 0.85933 0.94943 0.87068 0.99264 1.20077 1.26830 0.11687 0.36342 0.45076 1.13246 0.85921 0.97384 0.84320 1.05299 1.35936 0.98274 0.24131 0.45890 0.31440 1.13249 0.85919 0.97610 0.84389 1.30009 1.08636 1.00967 0.42846 0.21116 0.37572 1.17433 0.81379 0.71689 0.54051 0.85461 0.87775 0.85868 -0.05557 -0.03376 -0.11501 1.17425 0.81385 0.71397 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0.279447 0.239925 0.235869 0.251017 0.198271 0.255436 0.266533 0.215035 0.248293 0.261073 0.221319 0.246148 0.254457 0.344159 0.261149 0.265137 0.267152 0.252579 0.260580 0.252930 0.246254 0.00000 -3.00127801e+00 7.72678488e-01 1.26887670e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.6285 1.9640 3.2252 8.5119 -229.9793 -190.9150 -188.8028 -1.2777 14.7122 0.1870 -26.7469 12.3173 14.4296 -1.2777 14.7122 0.1870 -762.7527 83.7365 25.3957 6.9912 -8.5746 101.4384 -44.5823 0.5879 8.3483 15.0971 -19531.3596 -2489.5212 -1483.5876 -107.9335 36.9333 55.5041 -80.2346 -8.9998 -43.1276 -3211.6220 -3071.0240 -654.5819 -82.7940 -6.5801 64.4913 0 -2187.6648089 8.991E-9 1.983E-5 -19.885678,9.1576357,10.7280423,-0.9499064,10.9381455,0.1390546 C01 [X(C23H28Cl2O5)] -3.001278 0.7726785 1.2688767 @ -0.000001094 0.000012036 0.000007836 0.000003174 0.000002014 -0.000024908 0.000010880 0.000033515 -0.000033469 -0.000007603 0.000046434 -0.000027202 -0.000057575 0.000015642 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0.000000926 -0.000009650 0.000004272 -0.000002773 0.000013598 -0.000009038 -0.000004749 0.000006875 -0.000017448 0.000002239 0.000007461 0.000023373 0.000005825 -0.000005708 0.000015542 -0.000006091 -0.000010809 -0.000015302 0.000005996 0.000006569 0.000013094 0.000005394 0.000009647 0.000010857 0.000004867 -0.000005741 0.000021542 0.000004981 0.000004538 0.000018245 -0.000001160 -0.000011993 -0.000005814 -0.000000927 -0.000012762 0.000000675 -0.000001529 -0.000004005 -0.000011613 0.000001013 -0.000015101 0.000010415 0.000001282 -0.000010304 0.000021757 -0.000001456 -0.000023048 -0.000002803 -0.000000562 -0.000025456 0.000000910 0.000000066 -0.000017758 -0.000011094 -0.000004692 -0.000009093 -0.000013214 -0.000000915 0.000022827 -0.000000520 0.000003878 -0.000010386 0.000016120 -0.000004257 0.000020063 0.000008038 0.000003598 0.000005859 0.000020514 -0.000003162 -0.000001075 -0.000013244 0.000000156 0.000004193 -0.000015955 -0.000002988 0.000012075 -0.000006886 -0.000000604 -0.000001980 -0.000002590 427.1490999999997 AuxInfo=1/0/N:30,23,19,20,18,27,14,24,17,25,13,26,29,21,28,9,10,15,22,16,8,12,11,2,1,7,6,4,3,5/CRV:6.3,8.3,10.3,13.3,14.3,15.3,19.3,26.1,27.1,28.1/rA:58ClClOO1OO1O1CCCCCCCCCCCCCC3C3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s1s10;s3s8;s8;s9;s2s11s13;s11;s12s14;s10;s8;s18;s16s20;s4s12;s16;s16;s21;s5s22;s24;s6s25s27;s5s7;s29;s9;s10;s13;s13;s14;s14;s15;s17;s17;s18;s18;s19;s19;s19;s20;s20;s23;s23;s23;s24;s3;s25;s26;s26;s27;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000006605 