Gaussian 09 GINC-KIMIK2023 CBGUSER 000067420 EM64L-G09RevD.01 1-Jun-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 327.2433031999998 0 1 AuxInfo=1/0/N:14,22,19,25,17,23,20,10,13,12,8,26,16,21,11,18,24,15,7,4,9,6,5,1,3,2/CRV:6.3,7.3,14.3,16.3,17.3,18.3/rA:59FOOCCCCCCCCCCCC3CCC3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s2s5;s4;s6;s7s8;s9s10;s5;s7;s11;s11;s15s16;s17;s15;s18;s19;s20;s3s21s23;s22;s1s25;s4;s6;s7;s8;s8;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s17;s17;s2;s19;s19;s20;s21;s22;s22;s23;s25;s25;s3;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32684.inp" -scrdir="/scratch/" chk=000067420.chk nprocshared=4 mem=7GB #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 000067420 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 19 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 1 1 1 1 1 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 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 R62 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 18 19 19 19 20 20 21 21 22 22 22 23 23 25 25 25 26 26 26 9 47 24 57 5 6 10 27 8 9 14 7 11 28 12 15 29 12 30 31 13 32 13 33 34 16 17 35 36 37 38 39 40 41 42 18 20 18 43 44 19 45 46 21 22 48 49 23 50 24 51 25 52 53 24 54 26 55 56 58 59 1.3594 1.4145 0.9723 1.3601 0.9727 1.5434 1.531 1.5256 1.102 1.5337 1.5416 1.5503 1.5596 1.542 1.0985 1.5543 1.5261 1.0996 1.5412 1.0979 1.0966 1.5409 1.0974 1.5397 1.0946 1.0957 1.5364 1.5329 1.0987 1.0967 1.096 1.0958 1.0958 1.0965 1.0929 1.0944 1.4117 1.4068 1.5106 1.1001 1.0914 1.524 1.0955 1.0955 1.4067 1.5295 1.0925 1.0966 1.3963 1.086 1.3917 1.0883 1.5296 1.0969 1.0969 1.3885 1.0869 1.5192 1.0963 1.0959 1.094 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 24 5 5 5 6 6 10 4 4 4 8 8 9 4 4 4 7 7 11 6 6 6 12 12 15 5 5 5 12 12 30 2 2 2 5 5 13 4 4 4 13 13 33 6 6 6 16 16 17 7 7 7 8 8 36 9 9 9 10 10 38 5 5 5 40 40 41 7 7 18 11 11 11 18 18 43 11 11 11 19 19 45 15 15 16 17 17 17 22 22 48 15 15 23 18 18 24 19 19 19 25 25 52 20 20 24 3 3 21 22 22 22 26 26 55 1 1 1 25 25 58 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 47 57 6 10 27 10 27 27 8 9 14 9 14 14 7 11 28 11 28 28 12 15 29 15 29 29 12 30 31 30 31 31 5 13 32 13 32 32 13 33 34 33 34 34 16 17 35 17 35 35 8 36 37 36 37 37 10 38 39 38 39 39 40 41 42 41 42 42 18 20 20 18 43 44 43 44 44 19 45 46 45 46 46 16 21 21 22 48 49 48 49 49 23 50 50 24 51 51 25 52 53 52 53 53 24 54 54 21 23 23 26 55 56 55 56 56 25 58 59 58 59 59 107.474 108.9182 112.202 103.4246 107.8691 119.3871 107.1938 106.1679 108.0777 99.2078 114.9811 114.9298 109.2502 110.2496 108.4897 114.3437 108.3148 111.3541 108.2787 105.8425 110.8411 111.5927 108.0655 114.6244 105.8753 105.3212 111.8861 109.9005 110.7023 108.293 109.6292 106.2437 113.0835 111.7595 107.8979 104.0051 110.5516 109.5084 103.9662 112.0712 111.5383 111.3104 110.3887 107.6004 108.3642 114.892 108.0397 111.1199 106.8281 107.2544 113.561 109.7139 110.3231 110.0134 106.8988 106.0305 106.2651 112.139 109.9963 110.8017 110.8133 106.8795 110.5566 112.8565 112.4832 106.6113 107.0392 106.9339 120.968 120.7325 118.1579 114.531 107.3113 113.2097 105.8051 110.3228 104.8631 111.0579 111.2104 109.997 108.9971 108.5646 106.8878 122.4785 119.8398 117.639 110.8931 111.7873 110.0602 106.8272 109.6419 107.5169 121.3562 121.0901 117.5511 120.8882 119.8348 119.2767 111.3123 109.5838 109.6026 109.5267 109.5866 107.1349 120.0622 119.1842 120.7531 120.1637 120.1979 119.6373 111.5623 109.0681 110.1195 108.8898 109.3967 107.715 109.2146 108.0966 107.9793 111.6415 110.9323 108.8657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 47 47 57 57 6 6 6 10 10 10 27 27 27 5 5 5 10 10 10 27 27 27 5 5 5 6 6 6 27 27 27 4 4 4 9 9 9 14 14 14 4 4 4 8 8 8 14 14 14 4 4 4 8 8 8 9 9 9 4 4 4 11 11 11 28 28 28 4 4 4 7 7 7 28 28 28 6 6 6 15 15 15 29 29 29 6 6 12 12 29 29 5 5 5 30 30 30 31 31 31 2 2 2 5 5 5 32 32 32 4 4 4 33 33 33 34 34 34 6 6 6 17 17 17 35 35 35 6 6 6 16 16 16 35 35 35 7 7 20 20 7 7 18 18 11 11 43 43 44 44 11 11 11 45 45 45 46 46 46 15 15 16 16 17 17 17 48 48 48 49 49 49 15 15 50 50 18 18 51 51 19 19 19 52 52 52 53 53 53 20 20 54 54 22 22 22 55 55 55 56 56 56 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 9 9 9 24 24 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 24 24 24 24 26 26 26 26 26 26 26 26 26 5 13 32 21 23 8 9 14 8 9 14 8 9 14 7 11 28 7 11 28 7 11 28 13 33 34 13 33 34 13 33 34 12 30 31 12 30 31 12 30 31 2 13 32 2 13 32 2 13 32 40 41 42 40 41 42 40 41 42 12 15 29 12 15 29 12 15 29 16 17 35 16 17 35 16 17 35 8 36 37 8 36 37 8 36 37 18 20 18 20 18 20 7 36 37 7 36 37 7 36 37 10 38 39 10 38 39 10 38 39 9 38 39 9 38 39 9 38 39 18 43 44 18 43 44 18 43 44 19 45 46 19 45 46 19 45 46 16 21 16 21 23 50 23 50 15 21 15 21 15 21 22 48 49 22 48 49 22 48 49 24 51 24 51 25 52 53 25 52 53 25 52 53 24 54 24 54 3 23 3 23 26 55 56 26 55 56 26 55 56 3 21 3 21 1 58 59 1 58 59 1 58 59 174.5774 57.6173 -62.8308 -179.9077 -0.2857 -62.2273 177.6339 60.0956 167.8085 47.6697 -69.8687 55.615 -64.5238 177.9378 61.8743 -173.1861 -55.4511 -176.9516 -52.012 65.723 -56.3684 68.5712 -173.6938 -35.0434 -155.3712 83.9106 -160.5139 79.1584 -41.5598 78.3881 -41.9397 -162.6578 55.489 -64.8531 178.0929 165.2042 44.8621 -72.1919 -70.2823 169.3756 52.3216 -163.2374 -41.7961 75.6607 81.8013 -156.7575 -39.3006 -42.1852 79.2561 -163.287 179.1908 -61.5074 59.5933 -59.1201 60.1818 -178.7175 68.0882 -172.61 -51.5093 -54.406 176.5324 61.1915 178.9083 49.8467 -65.4942 62.9425 -66.119 178.54 173.3551 -61.7152 57.9559 -63.2346 61.6951 -178.6337 54.2173 179.147 -61.1819 51.0351 -72.529 171.0139 178.4548 54.8907 -61.5663 -65.9163 170.5196 54.0625 -19.7589 164.6477 -146.7946 37.612 97.2564 -78.3371 -52.1484 71.2521 -174.0513 69.127 -167.4725 -52.7759 -175.3613 -51.9608 62.7358 143.6267 22.4224 -96.3697 21.307 -99.8972 141.3107 -96.8706 141.9252 23.133 8.369 130.4272 -111.1026 129.2088 -108.733 9.7372 -111.3685 10.6897 129.1599 45.9501 -71.1688 173.6179 -81.1821 161.699 46.4857 162.1366 45.0177 -70.1956 174.9808 -63.4464 54.7715 -61.5448 60.028 178.246 54.875 176.4478 -65.3342 3.8261 -178.6071 179.5301 -2.9031 178.119 -1.2754 2.4044 -176.99 -17.5183 164.8642 100.4592 -77.1584 -146.6409 35.7416 -178.7607 62.1431 -57.2655 58.3808 -60.7154 179.876 -57.7052 -176.8014 63.79 1.7363 -178.4871 179.4194 -0.8041 -178.6957 59.9984 -57.3018 -56.6562 -177.9621 64.7377 59.5639 -61.742 -179.0422 -0.6704 179.5853 178.7447 -0.9997 179.6696 0.0455 -0.1082 -179.7323 -179.4245 60.2499 -57.7517 -58.0853 -178.4108 63.5875 59.1723 -61.1533 -179.1549 179.7902 -0.5858 -0.4695 179.1545 -59.7508 59.7326 -178.6515 60.6793 -179.8372 -58.2214 178.1589 -62.3576 59.2582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 354 354 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 59 59 59 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= 24753 NPrTT= 123901 LenC2= 20917 LenP2D= 63940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 3.62D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 354 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00159 0.00273 0.00357 0.00370 0.00399 0.00443 0.00503 0.00516 0.00718 0.00818 0.00914 0.01086 0.01174 0.01498 0.01537 0.01671 0.02069 0.02076 0.02096 0.02184 0.02198 0.02216 0.02229 0.02298 0.02450 0.03098 0.03312 0.03463 0.03516 0.03534 0.03556 0.03560 0.03787 0.03864 0.04165 0.04299 0.04487 0.04518 0.04608 0.04736 0.04749 0.04819 0.04841 0.04866 0.04889 0.04915 0.05028 0.05117 0.05225 0.05301 0.05326 0.05399 0.05562 0.05589 0.05646 0.05680 0.05816 0.05846 0.06036 0.06203 0.06948 0.07088 0.07189 0.07337 0.08043 0.08146 0.08352 0.08384 0.08392 0.08524 0.08574 0.09467 0.09622 0.09972 0.11091 0.11808 0.12211 0.12259 0.12327 0.12497 0.13025 0.13425 0.14457 0.15187 0.15750 0.15917 0.15990 0.16000 0.16008 0.16010 0.16027 0.16071 0.16139 0.16689 0.17302 0.17823 0.18656 0.19272 0.20955 0.21674 0.21876 0.21904 0.21940 0.22267 0.22414 0.23236 0.23458 0.24433 0.24630 0.25099 0.26294 0.26649 0.26956 0.27075 0.27720 0.27880 0.28369 0.28653 0.28978 0.29209 0.29343 0.29432 0.29588 0.29713 0.29790 0.30140 0.30811 0.31095 0.33459 0.33712 0.33820 0.33827 0.33858 0.33928 0.33933 0.34015 0.34037 0.34047 0.34070 0.34083 0.34085 0.34090 0.34131 0.34153 0.34161 0.34188 0.34208 0.34250 0.34276 0.34332 0.34370 0.34432 0.34474 0.34572 0.34728 0.34989 0.35150 0.35334 0.35432 0.38186 0.39709 0.41461 0.43949 0.44190 0.45831 0.46818 0.47512 0.52483 0.52863 0.53850 RFO step: Lambda=-3.42150625D-08. 1 2 0.00052280 0.00000011 0.00000008 0.00000003 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 R62 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 2.78126 2.77823 1.87029 2.66403 1.86936 2.95557 2.90964 2.93365 2.10622 2.92402 2.93123 2.93287 2.95055 2.94030 2.10128 2.94525 2.90218 2.10638 2.93467 2.09968 2.09167 2.95860 2.10571 2.96681 2.08783 2.09117 2.92674 2.93615 2.09935 2.09314 2.09075 2.08971 2.08943 2.08447 2.08418 2.08720 2.70001 2.67976 2.88615 2.09817 2.09088 2.92186 2.09494 2.09653 2.67215 2.91942 2.09575 2.09985 2.66428 2.06964 2.66177 2.07044 2.91803 2.09871 2.09270 2.67186 2.07497 2.88381 2.09331 2.09905 2.09153 2.08937 1.90182 1.92949 1.95529 1.82041 1.84588 2.09594 1.86663 1.86379 1.89174 1.73044 1.98479 2.01760 1.92647 1.90753 1.88935 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0.00060 0.00060 0.00034 0.00047 0.00047 0.00020 0.00020 0.00019 0.00009 0.00009 0.00007 0.00019 0.00019 0.00018 -0.00005 0.00006 -0.00013 -0.00002 -0.00002 0.00004 0.00006 0.00012 -0.00025 -0.00036 -0.00044 -0.00055 -0.00043 -0.00055 0.00032 0.00033 0.00032 0.00034 0.00036 0.00035 0.00032 0.00033 0.00032 -0.00005 -0.00002 0.00006 0.00009 0.00024 0.00021 0.00020 0.00024 0.00021 0.00020 0.00026 0.00023 0.00022 -0.00002 0.00000 -0.00008 -0.00006 0.00006 0.00009 0.00003 0.00006 -0.00022 -0.00021 -0.00017 -0.00018 -0.00017 -0.00013 -0.00021 -0.00020 -0.00016 -0.00002 -0.00005 -0.00005 -0.00007 0.00004 -0.00007 0.00015 0.00001 -0.00009 0.00013 0.00000 -0.00010 0.00012 2.78141 2.77833 1.87026 2.66410 1.86935 2.95564 2.90962 2.93356 2.10621 2.92404 2.93112 2.93282 2.95052 2.94023 2.10125 2.94528 2.90213 2.10637 2.93464 2.09967 2.09166 2.95861 2.10566 2.96680 2.08781 2.09117 2.92676 2.93609 2.09933 2.09314 2.09073 2.08967 2.08943 2.08446 2.08416 2.08719 2.70001 2.67972 2.88612 2.09819 2.09083 2.92184 2.09493 2.09651 2.67212 2.91938 2.09573 2.09982 2.66431 2.06964 2.66175 2.07043 2.91801 2.09870 2.09269 2.67180 2.07495 2.88375 2.09330 2.09903 2.09149 2.08933 1.90169 1.92940 1.95531 1.82028 1.84586 2.09599 1.86668 1.86381 1.89179 1.73035 1.98483 2.01760 1.92649 1.90750 1.88941 2.01013 1.88570 1.93964 1.88571 1.84876 1.93843 1.95390 1.85607 1.98560 1.85076 1.86982 1.94734 1.90118 1.92813 1.90167 1.91780 1.86564 1.93688 1.99146 1.90541 1.82240 1.89358 1.91083 1.81384 1.95214 1.93592 1.95868 1.93699 1.86779 1.87262 1.98844 1.87924 1.96397 1.87972 1.87546 1.96889 1.90371 1.91964 1.92851 1.88698 1.85251 1.84535 1.89526 1.95155 1.93870 1.95549 1.87752 1.90378 1.95202 1.96028 1.89234 1.87395 1.87873 2.11772 2.10583 2.05829 1.97723 1.89247 1.93722 1.89539 1.90855 1.84795 1.98811 1.91785 1.90826 1.89859 1.88872 1.85763 2.12391 2.09336 2.06581 1.96741 1.91888 1.90786 1.89805 1.91201 1.85631 2.13455 2.08802 2.06060 2.11106 2.10390 2.06822 1.97024 1.90948 1.91269 1.90989 1.89923 1.85898 2.07568 2.10051 2.10699 2.04356 2.14621 2.09339 1.98164 1.91565 1.91821 1.89960 1.88277 1.86190 1.90861 1.85536 1.85346 1.95612 1.95893 1.92547 -3.11133 1.11900 -1.02505 -3.12912 0.00577 -1.06701 3.10472 1.08252 2.92289 0.81143 -1.21077 0.96054 -1.15091 3.11007 1.07259 -3.02780 -0.96549 -3.06659 -0.88380 1.17851 -0.94233 1.24046 -2.98042 -0.55799 -2.67477 1.52458 -2.76609 1.40032 -0.68352 1.39143 -0.72535 -2.80919 0.96331 -1.13678 3.10216 2.88630 0.78621 -1.25804 -1.22106 2.96204 0.91779 -2.90239 -0.74909 1.28745 1.36390 -2.76599 -0.72945 -0.82173 1.33156 -2.91508 2.95273 -1.23733 0.87738 -1.20001 0.89311 3.00782 1.03748 3.13060 -1.03787 -0.97972 3.06286 1.02621 3.07954 0.83893 -1.19772 1.05836 -1.18225 3.06429 2.98018 -1.11698 0.96112 -1.14657 1.03946 3.11756 0.89730 3.08333 -1.12175 0.92980 -1.22016 3.03799 -3.12995 1.00327 -1.02176 -1.07943 3.05379 1.02876 -0.29207 2.90642 -2.50746 0.69103 1.73626 -1.34843 -0.92770 1.20842 -3.05442 1.17210 -2.97497 -0.95462 -3.07245 -0.93633 1.08401 2.54198 0.46028 -1.60862 0.42445 -1.65725 2.55703 -1.60011 2.60138 0.53247 0.08275 2.13552 -2.04730 2.19516 -2.03526 0.06510 -1.99909 0.05368 2.15404 0.89155 -1.21374 3.04660 -1.30911 2.86878 0.84594 2.91028 