Gaussian 09 GINC-KIMIK2029 CBGUSER 000066404 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 396.1262999999997 0 1 AuxInfo=1/0/N:16,26,18,22,15,20,14,12,21,11,25,19,24,17,9,8,7,13,23,10,6,1,5,2,4,3/CRV:4.3,6.3,9.3,12.3,13.3,14.3,19.3,23.1/rA:53BrOOOO1CCCCCCCCCCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s2s6;s7;s6;s3s10s11;s9s12;s8;s6;s9;s15;s17s18;s17;s19;s20;s3s5;s4s21s22;s1s23;s4;s7;s8;s9;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s2;s20;s21;s22;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22311.inp" -scrdir="/scratch/" chk=000066404.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 000066404 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 79 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 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 78.9183361 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 16 17 17 18 18 18 19 20 20 21 21 22 22 23 25 25 26 26 26 25 10 45 13 23 24 26 23 7 10 12 16 8 11 27 9 15 28 14 17 29 13 30 13 31 32 14 33 34 35 36 37 18 38 39 40 41 42 19 20 19 43 44 21 22 46 24 47 24 48 25 49 50 51 52 53 1.9393 1.4166 0.9725 1.4216 1.3731 1.3603 1.4272 1.2227 1.5432 1.5415 1.5338 1.5492 1.5288 1.5293 1.1032 1.559 1.5301 1.0977 1.5524 1.5265 1.1012 1.5443 1.0977 1.5422 1.096 1.0939 1.5407 1.0978 1.0966 1.0973 1.0966 1.0961 1.5258 1.0957 1.0977 1.0932 1.0944 1.0962 1.4123 1.4062 1.5093 1.0976 1.0967 1.4061 1.3965 1.0859 1.3918 1.0882 1.3887 1.0847 1.503 1.0918 1.0917 1.0949 1.0954 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 13 24 7 7 7 10 10 12 6 6 6 8 8 11 7 7 7 9 9 15 8 8 8 14 14 17 2 2 2 6 6 13 7 7 7 13 13 31 6 6 6 14 14 33 3 3 3 10 10 11 9 9 9 12 12 36 8 8 8 18 18 38 6 6 6 40 40 41 9 9 19 15 15 15 19 19 43 17 17 18 17 17 22 19 19 24 20 20 24 3 3 5 4 4 21 1 1 1 23 23 49 4 4 4 51 51 52 2 3 4 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 45 23 26 10 12 16 12 16 16 8 11 27 11 27 27 9 15 28 15 28 28 14 17 29 17 29 29 6 13 30 13 30 30 13 31 32 31 32 32 14 33 34 33 34 34 10 11 35 11 35 35 12 36 37 36 37 37 18 38 39 38 39 39 40 41 42 41 42 42 19 20 20 19 43 44 43 44 44 18 21 21 22 46 46 24 47 47 24 48 48 5 25 25 21 22 22 23 49 50 49 50 50 51 52 53 52 53 53 107.4589 115.9468 117.0975 99.0183 108.0518 114.8654 114.7334 110.5791 109.3978 112.2011 103.6581 108.4855 119.2957 106.7796 105.9136 108.7137 112.5774 109.4853 108.9236 109.5999 107.5068 111.2686 111.2252 107.5341 115.0797 106.2096 104.9175 113.4618 110.532 107.3769 103.9115 110.9681 110.6195 103.8632 110.3968 109.8711 110.1368 114.4815 108.0484 111.8519 109.9169 110.6853 108.3084 109.6388 106.2569 109.0423 110.7041 108.5388 106.167 111.1426 111.2267 113.5811 109.7561 110.1929 109.9448 106.9405 106.1295 109.8618 111.3035 110.0556 108.7393 109.9118 106.9146 112.7372 112.5292 110.5396 106.8904 106.7598 107.0348 120.4873 121.1907 118.1905 114.0599 108.9574 108.5975 107.7933 109.8005 107.4279 122.3578 119.8819 117.7173 121.298 121.1216 117.5787 120.8355 119.7989 119.3655 120.0954 116.0819 123.8221 124.9916 108.4441 126.5642 120.1551 120.1873 119.6571 109.6048 