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C23H28Cl2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 427.1490999999997 0 1 AuxInfo=1/0/N:30,23,19,20,18,27,14,24,17,25,13,26,29,21,28,9,10,15,22,16,8,12,11,2,1,7,6,4,3,5/CRV:6.3,8.3,10.3,13.3,14.3,15.3,19.3,26.1,27.1,28.1/rA:58ClClOO1OO1O1CCCCCCCCCCCCCC3C3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s1s10;s3s8;s8;s9;s2s11s13;s11;s12s14;s10;s8;s18;s16s20;s4s12;s16;s16;s21;s5s22;s24;s6s25s27;s5s7;s29;s9;s10;s13;s13;s14;s14;s15;s17;s17;s18;s18;s19;s19;s19;s20;s20;s23;s23;s23;s24;s3;s25;s26;s26;s27;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12870.inp" -scrdir="/scratch/" chk=000006605-Freq.chk nprocshared=4 mem=7GB #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 000006605 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 35 35 16 16 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 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 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 3 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000869 0.000167 0.092659 0.022569 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.891737e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3546.8734117823 372 856 372 120 120 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F C23H28Cl2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427.1490999999997 AuxInfo=1/0/N:30,23,19,20,18,27,14,24,17,25,13,26,29,21,28,9,10,15,22,16,8,12,11,2,1,7,6,4,3,5/CRV:6.3,8.3,10.3,13.3,14.3,15.3,19.3,26.1,27.1,28.1/rA:58ClClOO1OO1O1CCCCCCCCCCCCCC3C3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s1s10;s3s8;s8;s9;s2s11s13;s11;s12s14;s10;s8;s18;s16s20;s4s12;s16;s16;s21;s5s22;s24;s6s25s27;s5s7;s29;s9;s10;s13;s13;s14;s14;s15;s17;s17;s18;s18;s19;s19;s19;s20;s20;s23;s23;s23;s24;s3;s25;s26;s26;s27;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3586736 0.0688512 0.0652131 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= 29890 NPrTT= 148952 LenC2= 24344 LenP2D= 73216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 372 RedAO= T EigKep= 5.35D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 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= 331 333 335 336 336 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -2187.04880899741 -2186.31278996352 0.736019033884 -2186.92431348907 -0.611523525545 -2184.29267193752 2.631641551545 -2187.54342805441 -3.250756116887 -2187.56791093538 -0.024482880965 -2187.65510300992 -0.087192074543 -2187.66070586332 -0.005602853405 -2187.66437226612 -0.003666402794 -2187.66463254692 -0.000260280804 -2187.66467069266 -0.000038145734 -2187.66467915686 -0.000008464204 -2187.66442535668 0.000253800177 -2187.66443714834 -0.000011791655 -2187.66441572943 0.000021418908 -2187.66444177740 -0.000026047971 -2187.66444278404 -0.000001006635 -2187.66444279935 -0.000000015309 -2187.66444279976 -0.000000000412 -2187.66444279985 -0.000000000096 -2187.66444279980 0.000000000049 -2187.66444280 21 2.178830548580e+03 -1.223605954531e+04 4.322691142150e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 438898 IEndB= 438898 NGot= 939524096 MDV= 939240595 LenX= 939240595 LenY= 939101770 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523140 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= 700000000 NMat= 177 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 3.02D-14 1.00D-09 XBig12= 5.92D+02 1.62D+01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 3.02D-14 1.00D-09 XBig12= 4.34D+02 5.64D+00. 174 vectors produced by pass 2 Test12= 3.02D-14 1.00D-09 XBig12= 1.15D+00 7.17D-02. 174 vectors produced by pass 3 Test12= 3.02D-14 1.00D-09 XBig12= 1.10D-03 4.05D-03. 118 vectors produced by pass 4 Test12= 3.02D-14 1.00D-09 XBig12= 1.24D-07 2.17D-05. 7 vectors produced by pass 5 Test12= 3.02D-14 1.00D-09 XBig12= 1.03D-11 2.23D-07. 3 vectors produced by pass 6 Test12= 3.02D-14 1.00D-09 XBig12= 5.02D-15 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 824 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 369.793 -0.700 245.511 21.509 -0.911 215.116 599.404 8.987 460.060 80.093 -3.554 441.680 (Enter /mnt/data/applications/G09/g09/l716.exe) PT18070.300S 2017-04-14T14:53:39.000+02:00 -100.69797 -100.69290 -18.82577 -18.79325 -18.78438 -18.78098 -18.73606 -10.04884 -10.01467 -10.00582 -9.99025 -9.98577 -9.97862 -9.97303 -9.96237 -9.93816 -9.93781 -9.93634 -9.92105 -9.92095 -9.92079 -9.91873 -9.91683 -9.91438 -9.91359 -9.91158 -9.90967 -9.90757 -9.90722 -9.89672 -9.17699 -9.17178 -7.00249 -6.99715 -6.98932 -6.98897 -6.98410 -6.98397 -1.03027 -0.98336 -0.95460 -0.94815 -0.92552 -0.83589 -0.79758 -0.78297 -0.76004 -0.74275 -0.72805 -0.71630 -0.71261 -0.70145 -0.68313 -0.67208 -0.65702 -0.64553 -0.62834 -0.61637 -0.58979 -0.57251 -0.56377 -0.55526 -0.53185 -0.52825 -0.50644 -0.50231 -0.49540 -0.47576 -0.46391 -0.46344 -0.45985 -0.45137 -0.44051 -0.43415 -0.43170 -0.42517 -0.42113 -0.41459 -0.41405 -0.40356 -0.39904 -0.39575 -0.38946 -0.38771 -0.37805 -0.37630 -0.37475 -0.37199 -0.36735 -0.36381 -0.35529 -0.35472 -0.34844 -0.34552 -0.34137 -0.33968 -0.33905 -0.33321 -0.32974 -0.32750 -0.32561 -0.32369 -0.31594 -0.31219 -0.30618 -0.30448 -0.29197 -0.28723 -0.28132 -0.27698 -0.26650 -0.26620 -0.26262 -0.25842 -0.25535 -0.24808 -0.23725 -0.23208 -0.21845 -0.18650 -0.09987 -0.09751 -0.06373 -0.06304 -0.04027 -0.03438 0.01706 0.03858 0.04759 0.05377 0.06506 0.06582 0.07017 0.07896 0.08401 0.08769 0.09118 0.09412 0.09557 0.10493 0.10830 0.11079 0.11393 0.11844 0.12101 0.12375 0.12618 0.12696 0.13247 0.13609 0.13985 0.14361 0.14707 0.14863 0.15211 0.15383 0.15825 0.16220 0.16367 0.16949 0.17116 0.17373 0.18109 0.18218 0.18447 0.18871 0.19066 0.19753 0.20462 