0.80499 -1.21785 2.89504 -1.25300 0.77980 -1.25150 0.88364 2.91644 0.81479 2.94994 -1.30045 0.06524 -3.09176 -3.13175 -0.00557 3.09543 -0.03990 0.00884 -3.12650 -0.38009 2.77667 1.72354 -1.40288 -2.55081 0.60596 -3.10901 1.05336 -0.97821 1.02849 -1.09233 -3.12390 -0.98293 -3.10374 1.14787 -0.00233 3.13574 3.12436 -0.02076 -3.12437 1.02764 -1.00455 -0.99178 -3.12296 1.12803 1.03035 -1.10082 -3.13301 -0.00405 -3.14154 3.13138 -0.00611 -3.14079 0.00730 0.00426 -3.13084 3.10716 0.97690 -1.06561 -1.04508 3.10784 1.06533 0.97974 -1.15052 3.09016 -3.13883 -0.00413 -0.00135 3.13335 -1.10714 0.94568 3.12387 1.03201 3.08483 -1.02017 3.04583 -1.18454 0.99365 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000006 0.002040 0.000523 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.178585e-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 R62 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 18 19 19 19 20 20 21 21 22 22 22 23 23 25 25 25 26 26 26 9 47 24 57 5 6 10 27 8 9 14 7 11 28 12 15 29 12 30 31 13 32 13 33 34 16 17 35 36 37 38 39 40 41 42 18 20 18 43 44 19 45 46 21 22 48 49 23 50 24 51 25 52 53 24 54 26 55 56 58 59 1.4718 1.4702 0.9897 1.4097 0.9892 1.564 1.5397 1.5524 1.1146 1.5473 1.5511 1.552 1.5614 1.5559 1.1119 1.5586 1.5358 1.1146 1.553 1.1111 1.1069 1.5656 1.1143 1.57 1.1048 1.1066 1.5488 1.5537 1.1109 1.1076 1.1064 1.1058 1.1057 1.1031 1.1029 1.1045 1.4288 1.4181 1.5273 1.1103 1.1064 1.5462 1.1086 1.1094 1.414 1.5449 1.109 1.1112 1.4099 1.0952 1.4085 1.0956 1.5442 1.1106 1.1074 1.4139 1.098 1.526 1.1077 1.1108 1.1068 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 24 5 5 5 6 6 10 4 4 4 8 8 9 4 4 4 7 7 11 6 6 6 12 12 15 5 5 5 12 12 30 2 2 2 5 5 13 4 4 4 13 13 33 6 6 6 16 16 17 7 7 7 8 8 36 9 9 9 10 10 38 5 5 5 40 40 41 7 7 18 11 11 11 18 18 43 11 11 11 19 19 45 15 15 16 17 17 17 22 22 48 15 15 23 18 18 24 19 19 19 25 25 52 20 20 24 3 3 21 22 22 22 26 26 55 1 1 1 25 25 58 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 47 57 6 10 27 10 27 27 8 9 14 9 14 14 7 11 28 11 28 28 12 15 29 15 29 29 12 30 31 30 31 31 5 13 32 13 32 32 13 33 34 33 34 34 16 17 35 17 35 35 8 36 37 36 37 37 10 38 39 38 39 39 40 41 42 41 42 42 18 20 20 18 43 44 43 44 44 19 45 46 45 46 46 16 21 21 22 48 49 48 49 49 23 50 50 24 51 51 25 52 53 52 53 53 24 54 54 21 23 23 26 55 56 55 56 56 25 58 59 58 59 59 108.9662 110.5518 112.0296 104.302 105.761 120.0888 106.95 106.787 108.3887 99.1467 113.7202 115.6 110.3784 109.2933 108.2516 115.174 108.0401 111.1361 108.0447 105.9263 111.0708 111.9474 106.3406 113.7651 106.0405 107.1345 111.5711 108.9281 110.4746 108.9612 109.8811 106.8942 110.9753 114.1075 109.1744 104.4169 108.4877 109.4793 103.9279 111.8443 110.9201 112.224 110.9839 107.0168 107.2965 113.935 107.6716 112.5242 107.6991 107.4518 112.8143 109.0745 109.9854 110.4913 108.1153 106.1427 105.7321 108.5827 111.8209 111.0782 112.0462 107.5707 109.0782 111.8398 112.3157 108.4243 107.3729 107.6424 121.334 120.6602 117.9289 113.2902 108.4372 110.9862 108.5979 109.3499 105.8802 113.9128 109.8852 109.3353 108.7796 108.2133 106.4346 121.6963 119.9418 118.3561 112.724 109.944 109.3133 108.7512 109.5494 106.3577 122.3019 119.6351 118.0621 120.9568 120.5417 118.5012 112.8862 109.4037 109.5882 109.4283 108.82 106.5124 118.9295 120.3516 120.7185 117.0882 122.9721 119.9386 113.5411 109.759 109.9047 108.8384 107.8718 106.6809 109.3605 106.3087 106.1998 112.0726 112.2344 110.3174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47 47 47 57 57 6 6 6 10 10 10 27 27 27 5 5 5 10 10 10 27 27 27 5 5 5 6 6 6 27 27 27 4 4 4 9 9 9 14 14 14 4 4 4 8 8 8 14 14 14 4 4 4 8 8 8 9 9 9 4 4 4 11 11 11 28 28 28 4 4 4 7 7 7 28 28 28 6 6 6 15 15 15 29 29 29 6 6 12 12 29 29 5 5 5 30 30 30 31 31 31 2 2 2 5 5 5 32 32 32 4 4 4 33 33 33 34 34 34 6 6 6 17 17 17 35 35 35 6 6 6 16 16 16 35 35 35 7 7 20 20 7 7 18 18 11 11 43 43 44 44 11 11 11 45 45 45 46 46 46 15 15 16 16 17 17 17 48 48 48 49 49 49 15 15 50 50 18 18 51 51 19 19 19 52 52 52 53 53 53 20 20 54 54 22 22 22 55 55 55 56 56 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 9 9 9 24 24 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 24 24 24 24 26 26 26 26 26 26 26 26 5 13 32 21 23 8 9 14 8 9 14 8 9 14 7 11 28 7 11 28 7 11 28 13 33 34 13 33 34 13 33 34 12 30 31 12 30 31 12 30 31 2 13 32 2 13 32 2 13 32 40 41 42 40 41 42 40 41 42 12 15 29 12 15 29 12 15 29 16 17 35 16 17 35 16 17 35 8 36 37 8 36 37 8 36 37 18 20 18 20 18 20 7 36 37 7 36 37 7 36 37 10 38 39 10 38 39 10 38 39 9 38 39 9 38 39 9 38 39 18 43 44 18 43 44 18 43 44 19 45 46 19 45 46 19 45 46 16 21 16 21 23 50 23 50 15 21 15 21 15 21 22 48 49 22 48 49 22 48 49 24 51 24 51 25 52 53 25 52 53 25 52 53 24 54 24 54 3 23 3 23 26 55 56 26 55 56 26 55 56 3 21 3 21 1 58 59 1 58 59 1 58 -178.2769 64.0986 -58.748 -179.2812 0.336 -61.1537 177.8671 62.0 167.4488 46.4697 -69.3975 55.0131 -65.9661 178.1668 61.4597 -173.4733 -55.3121 -175.6905 -50.6235 67.5377 -53.9854 71.0816 -170.7573 -31.9434 -153.2249 87.3833 -158.4616 80.2569 -39.1349 79.7535 -41.528 -160.9198 55.2012 -65.1266 177.7457 165.3847 45.0569 -72.0708 -69.9481 169.7241 52.5964 -166.2944 -42.9127 73.7667 78.146 -158.4723 -41.7929 -47.0813 76.3003 -167.0202 169.1799 -70.8936 50.2672 -68.7608 51.1657 172.3264 59.4385 179.3649 -59.4743 -56.1207 175.5004 58.8112 176.4561 48.0772 -68.612 60.6482 -67.7307 175.5801 170.7588 -63.9884 55.0755 -65.6873 59.5654 178.6293 51.4208 176.6736 -64.2625 53.2562 -69.9254 174.048 -179.3496 57.4688 -58.5578 -61.8624 174.956 58.9294 -16.7488 166.5063 -143.6873 39.5679 99.4604 -77.2844 -53.1435 69.2469 -174.9966 67.1649 -170.4447 -54.6882 -176.0275 -53.6371 62.1195 145.6573 26.3894 -92.1447 24.328 -94.9399 146.526 -91.6622 149.0698 30.5358 4.7181 122.3241 -117.3354 125.7454 -116.6487 3.6918 -114.5651 3.0409 123.3813 51.0621 -69.5692 174.5307 -75.0341 164.3345 48.4344 166.7272 46.0959 -69.8042 165.8618 -71.8034 44.6686 -71.711 50.6238 167.0958 46.6731 169.0079 -74.5202 3.7408 -177.1486 -179.4283 -0.3178 177.3566 -2.2887 0.5034 -179.1418 -21.7634 159.1124 98.7769 -80.3473 -146.1259 34.7499 -178.1513 60.3342 -56.0658 58.9083 -62.6062 -179.0062 -56.3357 -177.8502 65.7498 -0.1306 179.6657 179.0094 -1.1943 -179.0274 58.8672 -57.5684 -56.8387 -178.9442 64.6203 