106.9005 107.1216 110.6749 110.6132 111.7757 107.18 111.5359 111.546 106.9899 106.9883 112.2511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 45 45 23 23 23 13 13 26 26 24 24 24 10 10 10 12 12 12 16 16 16 7 7 7 12 12 12 16 16 16 7 7 7 10 10 10 16 16 16 7 7 7 10 10 10 12 12 12 6 6 6 11 11 11 27 27 27 6 6 6 8 8 8 27 27 27 7 7 7 15 15 15 28 28 28 7 7 7 9 9 9 28 28 28 8 8 8 17 17 17 29 29 29 8 8 14 14 29 29 2 2 2 6 6 6 30 30 30 7 7 7 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 8 8 8 38 38 38 39 39 39 9 9 20 20 9 9 19 19 15 15 43 43 44 44 17 17 18 18 17 17 46 46 19 19 47 47 20 20 48 48 3 3 3 5 5 5 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 10 10 10 13 13 13 23 23 24 24 26 26 26 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 25 25 6 13 30 10 11 35 5 25 21 22 51 52 53 8 11 27 8 11 27 8 11 27 2 13 30 2 13 30 2 13 30 14 33 34 14 33 34 14 33 34 40 41 42 40 41 42 40 41 42 9 15 28 9 15 28 9 15 28 13 31 32 13 31 32 13 31 32 14 17 29 14 17 29 14 17 29 18 38 39 18 38 39 18 38 39 12 36 37 12 36 37 12 36 37 19 20 19 20 19 20 3 11 35 3 11 35 3 11 35 3 10 35 3 10 35 3 10 35 9 36 37 9 36 37 9 36 37 19 43 44 19 43 44 19 43 44 18 21 18 21 22 46 22 46 17 21 17 21 17 21 24 47 24 47 24 48 24 48 4 22 4 22 4 21 4 21 1 49 50 1 49 50 174.8193 58.561 -62.185 -178.174 -61.7286 60.6143 -0.0013 179.9536 -179.7494 0.0019 -179.9035 63.3006 -63.1041 177.7809 47.7613 -64.4953 -62.3981 167.5824 55.3257 60.0177 -70.0018 177.7415 -162.656 -42.5637 76.3473 82.6005 -157.3072 -38.3962 -41.7012 78.3911 -162.6979 55.845 -64.5051 178.4249 165.2141 44.864 -72.206 -69.8616 169.7883 52.7184 -60.9866 60.0032 179.6138 -171.9977 -51.0079 68.6028 60.7005 -178.3097 -58.6991 61.3471 -177.8772 -58.3589 -177.2254 -56.4497 63.0685 -57.3868 63.389 -177.0928 -34.3654 83.6739 -157.2571 -159.9723 -41.933 77.136 79.7501 -162.2106 -43.1416 -53.558 176.7145 62.3633 -176.5591 53.7133 -60.6378 66.0767 -63.6509 -178.002 174.2139 53.7163 -64.6303 -65.1308 174.3716 56.025 53.5533 -66.9443 174.7091 50.254 -73.2671 170.2067 177.9235 54.4025 -62.1237 -66.4792 169.9998 53.4736 -23.811 160.4336 -151.5024 32.7422 92.1613 -83.5941 -96.0985 144.5958 23.5124 141.845 22.5393 -98.5441 22.6955 -96.6102 142.3064 -111.0463 7.1648 128.1941 130.7349 -111.054 9.9753 8.7596 126.9707 -111.9999 -51.9492 71.4688 -173.73 69.3353 -167.2467 -52.4455 -175.1237 -51.7057 63.0955 44.8453 -75.6333 167.6415 166.8819 46.4032 -70.3219 -76.3968 163.1246 46.3994 4.1136 -178.3281 179.9941 -2.4477 177.9209 -1.6007 2.0708 -177.4508 -14.5714 167.8201 106.5558 -71.0527 -136.7092 45.6823 1.4519 -178.6641 179.1221 -0.994 -0.6453 179.6216 178.8926 -0.8405 179.7675 0.0149 -0.1169 -179.8696 179.8222 -0.4252 -0.4664 179.2862 177.7713 60.1094 -64.3328 -2.2747 -119.9366 115.6212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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 53 53 53 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= 21945 NPrTT= 109890 LenC2= 18254 LenP2D= 56379. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 315 RedAO= T EigKep= 3.53D-04 NBF= 315 NBsUse= 315 1.00D-06 EigRej= -1.00D+00 NBFU= 315 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00187 0.00229 0.00383 0.00508 0.00552 0.00660 0.00744 0.00853 0.01056 0.01176 0.01329 0.01521 0.01569 0.01691 0.02066 0.02080 0.02096 0.02181 0.02187 0.02209 0.02214 0.02271 0.02346 0.02494 0.03051 0.03372 0.03578 0.03706 0.03921 0.04063 0.04302 0.04435 0.04583 0.04620 0.04770 0.04910 0.04962 0.05068 0.05158 0.05285 0.05311 0.05423 0.05551 0.05571 0.05667 0.05705 0.05910 0.05992 0.06066 0.06800 0.06849 0.07312 0.07336 0.07701 0.07847 0.07932 0.08079 0.08214 0.08380 0.08737 0.09512 0.09799 0.10457 0.10687 0.11153 0.11601 0.13012 0.13702 0.14039 0.15067 0.15326 0.15514 0.15930 0.15997 0.16002 0.16008 0.16016 0.16024 0.16037 0.16043 0.16196 0.16292 0.16503 0.17022 0.18395 0.18721 0.19813 0.20859 0.21052 0.21830 0.22174 0.23245 0.23907 0.24461 0.24741 0.24960 0.25779 0.26302 0.26527 0.27070 0.27396 0.27836 0.28110 0.28424 0.28518 0.28844 0.28954 0.29424 0.29884 0.30023 0.30844 0.31532 0.32683 0.33212 0.33549 0.33793 0.33935 0.33939 0.33944 0.33971 0.34007 0.34054 0.34073 0.34105 0.34129 0.34140 0.34171 0.34202 0.34219 0.34237 0.34317 0.34362 0.34470 0.34611 0.34935 0.35068 0.35298 0.35427 0.35723 0.37993 0.39980 0.41447 0.42391 0.43157 0.44169 0.45664 0.46586 0.47554 0.49697 0.52460 0.57929 0.92454 RFO step: Lambda=-7.09897737D-08. 1 2 0.00106183 0.00000066 0.00000046 0.00000011 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 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 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 3.83377 2.76125 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2.05505 1.97829 1.89763 1.92928 1.89224 1.91158 1.84996 2.12855 2.09148 2.06292 2.14125 2.08641 2.05552 2.11848 2.10211 2.06260 2.07311 2.08899 2.12109 2.17392 1.92950 2.17972 2.01620 2.17998 2.08700 1.92152 1.83916 1.84188 1.95770 1.92937 1.96816 1.83583 1.94479 1.94430 1.91360 1.91375 1.91022 -3.01237 1.22300 -0.88722 2.75299 -1.49614 0.67117 0.07610 -3.07420 3.13947 -0.00400 -3.13487 1.07609 -1.06272 3.09169 0.80184 -1.16513 -1.08612 2.90722 0.94025 1.06610 -1.22374 3.09247 -2.91354 -0.76235 1.23400 1.35661 -2.77539 -0.77904 -0.83111 1.32008 -2.96676 0.97763 -1.12173 3.11488 2.89799 0.79863 -1.24794 -1.20778 2.97605 0.92948 -1.24329 0.86902 2.94710 3.12174 -1.04913 1.02895 0.88701 2.99933 -1.20578 1.05892 -3.10384 -1.00729 -3.08284 -0.96241 1.13415 -0.96345 1.15698 -3.02965 -0.52750 1.54385 -2.62874 -2.73526 -0.66391 1.44668 1.43105 -2.78079 -0.67020 -0.94325 3.08810 1.06707 -3.11156 0.91979 -1.10124 1.12420 -1.12764 3.13453 3.02669 0.91102 -1.14126 -1.14478 3.02274 0.97046 0.91658 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0.00018 0.00014 -0.00001 0.00007 -0.00002 0.00006 -0.00001 0.00006 0.00003 0.00009 0.00003 -0.00004 -0.00005 -0.00012 -0.00119 -0.00084 -0.00105 -0.00104 -0.00069 -0.00089 0.00004 -0.00004 0.00000 -0.00003 0.00032 -0.00010 -0.00010 -0.00006 -0.00001 0.00007 -0.00002 -0.00003 -0.00001 0.00003 0.00001 -0.00002 -0.00001 0.00002 0.00006 0.00001 0.00001 