0.20774 0.21105 0.21466 0.21999 0.22429 0.22588 0.23146 0.23572 0.23868 0.24805 0.25189 0.25395 0.25959 0.26652 0.27279 0.27737 0.27879 0.28558 0.28691 0.29829 0.30057 0.30544 0.31025 0.32014 0.32341 0.33022 0.33475 0.33712 0.33876 0.34560 0.35629 0.35755 0.36065 0.36311 0.37017 0.37735 0.37960 0.38064 0.38729 0.39045 0.39333 0.40468 0.41057 0.41952 0.42153 0.42576 0.43206 0.44124 0.44704 0.45161 0.45587 0.45853 0.46646 0.47027 0.48042 0.48210 0.48342 0.48552 0.49995 0.50427 0.50791 0.51756 0.51860 0.52826 0.53530 0.53807 0.53998 0.55598 0.56454 0.56859 0.57655 0.57912 0.59347 0.59777 0.60145 0.61488 0.62543 0.62855 0.63766 0.64081 0.65949 0.66823 0.67875 0.68673 0.70185 0.71240 0.72044 0.73716 0.74710 0.74860 0.76726 0.77751 0.78659 0.79746 0.80235 0.80432 0.81666 0.82967 0.83564 0.85023 0.85434 0.86772 0.87763 0.88170 0.88913 0.89133 0.91005 0.91828 0.92143 0.93724 0.94837 0.95432 0.96344 0.96549 0.96717 0.97655 0.99306 1.00189 1.01630 1.01964 1.03027 1.03519 1.04776 1.05754 1.05992 1.06296 1.07219 1.08472 1.09609 1.10713 1.11357 1.12180 1.13619 1.15001 1.15236 1.15968 1.16825 1.17509 1.18357 1.19804 1.21037 1.21572 1.23214 1.24939 1.25520 1.26666 1.26897 1.29570 1.29722 1.31070 1.33758 1.36203 1.36981 1.40102 1.43642 1.47015 1.48045 1.51179 1.52403 1.63309 1.64463 1.67873 1.72004 1.74191 1.79187 5.89233 5.91834 5.95769 5.97143 5.98118 5.98277 8.79691 8.82147 22.34256 22.36173 22.42726 22.49743 22.54341 22.54622 22.56335 22.58126 22.58524 22.59607 22.59925 22.61370 22.63019 22.65229 22.66660 22.67052 22.68446 22.69511 22.72142 22.74441 22.74945 22.76511 22.77158 41.48255 41.51066 41.53970 41.54587 41.57437 217.69329 217.71857 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 Cl Cl O O 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 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 -0.030716 -0.028544 -0.444311 -0.188120 -0.229022 -0.247950 -0.257257 0.346610 -0.081850 -0.129464 -0.064359 0.121414 -0.492864 -0.554913 -0.565055 0.116027 -0.548693 -0.468349 -0.827962 -0.662746 0.624126 0.122778 -0.778317 -0.115524 -0.646580 -0.405271 -0.411720 0.181652 0.329136 -0.757262 0.278220 0.214569 0.234268 0.275787 0.222302 0.235774 0.311516 0.279459 0.239973 0.235797 0.250907 0.198258 0.255469 0.266531 0.215104 0.248382 0.261046 0.221287 0.246148 0.254435 0.344120 0.261119 0.265105 0.267137 0.252587 0.260595 0.252945 0.246261 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl O O 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 C -0.030716 -0.028544 -0.100191 -0.188120 -0.229022 -0.247950 -0.257257 0.346610 0.196370 0.085105 -0.064359 0.121414 0.017192 -0.096837 -0.253539 0.116027 -0.029261 0.018355 -0.107703 -0.199260 0.624126 0.122778 -0.049835 0.138910 -0.385461 0.126971 -0.159133 0.181652 0.329136 0.002539 0.00000 3.00161602e+00 -9.38371615e-01 1.14904449e+00 3.69793051e+02 -6.99884493e-01 2.45510802e+02 