59.0202 -63.0852 -179.5207 -0.2308 -179.9973 179.4198 -0.3467 -179.9575 0.4132 0.2422 -179.3872 178.0399 55.9841 -61.0451 -59.8685 178.0756 61.0465 56.1472 -65.9086 177.0622 -179.8402 -0.2335 -0.0746 179.5321 -63.4365 54.1876 178.9758 59.1291 176.7532 -58.4586 174.5126 -67.8633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 = 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55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 -0.9047 2.2548 0.3607 2.4562 -174.1896 -134.9921 -157.8130 -4.8909 7.7085 12.6135 -18.5247 20.6728 -2.1481 -4.8909 7.7085 12.6135 0.4783 -52.1800 -2.1760 11.6426 45.2271 46.3613 -15.4743 -23.5053 -52.8936 54.7919 -9556.3360 -5208.6237 -1024.5700 -248.3916 258.1092 -194.4147 265.9776 4.5474 -12.7103 -2169.3047 -1767.3055 -1220.3688 178.6402 -24.2629 -75.4929 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327.2433031999998 AuxInfo=1/0/N:14,22,19,25,17,23,20,10,13,12,8,26,16,21,11,18,24,15,7,4,9,6,5,1,3,2/CRV:6.3,7.3,14.3,16.3,17.3,18.3/rA:59FOOCCCCCCCCCCCC3CCC3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s2s5;s4;s6;s7s8;s9s10;s5;s7;s11;s11;s15s16;s17;s15;s18;s19;s20;s3s21s23;s22;s1s25;s4;s6;s7;s8;s8;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s17;s17;s2;s19;s19;s20;s21;s22;s22;s23;s25;s25;s3;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1832449 0.1275625 0.0833013 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 305 305 305 306 307 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 24753 NPrTT= 123901 LenC2= 20794 LenP2D= 63424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 4.14D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 305 305 305 305 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1144.46262724770 -1144.62645686056 -0.163829612857 -1145.00038494893 -0.373928088370 -1145.00602199845 -0.005637049525 -1145.01688859375 -0.010866595296 -1145.01809711283 -0.001208519080 -1145.01815479443 -0.000057681602 -1145.01816318748 -0.000008393053 -1145.01927859938 -0.001115411894 -1145.01929546482 -0.000016865441 -1145.01929403451 0.000001430308 -1145.01929582540 -0.000001790885 -1145.01929585931 -0.000000033911 -1145.01929586122 -0.000000001910 -1145.01929586148 -0.000000000265 -1145.01929586150 -0.000000000015 -1145.01929586149 0.000000000010 -1145.01929586 17 1.140754499170e+03 -7.568082708913e+03 2.833616806728e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341408 IEndB= 341408 NGot= 939524096 MDV= 939305931 LenX= 939305931 LenY= 939199214 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. -3.55921899e-01 8.87125193e-01 1.41898291e-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 58 59 9 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 1 1 1 1 1 0.020091671 -0.040099503 -0.060070564 -0.029347010 -0.018544906 -0.001016425 0.026813794 -0.013303372 0.018203262 0.004641124 -0.006055042 0.007022791 -0.006238847 -0.006484135 -0.008802374 0.003418974 0.000840872 -0.007128916 -0.003965288 -0.001317578 0.004010473 0.001485169 -0.001908411 -0.000617851 0.012713417 -0.001277217 0.008419421 0.005758759 0.005669605 0.006889905 0.002856171 -0.004563366 -0.002298624 0.001607438 -0.000474130 0.000879997 0.005187089 0.012483367 0.000685469 0.000781102 0.003200161 0.000201411 -0.007707047 0.005115098 -0.004705371 -0.012392723 -0.006639693 0.005842601 -0.000971004 -0.002513291 0.006140388 0.005043336 -0.001525313 0.002243991 0.003572779 0.007049085 -0.011890962 -0.001703944 -0.001274523 -0.001059778 0.003658053 0.006147733 0.006145923 0.001466169 0.001424139 0.006295071 -0.012179624 -0.000773559 -0.014558916 -0.010656287 0.012661355 -0.000123645 -0.001678049 0.002409313 -0.004905210 -0.011620178 0.030224247 0.049319461 0.000679585 0.000565862 -0.008036944 -0.003926534 -0.004958610 0.005164490 0.001408722 0.008798423 -0.005514253 0.002458112 0.006151953 -0.005659865 -0.005928939 -0.003083551 -0.001323219 0.009897334 0.000994959 -0.009028783 0.005950010 0.003608062 0.002374270 0.001120014 -0.003046869 0.006379455 -0.002380101 0.005336584 0.005066921 -0.001433323 -0.004490084 0.005329169 0.002799466 -0.004663078 -0.005246140 -0.007057004 -0.002466389 0.002164688 0.000450606 0.007729677 -0.001249154 -0.004302402 0.001501217 -0.003486218 0.005764501 -0.004796084 0.000639153 -0.001253896 0.004675231 0.004860385 -0.002914145 -0.001056788 0.007916985 0.006839944 0.002930045 0.000291674 0.001376641 -0.005132737 -0.005728284 -0.004632067 0.006127698 -0.003314809 -0.011049598 0.011919716 -0.001715360 0.002973944 -0.007517016 0.004263289 -0.002039873 0.003815538 0.007279438 -0.005619515 0.000896080 -0.003558103 0.004181186 0.000012174 0.003342769 -0.004534887 0.006289448 -0.003605378 0.001403769 -0.002924799 -0.005079945 0.001324119 -0.007216082 -0.004616115 0.004933240 -0.004755027 0.003481175 -0.001127279 0.004502513 0.006541412 0.002861535 -0.013746635 -0.007509175 -0.006741292 0.008444656 -0.000885680 0.007883081 0.005082975 0.005340625 0.060070564 0.009665593 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1145.04413815075 -1145.04414739536 -0.000009244611 -1145.04414722348 0.000000171882 -1145.04414750466 -0.000000281183 -1145.04414750705 -0.000000002396 -1145.04414750903 -0.000000001977 -1145.04414750920 -0.000000000165 -1145.04414750917 0.000000000027 -1145.04414751 8 1.139095079872e+03 -7.507280966489e+03 2.804316845223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341408 IEndB= 341408 NGot= 939524096 MDV= 939305931 LenX= 939305931 LenY= 939199214 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. (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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-9.900376 -9.899293 -9.898458 -9.897916 -9.895698 -9.892155 -9.891747 -9.891355 -9.891099 -9.890996 -9.890884 -9.890646 -9.889693 -9.886485 -9.884860 -9.883417 -9.868235 -1.048112 -0.961941 -0.921578 -0.787189 -0.769846 -0.740233 -0.725881 -0.713131 -0.684655 -0.682572 -0.666492 -0.652169 -0.635369 -0.614085 -0.605689 -0.599773 -0.563259 -0.550524 -0.544826 -0.539102 -0.520580 -0.517190 -0.505590 -0.487548 -0.469175 -0.459886 -0.447251 -0.435645 -0.428676 -0.427191 -0.421079 -0.416250 -0.409234 -0.404667 -0.392356 -0.386086 -0.384687 -0.378857 -0.369732 -0.368950 -0.364260 -0.356216 -0.350422 -0.349145 -0.345635 -0.336914 -0.331494 -0.330405 -0.325176 -0.320531 -0.317999 -0.307355 -0.303928 -0.302975 -0.300887 -0.293091 -0.287997 -0.284850 -0.283767 -0.281198 -0.273546 -0.271952 -0.270186 -0.266821 -0.265288 -0.260107 -0.254198 -0.245695 -0.233666 -0.212171 -0.211526 -0.184322 -0.032371 -0.016698 0.037218 0.037880 0.038933 0.070056 0.075990 0.082010 0.087066 0.090479 0.091678 0.095978 0.097549 0.105553 0.110958 0.115544 0.117000 0.122948 0.125362 0.129638 0.133608 0.138907 0.140318 0.143562 0.145470 0.149854 0.153787 0.154803 0.160095 0.164574 0.167266 0.167788 0.170803 0.175358 0.176066 0.184293 0.189395 0.193555 0.196370 0.199908 0.202537 0.205360 0.207765 0.214643 0.217180 0.222919 0.224053 0.227419 0.230261 0.233862 0.238192 0.243322 0.249860 0.251612 0.257265 0.263844 0.264423 0.274229 0.279586 0.280681 0.289172 0.292626 0.296335 0.302516 0.302902 0.307228 0.309517 0.314937 0.321524 0.326767 0.328972 0.335443 0.340496 0.343530 0.353964 0.358514 0.364026 0.369868 0.371277 0.376480 0.378464 0.380366 0.384637 0.390724 0.394823 0.400986 0.403111 0.408579 0.414357 0.420421 0.424794 0.427207 0.432986 0.439201 0.443538 0.445489 0.448216 0.450497 0.459790 0.471627 0.475913 0.487514 0.496763 0.506303 0.514668 0.516477 0.521834 0.525532 0.527555 0.537557 0.553427 0.556531 0.564592 0.570739 0.573719 0.583580 0.593906 0.603891 0.608332 0.627768 0.641894 0.646928 0.659355 0.667263 0.697458 0.703516 0.714390 0.719531 0.729085 0.751840 0.754412 0.769982 0.796100 0.807040 0.813671 0.821905 0.845199 0.863271 0.868139 0.870885 0.888022 0.901873 0.915709 0.925566 0.930013 0.932844 0.945431 0.947130 0.960465 0.966465 0.972934 0.986361 0.989808 0.994850 1.002815 1.010962 1.015877 1.024293 1.035607 1.048572 1.051499 1.058706 1.065076 1.072996 1.092393 1.096989 1.101013 1.112550 1.116243 1.129260 1.131367 1.138667 1.148759 1.163371 1.169457 1.189881 1.201253 1.210920 1.214778 1.223425 1.228173 1.252791 1.265395 1.271012 1.277343 1.299599 1.313423 1.327869 1.349807 1.367179 1.391274 1.402075 1.456715 1.474449 1.496660 1.523479 1.555425 1.634037 1.665550 1.742380 1.813333 1.853098 22.339742 22.465431 22.495444 22.548453 22.557514 22.590562 22.608608 22.611527 22.630837 22.636960 22.649483 22.669606 22.681841 22.690404 22.702439 22.709731 22.721426 22.726541 22.737495 22.749550 22.771242 22.783872 22.814720 41.526487 41.566010 52.953050 37.170016 29.117040 29.117848 15.960253 15.956763 15.959336 15.954387 15.957096 15.954330 15.957892 15.953844 15.956939 15.954351 15.957731 15.956624 15.956160 15.955741 15.957381 15.958054 15.953004 15.957363 15.957719 15.957177 15.957046 15.956991 15.955748 3.670852 2.582164 2.527539 1.355531 1.434197 1.394547 1.428948 1.384198 1.528313 1.472238 1.601839 1.546414 1.503878 1.555083 1.559084 1.347171 1.506933 1.469167 1.515483 1.512635 1.343621 1.304761 1.426051 1.578813 1.169614 1.364386 1.290427 1.224035 1.178793 1.221590 1.206302 1.199790 1.388254 1.358395 1.530118 1.217895 1.238340 1.245050 1.117933 1.279610 1.268060 1.239017 1.337034 1.260945 1.316572 1.403090 1.318737 1.270958 1.212966 1.337585 1.548057 1.484672 1.301611 1.442700 1.557818 1.288264 1.614790 1.550827 1.587029 1.355984 1.624492 1.569504 2.187708 1.758966 1.564821 1.516719 1.388015 1.568146 1.502277 1.206346 2.166678 1.610329 1.362648 1.628691 1.429060 1.462714 2.302563 1.131892 1.094662 1.131060 1.120485 1.240406 1.081372 1.250233 1.284363 1.395858 1.226782 1.179467 1.252660 1.313873 1.130731 1.296378 1.188522 1.287047 1.181896 1.250163 1.519062 1.215014 1.268317 1.218874 1.440495 1.574580 1.313984 1.264445 1.175550 1.263617 1.207433 1.433901 1.331959 1.432548 1.598200 1.360465 1.386427 1.447904 1.414120 1.426322 1.424691 1.375365 1.409562 1.379945 1.414423 1.447807 1.630181 1.424879 1.372364 1.500964 1.539756 1.389253 1.583079 1.507533 1.424731 1.515007 1.434990 1.554727 1.585176 1.410173 1.619705 1.342507 1.458230 1.704076 1.486541 1.450527 1.715926 1.775184 1.641268 1.729075 1.749255 1.783876 1.683030 1.959489 1.740741 1.704055 1.731437 2.109648 1.720668 1.935936 1.959281 1.997867 2.087900 2.277124 1.902805 2.142067 1.916788 2.232191 2.174954 1.895327 2.203086 2.360524 2.290058 2.116293 1.863235 2.246396 2.105571 2.184884 2.055339 2.270392 1.691446 2.022979 2.065547 2.210996 2.134606 1.993280 2.098498 2.053715 1.743851 2.030253 2.084992 2.066252 2.061190 2.401657 2.364860 2.268863 2.732941 2.252154 2.334357 2.093444 2.220155 2.401137 2.527845 2.215181 2.078813 2.082310 2.278091 2.439435 2.547393 2.445004 2.522263 2.812701 2.444240 2.650476 2.732526 2.716102 2.739073 2.976215 2.840339 2.827808 3.045908 2.829417 3.017149 2.987397 2.817732 2.987588 3.058821 3.011524 2.887566 2.892085 3.099691 2.910564 2.928636 2.857307 2.987932 2.845944 2.791598 2.892097 2.831950 2.837296 2.758703 2.792786 2.836225 2.847229 2.782643 2.744310 2.779877 2.739618 2.760550 2.719920 2.813487 2.807050 2.765878 2.725840 2.809840 2.892931 2.801579 2.859768 2.789390 2.864592 2.704737 2.878295 2.918884 2.784585 2.953440 2.887010 2.986353 2.867285 2.988449 2.979633 2.960030 3.015320 3.103058 3.451866 3.357411 4.877357 4.947503 6.088056 57.409795 57.410596 57.415725 57.414106 57.408983 57.409768 57.409715 57.409676 57.408035 57.401993 57.400883 57.396197 57.386940 57.405758 57.381055 57.381123 57.401010 57.394028 57.391610 57.391840 57.392284 57.395691 57.385915 105.845514 105.844579 135.446540 1.139095079872D+03 PT11568.300S Thu Jun 1 23:05:53 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 F 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13090 0.86146 1.01676 0.91605 1.40161 1.31898 1.23199 0.48697 0.45153 0.38482 1.13225 0.85950 0.94123 0.90067 1.01208 1.10382 1.35985 0.26575 0.32291 0.52496 1.13223 0.85950 0.94628 0.87992 1.21005 1.05990 1.21803 0.43140 0.25996 0.41918 1.17427 0.81389 0.71609 0.61224 0.88038 0.87186 0.89161 0.06811 0.03569 0.11068 1.17432 0.81384 0.72109 0.50946 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0.72126 0.63411 0.87761 0.89651 0.87680 0.17265 0.16502 0.12179 1.17421 0.81424 0.72022 0.73154 0.92214 0.90665 0.88857 0.24076 0.22288 0.19983 1.17435 0.81377 0.74495 0.47451 0.85303 0.87411 0.86577 0.08564 -0.03722 -0.10810 1.17425 0.81406 0.71865 0.70557 0.92164 0.86662 0.89107 0.24873 0.12398 0.18122 1.17428 