0.00008 0.00002 0.00011 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00000 0.00001 -0.00004 -0.00004 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00004 0.00001 -0.00005 0.00005 -0.00005 0.00001 0.00002 0.00002 0.00007 -0.00019 0.00009 0.00007 0.00002 0.00028 -0.00005 -0.00013 -0.00015 0.00029 -0.00004 -0.00006 0.00008 -0.00014 -0.00016 0.00001 -0.00006 0.00010 0.00002 0.00002 -0.00008 -0.00004 -0.00002 0.00002 0.00011 -0.00008 0.00000 -0.00012 0.00012 0.00005 0.00009 -0.00009 -0.00005 -0.00010 -0.00021 0.00019 -0.00001 -0.00001 0.00014 -0.00010 0.00000 0.00001 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-0.00019 -0.00027 -0.00048 -0.00048 -0.00056 -0.00065 -0.00083 -0.00067 -0.00107 -0.00125 -0.00110 -0.00080 -0.00097 -0.00082 0.00003 -0.00007 -0.00008 0.00008 -0.00002 -0.00003 0.00016 0.00006 0.00005 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00004 -0.00003 -0.00005 0.00058 0.00064 0.00056 0.00061 0.00067 0.00059 0.00062 0.00068 0.00060 0.00018 0.00019 0.00016 0.00017 0.00020 0.00021 -0.00110 -0.00089 -0.00100 -0.00108 -0.00087 -0.00098 -0.00099 -0.00078 -0.00089 0.00099 0.00092 0.00112 0.00130 0.00123 0.00143 0.00114 0.00107 0.00128 -0.00061 -0.00066 -0.00059 -0.00070 -0.00075 -0.00069 -0.00064 -0.00069 -0.00062 -0.00011 -0.00020 -0.00020 -0.00012 -0.00021 -0.00021 -0.00012 -0.00022 -0.00021 -0.00030 -0.00007 -0.00031 -0.00008 0.00005 0.00009 0.00006 0.00010 0.00025 0.00003 0.00032 0.00009 0.00034 0.00012 0.00003 -0.00004 0.00025 0.00018 0.00002 0.00009 -0.00003 0.00004 -0.00003 0.00005 0.00003 0.00011 0.00002 -0.00007 -0.00005 -0.00014 -0.00042 0.00006 -0.00012 -0.00015 0.00033 0.00015 3.83380 2.76120 1.87106 2.83757 2.62497 2.65855 2.76554 2.36534 2.95738 2.93010 2.91987 2.93405 2.90461 2.93505 2.10696 2.95266 2.91613 2.10001 2.94471 2.90614 2.10998 2.93377 2.10384 2.94390 2.08788 2.08555 2.93493 2.09919 2.09096 2.08641 2.09275 2.09054 2.91386 2.09186 2.09721 2.08320 2.08808 2.08474 2.70363 2.67588 2.88823 2.09809 2.09181 2.66642 2.66906 2.06903 2.66970 2.07118 2.67342 2.06746 2.86581 2.07598 2.07320 2.07886 2.09353 2.09357 1.90124 2.03771 2.04699 1.73157 1.88973 1.98542 2.01235 1.90962 1.92946 1.95807 1.81866 1.85392 2.09299 1.86046 1.86553 1.88973 1.98407 1.90325 1.90534 1.90120 1.87898 1.95709 1.94288 1.83759 1.98929 1.85542 1.87047 1.95698 1.98721 1.92309 1.80977 1.90455 1.87693 1.81141 1.95156 1.96880 1.92197 1.93970 1.87123 1.94345 1.90148 1.93031 1.90279 1.91754 1.86640 1.85567 1.97007 1.86918 1.86070 1.94565 1.96093 1.97395 1.90564 1.91584 1.92820 1.88343 1.85278 1.92263 1.93092 1.90489 1.91124 1.92443 1.86908 1.95110 1.96493 1.90414 1.87506 1.89235 1.87339 2.11233 2.11499 2.05502 1.97828 1.89765 1.92925 1.89231 1.91153 1.84997 2.12857 2.09150 2.06288 2.14126 2.08642 2.05550 2.11850 2.10207 2.06261 2.07313 2.08898 2.12106 2.17383 1.92937 2.17995 2.01623 2.18001 2.08694 1.92153 1.83884 1.84205 1.95757 1.92953 1.96828 1.83589 1.94482 1.94433 1.91358 1.91374 1.91013 -3.01293 1.22233 -0.88794 2.75258 -1.49657 0.67059 0.07639 -3.07365 3.13929 -0.00426 -3.13454 1.07640 -1.06235 3.09211 0.80200 -1.16476 -1.08571 2.90736 0.94061 1.06652 -1.22359 3.09284 -2.91323 -0.76190 1.23439 1.35688 -2.77498 -0.77869 -0.83049 1.32083 -2.96606 0.97771 -1.12152 3.11505 2.89814 0.79891 -1.24770 -1.20796 2.97599 0.92938 -1.24149 0.87112 2.94891 3.12339 -1.04719 1.03060 0.88893 3.00154 -1.20386 1.05844 -3.10432 -1.00784 -3.08303 -0.96260 1.13388 -0.96393 1.15650 -3.03021 -0.52815 1.54302 -2.62941 -2.73634 -0.66517 1.44558 1.43025 -2.78176 -0.67101 -0.94323 3.08803 1.06700 -3.11149 0.91977 -1.10126 1.12435 -1.12758 3.13458 3.02668 0.91102 -1.14128 -1.14480 3.02272 0.97042 0.91654 -1.19913 3.03176 0.89549 -1.25899 2.99986 3.12292 0.96844 -1.05589 -1.10384 3.02486 1.00053 -0.39529 2.79134 -2.63001 0.55662 1.60542 -1.49114 -1.58881 2.58831 0.44248 2.56303 0.45696 -1.68886 0.54706 -1.55900 2.57836 -1.98587 0.04518 2.18142 2.20589 -2.04624 0.09000 0.13496 2.16602 -1.98093 -0.91524 1.22676 -3.03795 1.18322 -2.95797 -0.93949 -3.05992 -0.91792 1.10056 0.79938 -1.30632 2.95301 2.92675 0.82105 -1.20281 -1.30414 2.87335 0.84949 0.06666 -3.09857 -3.11847 -0.00052 3.10032 -0.04014 0.00233 -3.13812 -0.26735 2.89751 1.84136 -1.27696 -2.43068 0.73418 -0.00154 3.13999 3.11730 -0.02436 -0.00205 3.14130 3.13843 -0.00141 -3.14159 0.00185 0.00007 -3.13968 -3.13964 -0.00008 0.00016 3.13972 1.38490 -0.65661 -2.86979 -1.76517 2.47651 0.26332 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000010 0.006955 0.001062 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.710198e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 16 17 17 18 18 18 19 20 20 21 21 22 22 23 25 25 26 26 26 25 10 45 13 23 24 26 23 7 10 12 16 8 11 27 9 15 28 14 17 29 13 30 13 31 32 14 33 34 35 36 37 18 38 39 40 41 42 19 20 19 43 44 21 22 46 24 47 24 48 25 49 50 51 52 53 2.0287 1.4612 0.9901 1.5016 1.3889 1.4069 1.4635 1.2517 1.565 1.5505 1.5451 1.5526 1.5371 1.5531 1.115 1.5625 1.5432 1.1113 1.5582 1.5379 1.1165 1.5524 1.1133 1.5578 1.1049 1.1036 1.5531 1.1108 1.1065 1.1041 1.1074 1.1063 1.5419 1.107 1.1098 1.1024 1.105 1.1032 1.4307 1.416 1.5284 1.1103 1.1069 1.411 1.4124 1.0949 1.4127 1.096 1.4147 1.094 1.5165 1.0985 1.0971 1.1001 1.1078 1.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 13 24 7 7 7 10 10 12 6 6 6 8 8 11 7 7 7 9 9 15 8 8 8 14 14 17 2 2 2 6 6 13 7 7 7 13 13 31 6 6 6 14 14 33 3 3 3 10 10 11 9 9 9 12 12 36 8 8 8 18 18 38 6 6 6 40 40 41 9 9 19 15 15 15 19 19 43 17 17 18 17 17 22 19 19 24 20 20 24 3 3 5 4 4 21 1 1 1 23 23 49 4 4 4 51 51 52 2 3 4 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 45 23 26 10 12 16 12 16 16 8 11 27 11 27 27 9 15 28 15 28 28 14 17 29 17 29 29 6 13 30 13 30 30 13 31 32 31 32 32 14 33 34 33 34 34 10 11 35 11 35 35 12 36 37 36 37 37 18 38 39 38 39 39 40 41 42 41 42 42 19 20 20 19 43 44 43 44 44 18 21 21 22 46 46 24 47 47 24 48 48 5 25 25 21 22 22 23 49 50 49 50 50 51 52 53 52 53 53 108.9294 116.763 117.2787 99.2079 108.2725 113.74 115.3018 109.4206 110.5586 112.1722 104.2035 106.2251 119.9151 106.6045 106.8964 108.2731 113.6821 109.0425 109.1668 108.93 