2.15090472e+01 -9.10976521e-01 2.15116256e+02 -19.0499 -7.6916 -6.2427 -0.0008 0.0016 0.0020 13.8622 20.0538 28.0020 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6019 19.9277 27.9119 29.2344 51.1486 61.3585 71.7373 82.1276 91.9694 99.8476 111.6345 145.2338 161.2652 165.9835 168.2006 184.5693 192.8861 195.7724 206.9977 216.2695 225.3788 238.2151 239.6177 254.8374 265.3242 268.2987 278.9945 298.8109 300.3745 312.6324 327.9359 345.1503 351.9414 357.8349 369.4052 397.2955 400.5177 415.8892 436.4556 444.7404 464.0588 480.9852 497.0555 505.3167 518.9543 545.7640 562.5967 568.0419 577.4624 591.4930 614.1749 632.5216 651.3830 672.1646 683.2014 694.6417 743.4132 760.3037 780.1362 788.9198 797.5881 814.9617 825.6955 832.9506 867.3255 882.4047 903.9861 906.1936 910.6972 917.8687 933.3492 936.0456 947.7608 967.4383 977.2159 986.8626 987.5104 995.3382 1001.5945 1011.0969 1015.8367 1021.3066 1033.9060 1034.5519 1044.1000 1064.2447 1088.0376 1095.5630 1104.7497 1112.8649 1126.0513 1130.8963 1153.0045 1164.3559 1168.3818 1175.2616 1180.1153 1201.8308 1208.4819 1213.4478 1218.6647 1227.9919 1233.8223 1244.2491 1249.3787 1253.3322 1277.8295 1282.6097 1292.8272 1297.0341 1303.0813 1316.9863 1326.3640 1327.9295 1337.2809 1342.8345 1348.7326 1351.5582 1366.1997 1378.5510 1386.3341 1391.7084 1404.4663 1426.7772 1452.6285 1453.9134 1457.0551 1463.3550 1464.1184 1467.3756 1475.2721 1479.5736 1481.7731 1482.7703 1496.7981 1560.3559 1616.7079 1618.8745 1639.3065 1666.9890 2946.5175 2958.2661 2987.2592 2990.4239 2993.1561 2994.9698 2998.5502 3001.0922 3007.8879 3021.5109 3044.7538 3051.1648 3057.8574 3062.0466 3065.3570 3076.3135 3079.1043 3088.5700 3090.1722 3095.8098 3101.6086 3104.8100 3115.6774 3128.7270 3142.6660 3143.6091 3181.2270 3522.7448 5.9932 5.5472 6.4208 6.7287 1.1079 5.2785 4.3258 5.6025 4.7590 6.2697 5.1017 2.3622 7.2304 3.9752 7.5637 7.2222 3.4426 2.5987 2.6252 3.7411 4.2676 3.3097 1.6113 2.0983 2.8025 3.1284 3.2838 4.3039 3.7338 4.1141 3.5118 3.2569 2.6900 2.7649 1.5221 3.2184 3.7853 3.5629 3.1673 2.9837 4.0774 4.0150 3.7676 3.9252 3.4944 3.8133 3.5606 3.1879 3.2503 3.1594 4.4518 4.9089 3.6731 3.9073 3.6453 3.2934 4.3118 4.0305 4.2481 4.5351 2.1196 1.6309 2.7112 2.0729 3.1659 2.5139 2.2146 2.4448 2.2173 2.1582 2.0671 2.8338 2.1475 1.9973 2.3972 2.2873 2.1168 3.0056 1.4019 2.9295 2.4842 2.5854 2.1318 2.3904 1.6573 2.9204 2.8970 2.2767 2.2430 2.2176 2.1337 2.1213 1.8155 1.5412 1.8967 1.9282 1.5796 2.2683 1.5502 1.3535 1.5467 1.3180 1.7229 1.5373 1.5917 1.6338 1.5905 1.4463 1.4699 1.8740 1.4107 1.4592 1.4005 1.3880 1.4635 1.2914 2.0587 1.4215 1.4090 1.4891 1.2345 1.5280 1.1832 1.0907 1.0596 1.0565 1.0869 1.0728 1.0757 1.0859 1.0623 1.0728 1.0671 1.0645 1.0646 8.5857 8.6435 9.9498 9.3774 7.3767 1.0791 1.0665 1.0768 1.0355 1.0495 1.0527 1.0606 1.0647 1.0385 1.0616 1.0573 1.0940 1.0857 1.1029 1.1003 1.0991 1.0974 1.1005 1.1042 