0.81414 0.72003 0.65084 0.87825 0.90056 0.88302 0.11284 0.16979 0.15175 1.17440 0.81378 0.75180 0.44007 0.85030 0.87014 0.85673 -0.02792 0.00573 -0.04184 1.17430 0.81418 0.72173 0.63231 0.88334 0.89332 0.87719 0.10824 0.14256 0.14289 1.17436 0.81399 0.75003 0.55251 0.86001 0.87934 0.88044 0.13703 0.08857 0.20636 1.17429 0.81400 0.74358 0.57582 0.88292 0.87986 0.88247 0.21731 0.15635 0.22824 1.17429 0.81424 0.72309 0.61984 0.87193 0.89923 0.88620 0.07797 0.15310 0.13927 1.17431 0.81411 0.74035 0.55660 0.86716 0.90009 0.87223 0.14930 0.22610 0.14747 1.17446 0.81399 0.77388 0.32755 0.79348 0.82752 0.90714 0.06646 0.01546 0.01464 1.17428 0.81423 0.72714 0.60918 0.88650 0.90110 0.88226 0.11125 0.17605 0.12556 1.17455 0.81411 0.76069 0.61093 0.90890 0.79663 0.81583 0.14243 0.09810 0.09954 0.51711 0.26788 0.51720 0.24468 0.51451 0.26630 0.51379 0.29558 0.51363 0.26145 0.51817 0.28094 0.51673 0.27651 0.51552 0.25275 0.51828 0.28179 0.51440 0.26036 0.51756 0.29050 0.51131 0.26217 0.51579 0.28724 0.50785 0.23396 0.51441 0.26864 0.51388 0.26538 0.51160 0.26151 0.51488 0.26333 0.51413 0.26204 0.51606 0.28429 0.49029 0.17322 0.51482 0.28591 0.51373 0.30350 0.51831 0.26032 0.51262 0.23205 0.51359 0.30331 0.51148 0.26296 0.51392 0.26902 0.51093 0.26445 0.50936 0.29656 0.48578 0.16215 0.51489 0.29346 0.51625 0.28277 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 59 F 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 H H H H H -0.250727 -0.448722 -0.438820 -0.164193 0.400102 -0.174752 -0.162995 -0.517698 -0.198350 -0.560804 -0.054766 -0.499745 -0.454225 -0.821046 0.259192 -0.645788 -0.455509 0.306817 -0.390038 -0.342619 -0.554835 -0.359163 -0.447710 0.285412 -0.407549 -0.221713 0.215018 0.238118 0.219187 0.190627 0.224921 0.200892 0.206758 0.231737 0.199930 0.225237 0.191947 0.226522 0.196971 0.258194 0.216952 0.220735 0.226889 0.221791 0.223826 0.199650 0.336489 0.199277 0.182769 0.221363 0.255329 0.183103 0.225556 0.217059 0.224619 0.194078 0.352065 0.191649 0.200983 0.00000 -5.53528569e-01 1.02890475e+00 8.82573000e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4069 2.6152 0.2243 2.9781 -178.9277 -132.6737 -157.3249 -4.9365 9.1639 12.2010 -22.6189 23.6350 -1.0161 -4.9365 9.1639 12.2010 -53.3802 -28.9471 -3.6870 30.1172 39.7799 48.1722 -15.8423 -21.6982 -62.1728 59.6204 -9974.4102 -5309.6080 -1072.1919 -360.4381 393.9260 -147.0307 261.3962 23.2252 -33.5997 -2158.3839 -1793.4640 -1242.9569 176.6931 -28.6313 -80.1977 0 -1145.0441475 5.12E-9 1.362E-5 -16.816619,17.5720656,-0.7554466,-3.6701734,6.813151,9.0711394 C01 [X(C23H33F1O2)] -0.5535286 1.0289047 0.0882573 @ 0.000009313 -0.000020997 -0.000009712 -0.000031891 0.000010749 0.000004638 0.000003502 -0.000013088 -0.000010769 0.000018540 0.000036650 -0.000001519 -0.000032984 0.000016385 0.000018181 0.000002923 -0.000008100 0.000001860 0.000025899 0.000002100 0.000001700 0.000010661 -0.000003455 -0.000002144 0.000067070 -0.000008269 -0.000029697 0.000000893 -0.000020735 -0.000014387 -0.000020178 0.000015829 -0.000006849 -0.000016915 0.000005597 -0.000003003 -0.000031389 -0.000024925 0.000016168 0.000009028 0.000010689 -0.000019024 0.000012128 0.000000015 0.000011957 0.000032015 -0.000000714 -0.000023246 -0.000010114 -0.000000301 -0.000014637 0.000009456 -0.000005853 0.000015896 -0.000001516 -0.000003600 0.000023147 -0.000022139 0.000016467 -0.000010940 0.000004677 -0.000003318 -0.000010494 -0.000010216 0.000000441 -0.000005059 0.000039538 -0.000018613 0.000022143 -0.000024103 0.000017006 -0.000011425 0.000010789 0.000005315 0.000007453 -0.000030509 0.000047749 0.000040946 -0.000004659 0.000000623 0.000005246 0.000008016 0.000001685 -0.000008944 0.000003348 -0.000004205 -0.000000510 0.000000263 -0.000006945 -0.000000917 0.000001857 -0.000000368 -0.000004190 -0.000013310 -0.000001481 0.000011842 -0.000005389 -0.000002809 0.000005829 -0.000007174 0.000001881 -0.000001291 -0.000002230 -0.000007660 -0.000003279 0.000006643 -0.000005856 -0.000007890 -0.000001717 0.000002072 0.000001785 0.000009614 0.000003562 -0.000003075 0.000003976 -0.000000608 -0.000006897 0.000000283 -0.000004254 -0.000001160 -0.000010148 0.000000944 0.000000444 -0.000001873 -0.000002843 -0.000000005 -0.000013747 0.000000129 0.000007353 -0.000020749 -0.000014131 0.000003386 -0.000007088 -0.000000155 0.000003184 0.000005046 -0.000003937 0.000004568 0.000021089 -0.000017467 -0.000003341 -0.000001296 0.000005362 -0.000005373 -0.000002073 -0.000004279 -0.000005348 0.000006730 0.000003524 -0.000001295 -0.000001027 -0.000001044 -0.000002129 0.000003687 -0.000000083 0.000005728 0.000000404 0.000004620 0.000006337 -0.000001995 0.000008908 -0.000003149 -0.000002303 0.000000915 0.000005235 -0.000000235 -0.000009770 -0.000000508 -0.000004958 0.000016744 0.000008099 0.000010952 -0.000007449 0.000002302 -0.000004420 -0.000008653 -0.000003224 327.2433031999998 AuxInfo=1/0/N:14,22,19,25,17,23,20,10,13,12,8,26,16,21,11,18,24,15,7,4,9,6,5,1,3,2/CRV:6.3,7.3,14.3,16.3,17.3,18.3/rA:59FOOCCCCCCCCCCCC3CCC3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s2s5;s4;s6;s7s8;s9s10;s5;s7;s11;s11;s15s16;s17;s15;s18;s19;s20;s3s21s23;s22;s1s25;s4;s6;s7;s8;s8;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s17;s17;s2;s19;s19;s20;s21;s22;s22;s23;s25;s25;s3;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000067420 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C23H33FO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 327.2433031999998 0 1 AuxInfo=1/0/N:14,22,19,25,17,23,20,10,13,12,8,26,16,21,11,18,24,15,7,4,9,6,5,1,3,2/CRV:6.3,7.3,14.3,16.3,17.3,18.3/rA:59FOOCCCCCCCCCCCC3CCC3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s2s5;s4;s6;s7s8;s9s10;s5;s7;s11;s11;s15s16;s17;s15;s18;s19;s20;s3s21s23;s22;s1s25;s4;s6;s7;s8;s8;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s17;s17;s2;s19;s19;s20;s21;s22;s22;s23;s25;s25;s3;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3493.inp" -scrdir="/scratch/" chk=000067420-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 000067420 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 19 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 1 1 1 1 1 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 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| 