107.6622 112.1356 111.3199 105.2851 113.9719 106.3126 107.1696 112.1338 113.8517 110.182 103.687 109.1279 107.543 103.7921 111.8281 112.7932 110.1217 111.1375 107.2058 111.3571 108.9465 110.5977 109.0246 109.8601 106.9354 106.3223 112.8893 107.0942 106.605 111.47 112.3546 113.1087 109.1826 109.767 110.4766 107.9099 106.1554 110.1584 110.6339 109.1413 109.5061 110.263 107.0902 111.7859 112.5795 109.1028 107.4237 108.4234 107.35 121.0266 121.1798 117.7455 113.3475 108.7262 110.5398 108.4173 109.5252 105.9951 121.9568 119.8333 118.1963 122.6847 119.5424 117.7728 121.3798 120.4421 118.178 118.7803 119.6904 121.5292 124.5566 110.5523 124.889 115.5198 124.9039 119.5763 110.0949 105.3762 105.5322 112.1681 110.5449 112.7675 105.1853 111.4284 111.4004 109.6414 109.6499 109.4474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 45 45 23 23 23 13 13 26 26 24 24 24 10 10 10 12 12 12 16 16 16 7 7 7 12 12 12 16 16 16 7 7 7 10 10 10 16 16 16 7 7 7 10 10 10 12 12 12 6 6 6 11 11 11 27 27 27 6 6 6 8 8 8 27 27 27 7 7 7 15 15 15 28 28 28 7 7 7 9 9 9 28 28 28 8 8 8 17 17 17 29 29 29 8 8 14 14 29 29 2 2 2 6 6 6 30 30 30 7 7 7 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 8 8 8 38 38 38 39 39 39 9 9 20 20 9 9 19 19 15 15 43 43 44 44 17 17 18 18 17 17 46 46 19 19 47 47 20 20 48 48 3 3 3 5 5 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 10 10 10 13 13 13 23 23 24 24 26 26 26 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 25 6 13 30 10 11 35 5 25 21 22 51 52 53 8 11 27 8 11 27 8 11 27 2 13 30 2 13 30 2 13 30 14 33 34 14 33 34 14 33 34 40 41 42 40 41 42 40 41 42 9 15 28 9 15 28 9 15 28 13 31 32 13 31 32 13 31 32 14 17 29 14 17 29 14 17 29 18 38 39 18 38 39 18 38 39 12 36 37 12 36 37 12 36 37 19 20 19 20 19 20 3 11 35 3 11 35 3 11 35 3 10 35 3 10 35 3 10 35 9 36 37 9 36 37 9 36 37 19 43 44 19 43 44 19 43 44 18 21 18 21 22 46 22 46 17 21 17 21 17 21 24 47 24 47 24 48 24 48 4 22 4 22 4 21 4 21 1 49 50 1 49 -172.5962 70.0729 -50.8339 157.7349 -85.7226 38.4554 4.3604 -176.1386 179.8781 -0.2292 -179.6146 61.6556 -60.8894 177.1407 45.9423 -66.7571 -62.23 166.5716 53.8722 61.0832 -70.1152 177.1854 -166.9336 -43.6793 70.7031 77.7278 -159.0179 -44.6355 -47.6194 75.6349 -169.9827 56.0141 -64.2704 178.4697 166.0425 45.758 -71.5019 -69.2004 170.5151 53.2552 -71.2355 49.7914 168.8567 178.8625 -60.1105 58.9547 50.8217 171.8487 -69.0861 60.6714 -177.837 -57.7133 -176.6335 -55.1419 64.9818 -55.2014 66.2902 -173.5861 -30.2234 88.4562 -150.6159 -156.719 -38.0395 82.8884 81.9931 -159.3274 -38.3995 -54.0445 176.9349 61.1389 -178.2795 52.6999 -63.0961 64.4117 -64.6089 179.5951 173.4167 52.1977 -65.3893 -65.591 173.19 55.6031 52.5159 -68.7031 173.71 51.2749 -72.1714 171.8477 178.8954 55.4491 -60.5318 -63.2813 173.2724 57.2915 -22.6588 159.921 -150.698 31.8819 91.9723 -85.4479 -90.9692 148.3502 25.4096 146.9126 26.2321 -96.7085 31.4011 -89.2795 147.7799 -113.8388 2.5359 124.9214 126.3142 -117.3112 5.0744 7.6674 124.0421 -113.5724 -52.4044 70.3258 -174.0276 67.834 -169.4358 -53.7893 -175.284 -52.5538 63.0928 45.8071 -74.8349 169.2064 167.6971 47.0551 -68.9036 -74.7147 164.6433 48.6847 3.8361 -177.5314 -178.6577 -0.0252 177.6325 -2.3048 0.1303 -179.8069 -15.3326 166.0134 105.484 -73.17 -139.2872 42.0588 -0.0898 179.9103 178.5937 -1.4062 -0.1182 179.9785 179.8201 -0.0832 -179.998 0.1032 0.0019 -179.8969 -179.8892 -0.0006 0.0123 179.9009 79.3726 -37.6243 -164.4203 -101.1285 141.8746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 396.1262999999997 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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 1 1.4139 2.5744 2.6411 3.9499 -155.1875 -174.2600 -163.6523 -4.5433 -6.7728 0.1029 9.1791 -9.8934 0.7143 -4.5433 -6.7728 0.1029 393.7248 60.9577 -12.1950 107.8801 190.6651 75.6975 55.4863 26.9508 3.6335 13.2744 -16217.7639 -3197.1774 -656.3003 -908.5569 106.9466 -610.3681 89.7849 95.7560 48.0273 -3762.9722 -3117.5781 -639.0033 1.8017 20.7228 -205.4615 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.1262999999997 AuxInfo=1/0/N:16,26,18,22,15,20,14,12,21,11,25,19,24,17,9,8,7,13,23,10,6,1,5,2,4,3/CRV:4.3,6.3,9.3,12.3,13.3,14.3,19.3,23.1/rA:53BrOOOO1CCCCCCCCCCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s2s6;s7;s6;s3s10s11;s9s12;s8;s6;s9;s15;s17s18;s17;s19;s20;s3s5;s4s21s22;s1s23;s4;s7;s8;s9;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s2;s20;s21;s22;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5500886 0.0502042 0.0478250 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= 294 294 294 294 294 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 21945 NPrTT= 109890 LenC2= 18033 LenP2D= 55542. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 315 RedAO= T EigKep= 4.11D-04 NBF= 315 NBsUse= 315 1.00D-06 EigRej= -1.00D+00 NBFU= 315 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= 292 292 292 292 292 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 1 1 -1128.71250761232 -1128.75498303787 -0.042475425553 -1129.05675811160 -0.301775073723 -1127.76760652867 1.289151582927 -1129.08526712879 -1.317660600126 -1129.22442796426 -0.139160835462 -1129.22710423101 -0.002676266753 -1129.22759679246 -0.000492561447 -1129.22768295216 -0.000086159699 -1129.22768938375 -0.000006431595 -1129.22768993212 -0.000000548372 -1129.22769002316 -0.000000091038 -1129.22769002874 -0.000000005577 -1129.22769002944 -0.000000000698 -1129.22769002951 -0.000000000073 -1129.22769002953 -0.000000000023 -1129.22769003 16 1.116382311021e+03 -7.353354235766e+03 2.745201104845e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 320111 IEndB= 320111 NGot= 939524096 MDV= 939320166 LenX= 939320166 LenY= 939220500 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. 