1.0996 1.0938 1.0987 1.1056 1.0918 1.1026 1.0888 1.0947 1.0658 0.0007 0.0013 0.0029 0.0034 0.0017 0.0117 0.0131 0.0223 0.0237 0.0368 0.0375 0.0294 0.1108 0.0645 0.1261 0.1450 0.0755 0.0587 0.0663 0.1031 0.1277 0.1107 0.0545 0.0803 0.1162 0.1327 0.1506 0.2264 0.1985 0.2369 0.2225 0.2286 0.1963 0.2086 0.1224 0.2993 0.3578 0.3631 0.3555 0.3477 0.5173 0.5473 0.5484 0.5905 0.5545 0.6692 0.6640 0.6061 0.6386 0.6513 0.9894 1.1571 0.9182 1.0401 1.0025 0.9363 1.4040 1.3727 1.5233 1.6630 0.7945 0.6382 1.0891 0.8474 1.4032 1.1533 1.0663 1.1829 1.0835 1.0713 1.0610 1.4629 1.1365 1.1014 1.3487 1.3125 1.2162 1.7544 0.8286 1.7645 1.5104 1.5889 1.3426 1.5074 1.0645 1.9488 2.0206 1.6100 1.6129 1.6181 1.5941 1.5984 1.4220 1.2311 1.5255 1.5692 1.2961 1.9303 1.3339 1.1742 1.3534 1.1710 1.5453 1.4022 1.4639 1.5121 1.5301 1.4019 1.4475 1.8575 1.4113 1.4911 1.4516 1.4421 1.5420 1.3721 2.2064 1.5299 1.5495 1.6673 1.3979 1.7437 1.3751 1.3081 1.3173 1.3158 1.3596 1.3535 1.3586 1.3776 1.3622 1.3837 1.3805 1.3790 1.4053 12.3161 13.3108 15.3635 14.8476 12.0776 5.5197 5.4991 5.6613 5.4557 5.5397 5.5636 5.6186 5.6497 5.5359 5.7102 5.7749 6.0005 5.9813 6.0925 6.0914 6.1282 6.1298 6.1850 6.2124 6.2092 6.1997 6.2403 6.3237 6.2970 6.4158 6.3397 6.5273 7.7929 1.8534 1.3585 0.4559 2.5840 0.7279 3.2709 1.1901 1.0119 1.8918 2.0569 0.9286 0.3839 1.3918 1.7869 2.3569 2.3868 0.5092 2.9933 7.0732 4.6504 3.4953 1.0137 3.4233 0.8118 4.0884 2.3094 3.2462 4.4844 3.6974 6.1660 8.6152 0.6210 55.3785 32.9234 114.4298 24.6304 11.7330 7.2999 13.5039 2.9460 7.0198 1.1466 11.8399 0.6120 2.0897 5.0045 1.8745 6.3252 8.6481 0.9615 0.2151 1.8530 6.4211 20.2974 6.3735 7.1890 20.1217 28.6444 40.9786 13.9797 8.2916 28.5318 6.2475 5.6604 2.0496 27.9417 27.1329 63.4423 19.6942 17.2071 4.1782 20.1469 9.3068 3.5553 7.4974 3.6336 2.7962 17.0172 5.2379 23.4395 37.4862 23.2268 7.5607 9.8170 10.6798 1.5068 2.6532 9.7353 10.1358 1.6531 2.9668 6.6773 3.5992 12.8460 2.8465 19.2255 6.8173 111.7243 20.5015 7.3384 2.9233 71.8125 17.1700 7.5901 11.4137 52.7694 2.8731 5.1550 9.0847 18.7590 9.4199 8.0905 4.8050 5.2505 37.0848 1.8326 1.2654 2.2566 3.6498 14.2026 54.3961 16.8926 35.6633 24.9292 26.8621 17.9030 6.5469 2.8313 19.1011 7.1694 3.0158 8.5282 20.6344 5.5907 11.1304 192.1609 10.0073 97.0178 151.8614 132.7104 8.4687 23.3714 4.4004 21.9395 18.2975 2.3841 29.2677 37.5515 0.8007 12.9548 10.3036 28.2096 3.2716 23.1689 16.1043 18.2535 36.5166 17.5969 10.7890 20.1764 8.0628 5.9964 4.5476 9.8765 5.6953 3.4151 16.5570 8.6997 17 17 8 8 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 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 0.04 0.00 0.01 -0.01 0.01 0.07 -0.02 -0.02 0.08 0.03 -0.07 0.15 -0.01 0.06 -0.11 -0.01 -0.03 -0.13 0.20 -0.06 -0.12 -0.02 -0.01 0.08 -0.02 -0.01 0.07 -0.03 0.00 0.05 -0.02 0.01 0.02 -0.02 -0.01 0.08 -0.01 0.00 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