0.000402 0.000082 0.073841 0.022552 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.031266e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2418.8248595914 326 756 326 98 98 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F C23H33FO2 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 0 327.2433031999998 AuxInfo=1/0/N:14,22,19,25,17,23,20,10,13,12,8,26,16,21,11,18,24,15,7,4,9,6,5,1,3,2/CRV:6.3,7.3,14.3,16.3,17.3,18.3/rA:59FOOCCCCCCCCCCCC3CCC3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s2s5;s4;s6;s7s8;s9s10;s5;s7;s11;s11;s15s16;s17;s15;s18;s19;s20;s3s21s23;s22;s1s25;s4;s6;s7;s8;s8;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s17;s17;s2;s19;s19;s20;s21;s22;s22;s23;s25;s25;s3;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1832449 0.1275625 0.0833013 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= 24753 NPrTT= 123901 LenC2= 20794 LenP2D= 63424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 4.14D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 305 306 307 307 307 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1144.52656052507 -1144.67060855286 -0.144048027791 -1145.02177154935 -0.351162996489 -1145.03055321328 -0.008781663935 -1145.04222862954 -0.011675416259 -1145.04352240187 -0.001293772331 -1145.04359405366 -0.000071651785 -1145.04360402897 -0.000009975317 -1145.04402106144 -0.000417032463 -1145.04403503064 -0.000013969204 -1145.04403238241 0.000002648230 -1145.04403564684 -0.000003264432 -1145.04403572888 -0.000000082041 -1145.04403572991 -0.000000001027 -1145.04403573009 -0.000000000175 -1145.04403573016 -0.000000000073 -1145.04403573 16 1.139095712563e+03 -7.507281476820e+03 2.804316868935e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341956 IEndB= 341956 NGot= 939524096 MDV= 939305383 LenX= 939305383 LenY= 939198666 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 939523176 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= 720000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.23D-14 1.00D-09 XBig12= 3.03D+02 7.34D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.23D-14 1.00D-09 XBig12= 7.00D+01 2.25D+00. 177 vectors produced by pass 2 Test12= 2.23D-14 1.00D-09 XBig12= 1.58D-01 3.41D-02. 177 vectors produced by pass 3 Test12= 2.23D-14 1.00D-09 XBig12= 6.93D-05 5.14D-04. 85 vectors produced by pass 4 Test12= 2.23D-14 1.00D-09 XBig12= 5.16D-09 7.33D-06. 4 vectors produced by pass 5 Test12= 2.23D-14 1.00D-09 XBig12= 6.26D-13 9.60D-08. 2 vectors produced by pass 6 Test12= 2.23D-14 1.00D-09 XBig12= 1.67D-15 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 799 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.194 -31.780 274.880 -18.596 -16.693 201.787 400.656 -54.931 436.985 -45.761 -31.938 390.778 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13267.800S Fri Jun 2 00:01:29 2017 -24.23185 -18.78549 -18.75433 -9.96608 -9.95863 -9.94192 -9.90678 -9.90158 -9.90085 -9.90036 -9.89929 -9.89846 -9.89792 -9.89569 -9.89216 -9.89174 -9.89134 -9.89109 -9.89100 -9.89089 -9.89063 -9.88970 -9.88648 -9.88486 -9.88340 -9.86823 -1.04812 -0.96194 -0.92157 -0.78718 -0.76984 -0.74023 -0.72588 -0.71313 -0.68466 -0.68257 -0.66650 -0.65217 -0.63537 -0.61408 -0.60569 -0.59977 -0.56326 -0.55052 -0.54483 -0.53910 -0.52058 -0.51719 -0.50559 -0.48755 -0.46917 -0.45988 -0.44725 -0.43565 -0.42867 -0.42719 -0.42109 -0.41625 -0.40923 -0.40467 -0.39235 -0.38609 -0.38468 -0.37886 -0.36973 -0.36895 -0.36426 -0.35622 -0.35042 -0.34914 -0.34563 -0.33692 -0.33150 -0.33041 -0.32517 -0.32053 -0.31800 -0.30736 -0.30393 -0.30298 -0.30089 -0.29309 -0.28800 -0.28485 -0.28377 -0.28120 -0.27355 -0.27195 -0.27019 -0.26682 -0.26529 -0.26011 -0.25420 -0.24569 -0.23366 -0.21218 -0.21152 -0.18433 -0.03238 -0.01670 0.03722 0.03788 0.03892 0.07006 0.07600 0.08202 0.08707 0.09048 0.09168 0.09599 0.09755 0.10555 0.11096 0.11554 0.11701 0.12295 0.12536 0.12964 0.13361 0.13890 0.14033 0.14356 0.14547 0.14985 0.15379 0.15481 0.16010 0.16458 0.16727 0.16779 0.17080 0.17536 0.17607 0.18429 0.18940 0.19356 0.19637 0.19991 0.20254 0.20536 0.20777 0.21465 0.21718 0.22292 0.22406 0.22742 0.23026 0.23386 0.23819 0.24333 0.24986 0.25160 0.25727 0.26384 0.26442 0.27423 0.27959 0.28070 0.28919 0.29266 0.29635 0.30252 0.30290 0.30725 0.30951 0.31493 0.32152 0.32677 0.32896 0.33543 0.34052 0.34353 0.35398 0.35852 0.36403 0.36988 0.37128 0.37649 0.37845 0.38038 0.38465 0.39073 0.39482 0.40099 0.40312 0.40860 0.41436 0.42042 0.42481 0.42725 0.43297 0.43922 0.44356 0.44549 0.44822 0.45051 0.45980 0.47163 0.47592 0.48752 0.49679 0.50631 0.51467 0.51649 0.52183 0.52556 0.52756 0.53755 0.55344 0.55654 0.56460 0.57076 0.57372 0.58360 0.59390 0.60389 0.60834 0.62778 0.64192 0.64697 0.65935 0.66729 0.69747 0.70352 0.71440 0.71954 0.72912 0.75185 0.75443 0.76999 0.79610 0.80704 0.81369 0.82191 0.84521 0.86327 0.86813 0.87090 0.88802 0.90188 0.91571 0.92556 0.93001 0.93284 0.94544 0.94713 0.96047 0.96646 0.97295 0.98637 0.98981 0.99487 1.00282 1.01097 1.01588 1.02429 1.03563 1.04858 1.05150 1.05871 1.06508 1.07303 1.09239 1.09699 1.10102 1.11256 1.11624 1.12926 1.13136 1.13866 1.14876 1.16337 1.16946 1.18989 1.20126 1.21093 1.21477 1.22342 1.22818 1.25278 1.26540 1.27102 1.27734 1.29960 1.31341 1.32788 1.34981 1.36719 1.39129 1.40208 1.45671 1.47445 1.49665 1.52348 1.55544 1.63404 1.66554 1.74239 1.81333 1.85310 22.33974 22.46543 22.49545 22.54846 22.55751 22.59056 22.60861 22.61154 22.63085 22.63696 22.64949 22.66961 22.68184 22.69041 22.70244 22.70973 22.72143 22.72654 22.73750 22.74956 22.77124 22.78387 22.81472 41.52649 41.56602 52.95304 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 59 F 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 H H H H H -0.250694 -0.448718 -0.438841 -0.164103 0.400655 -0.175340 -0.162901 -0.517954 -0.198434 -0.560755 -0.054287 -0.499580 -0.454071 -0.821160 0.259141 -0.645853 -0.455658 0.306770 -0.390100 -0.342610 -0.554752 -0.359162 -0.447777 0.285471 -0.407563 -0.221798 0.214955 0.238182 0.219141 0.190610 0.224915 0.200902 0.206758 0.231718 0.199963 0.225201 0.191930 0.226486 0.196923 0.258205 0.216941 0.220714 0.226866 0.221764 0.223805 0.199661 0.336481 0.199277 0.182774 0.221345 0.255347 0.183111 0.225564 0.217076 0.224633 0.194093 0.352059 0.191685 0.200987 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 F 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 -0.250694 -0.112237 -0.086782 0.050851 0.400655 0.062842 0.056240 -0.102429 0.002468 -0.122278 0.145677 -0.082449 -0.030662 -0.125299 0.259141 -0.197223 -0.032192 0.306770 -0.008048 -0.121265 -0.299405 0.049513 -0.230701 0.285471 0.011163 0.170873 0.00000 4.89876941e-01 -1.06095241e+00 7.82306029e-02 2.64194245e+02 -3.17799811e+01 2.74880120e+02 -1.85960818e+01 -1.66932996e+01 2.01786636e+02 -5.7958 -0.0002 0.0005 0.0007 3.6838 13.4997 17.8178 26.0018 35.4270 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0713 25.9415 35.3741 45.2275 67.4498 71.0015 93.4677 96.7624 113.0750 125.2566 139.3940 143.8593 162.9703 195.7987 205.9570 207.2246 229.8313 234.2111 237.3711 255.7949 266.3670 281.4966 301.3777 315.4256 334.8554 344.6400 355.8011 370.9562 375.9365 410.5850 433.4887 446.5401 457.7063 461.3327 477.3002 496.4478 507.9545 527.3924 545.2846 564.6718 569.2338 612.9470 632.6013 685.7575 707.2354 720.1972 729.7888 743.3593 771.1657 779.8075 806.6159 825.9282 834.5466 840.5855 849.6546 862.6470 872.4029 891.3841 902.7047 914.4957 928.3142 929.0873 938.3243 955.7487 960.8214 983.3431 989.8227 1004.9148 1013.1497 1020.9968 1034.9917 1041.5168 1048.9125 1058.0265 1070.8800 1081.0780 1087.7375 1096.4277 1102.4732 1113.4520 1121.2948 1136.0080 1143.9204 1147.7347 1150.6656 1164.8242 1176.2546 1178.4955 1190.6171 1191.4552 1202.5495 1215.3514 1216.6100 1230.1501 1238.0076 1244.5238 1248.2236 1253.2344 1262.3476 1266.6082 1269.2890 1280.7138 1284.7358 1291.0023 1292.1511 1297.3601 1307.5538 1315.2822 1318.9012 1322.8869 1331.0491 1335.2214 1341.2878 1349.2281 1352.7877 1368.0332 1372.2659 1375.9324 1376.7395 1383.4924 1389.7779 1397.6048 1444.2162 1444.6582 1457.3636 1459.3738 1464.1238 1466.5612 1468.8667 1469.8083 1472.2218 1479.0109 1484.3818 1491.3530 1492.4542 1495.0155 1587.8934 1631.4720 2909.7279 2913.5571 2928.0519 2950.5058 2951.8950 2957.0448 2959.3934 2962.0742 2965.2307 2970.5572 2972.2558 2984.7417 2990.1629 2996.4375 2997.1630 2999.2756 3005.1671 3019.0610 3021.6057 3030.1904 3030.5715 3041.4072 3043.0069 3049.7819 3067.6317 3072.2443 3085.0712 3096.4506 3110.4048 3140.4502 3146.0395 3570.4784 3582.9354 6.8641 4.2489 4.0489 4.0237 3.7753 4.7225 1.9044 4.0800 3.9881 2.5138 3.1947 2.5603 3.7534 2.4886 1.6300 2.6114 3.0131 2.0212 3.1809 1.3207 2.4193 3.1691 3.3457 2.3740 3.4021 1.1191 3.1400 2.3745 3.8450 3.4028 2.9733 3.0956 3.2003 3.4338 3.7589 2.8335 2.9273 3.6225 4.8149 3.5503 2.8167 3.3482 3.1159 3.6018 3.2620 2.4702 1.2314 2.6076 1.6725 1.9661 1.9376 1.9961 2.0360 1.7086 2.3245 1.9191 1.9157 1.9934 2.1037 2.0963 1.4262 2.1518 2.2336 2.1117 2.0077 2.9247 2.1186 2.3877 2.4450 2.0477 2.8571 2.3155 2.4404 2.4274 2.3372 2.6155 1.9472 1.9374 1.8883 1.9383 1.9363 1.7910 1.6776 1.5633 1.4077 1.3328 1.8374 1.4995 1.2919 1.2547 1.8158 1.4215 1.4704 1.3735 1.4325 1.5007 1.3650 1.7041 1.9588 1.4921 1.4474 1.4680 1.3380 1.2182 1.1352 1.2434 1.3145 1.4683 1.3844 1.4308 1.4904 1.3612 1.4734 1.4781 1.5023 1.5774 1.4935 1.3182 1.4263 2.9399 1.5140 1.3678 1.0824 3.1911 1.1126 1.0752 1.0980 1.0809 1.0904 1.0926 1.0844 1.0790 1.1045 1.0769 1.0988 2.4684 7.1863 6.4980 1.0804 1.0801 1.0838 1.0606 1.0724 1.0662 1.0767 1.0623 1.0621 1.0634 1.0771 1.0603 1.0594 1.0395 1.0907 1.0589 1.0619 1.0958 1.0945 1.0979 1.0984 1.1023 1.1025 1.1026 1.1042 1.1104 1.0978 1.0992 1.0885 1.0916 1.0937 1.0662 1.0659 0.0012 0.0017 0.0030 0.0048 0.0101 0.0140 0.0098 0.0225 0.0300 0.0232 0.0366 0.0312 0.0587 0.0562 0.0407 0.0661 0.0938 0.0653 0.1056 0.0509 0.1011 0.1480 0.1790 0.1392 0.2248 0.0783 0.2342 0.1925 0.3202 0.3380 0.3292 0.3637 0.3950 0.4306 0.5045 0.4115 0.4450 0.5936 0.8435 0.6670 0.5377 0.7411 0.7347 0.9980 0.9613 0.7549 0.3864 0.8490 0.5860 0.7044 0.7428 0.8023 0.8355 0.7113 0.9887 0.8414 0.8590 0.9332 1.0100 1.0329 0.7241 1.0943 1.1587 1.1365 1.0920 1.6663 1.2229 1.4207 1.4787 1.2577 1.8032 1.4799 1.5819 1.6010 1.5792 1.8010 1.3574 1.3723 1.3523 1.4159 1.4344 1.3618 1.2934 1.2133 1.0982 1.0654 1.4978 1.2271 1.0790 1.0494 1.5471 1.2370 1.2823 1.2246 1.2936 1.3695 1.2530 1.5769 1.8390 1.4104 1.3739 1.4186 1.3012 1.1962 1.1168 1.2330 1.3242 1.4966 1.4189 1.4752 1.5557 1.4299 1.5617 1.5853 1.6198 1.7394 1.6570 1.4704 1.5928 3.3154 1.7229 1.5742 1.3302 3.9240 1.3922 1.3491 1.3868 1.3697 1.3861 1.3907 1.3848 1.3907 1.4339 1.4112 1.4420 3.2506 10.6758 10.1904 5.3893 5.4020 5.4746 5.4397 5.5054 5.4929 5.5558 5.4917 5.5019 5.5287 5.6061 5.5655 5.5807 5.4993 5.7728 5.6123 5.6502 5.8850 5.8879 5.9396 5.9438 6.0074 6.0150 6.0424 6.1220 6.1752 6.1561 6.2096 6.2048 6.3428 6.3776 8.0087 8.0623 0.9324 2.2410 0.4143 0.8525 1.3179 1.5752 0.3127 0.6468 1.3542 2.0046 0.5297 2.2720 2.2007 4.7774 1.7397 0.9522 9.4479 4.7107 1.8806 88.4296 27.8311 6.3663 10.4170 1.2459 6.5716 136.9537 4.9592 1.8613 1.3279 4.6815 0.8674 3.2976 0.4995 3.6011 2.2980 4.3336 0.5018 1.0243 1.3966 2.5319 11.8415 6.2180 2.4492 2.1580 3.4584 1.6037 11.3430 3.3484 2.2763 21.9180 24.5861 5.8200 1.6968 1.8430 4.6445 15.1285 19.9414 23.0375 18.0053 1.9584 1.5878 10.9241 10.4093 30.0929 3.1844 30.0077 62.4474 31.4510 3.8480 13.7103 20.2464 5.9224 3.3254 10.0824 0.9776 8.5559 3.4949 4.4137 1.5718 35.9697 16.2875 12.5221 9.3602 37.1675 69.1123 15.7475 17.1243 48.0237 9.1763 12.8425 9.7234 3.4555 4.9703 1.2072 9.6773 8.6502 6.6352 5.8975 23.1621 3.9238 6.2105 17.7898 3.9980 9.1870 1.0758 0.3261 3.0086 5.7923 0.9427 2.4984 0.2319 1.9192 0.8025 1.4171 7.2537 2.2551 3.9217 2.4349 13.3588 21.9952 10.1812 10.7948 6.9734 7.5207 4.4172 5.5890 1.9359 7.8787 1.9726 4.2337 9.3790 2.3593 14.9499 7.8174 1.1553 108.3318 27.1290 53.3824 9.4042 3.1141 53.6698 9.8603 21.6888 35.2993 26.4705 0.8590 24.9945 18.5183 104.5587 27.6115 37.2249 21.7003 21.5473 54.7928 52.8986 21.8586 30.0752 36.8672 20.5276 49.5554 10.5173 102.3549 70.7236 61.2368 30.9882 19.0194 21.1074 14.7508 12.8349 3.3292 37.7111 9 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 1 1 1 1 1 -0.15 0.34 0.13 0.09 0.07 0.03 -0.12 -0.14 -0.06 0.06 -0.01 0.01 0.05 0.02 0.02 0.03 -0.03 0.00 0.02 -0.04 0.00 0.04 0.02 0.02 0.09 0.04 0.02 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