5.56260712e-01 1.01284382e+00 1.03907194e+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 35 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 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 -0.014586811 -0.019537472 -0.001930942 0.001361809 0.029410093 -0.014570407 -0.023000355 0.002547275 0.028225745 0.017251659 -0.030561244 -0.013060581 0.006259344 -0.012659030 -0.031168929 0.002679463 0.009336514 0.004603376 0.006787306 0.000355593 -0.006649611 -0.002516341 -0.001851070 0.011382067 -0.001427339 0.003238262 -0.006115738 0.002587080 -0.009623238 -0.004269304 0.012480030 -0.003044476 -0.005170590 0.001050853 0.000851956 0.000581721 0.028075311 -0.003521379 -0.013491641 0.001598623 -0.001140774 -0.000445390 0.001471530 0.000714758 -0.002617669 -0.002198925 -0.002036443 0.000838672 -0.007415612 0.007175120 0.003090354 -0.001643850 -0.002913177 0.001703690 0.005139466 -0.002877039 -0.003380882 -0.003470873 -0.001061072 -0.001305093 -0.005586277 -0.009286947 -0.002818017 -0.008632290 0.023910182 0.010847979 -0.009957713 0.005896563 0.018124549 -0.004912815 0.009881974 0.003691785 -0.000595240 0.001809382 0.002774837 0.019217019 -0.001485990 -0.000725363 0.000945630 0.002965695 0.007760150 0.001947363 0.002593613 -0.007172689 -0.007136884 -0.002946304 0.007622492 0.003203038 -0.009247073 0.010344513 -0.000369331 -0.003598202 -0.005221949 -0.005827167 -0.004107935 -0.001221211 -0.003537162 -0.002432653 0.007519958 -0.000234382 0.006602849 -0.001466942 -0.001588832 0.003383675 -0.005220494 0.002933116 0.001062030 -0.006427731 0.005562786 0.002291713 0.004172140 -0.005846236 -0.002952072 -0.003237697 -0.001229611 -0.000231780 0.007667727 0.006488497 -0.002422675 0.000175992 -0.004677269 -0.003006474 -0.003971827 -0.003182601 0.004273550 0.001879288 -0.000598657 -0.002587431 -0.007465906 0.003841375 -0.006536243 -0.000813173 -0.015894680 0.004639797 0.002360957 -0.003435328 0.005620678 0.001317996 0.001953311 -0.004851943 -0.001560343 0.006859894 0.000037857 0.000123695 -0.000951235 0.005386069 0.004329973 0.001711519 0.002879537 0.006281185 0.002283976 -0.005728161 -0.002447383 -0.001547506 0.006138956 0.006887480 -0.001688675 0.009244607 -0.000360817 0.031168929 0.008411898 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1129.25627502177 -1129.25629689127 -0.000021869497 -1129.25629618998 0.000000701290 -1129.25629710124 -0.000000911259 -1129.25629712464 -0.000000023400 -1129.25629713331 -0.000000008668 -1129.25629713415 -0.000000000845 -1129.25629713415 0.000000000003 -1129.25629713418 -0.000000000034 -1129.25629713 9 1.114829279631e+03 -7.272589653560e+03 2.705840568996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 320111 IEndB= 320111 NGot= 939524096 MDV= 939320166 LenX= 939320166 LenY= 939220500 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821705 -18.786901 -18.779639 -18.764995 -10.050098 -9.976436 -9.965908 -9.956508 -9.955349 -9.947923 -9.912805 -9.908315 -9.904940 -9.904514 -9.903324 -9.901765 -9.900159 -9.899623 -9.898488 -9.896895 -9.893062 -9.892482 -9.891857 -9.891512 -9.877879 -1.024911 -0.961864 -0.949876 -0.933554 -0.795217 -0.778507 -0.770945 -0.739164 -0.718477 -0.694959 -0.684494 -0.675009 -0.660162 -0.642457 -0.636357 -0.617279 -0.609174 -0.573066 -0.562251 -0.551016 -0.527902 -0.517700 -0.506963 -0.494323 -0.480622 -0.472548 -0.465062 -0.456032 -0.435871 -0.432053 -0.427920 -0.427764 -0.417283 -0.408866 -0.408303 -0.401708 -0.396565 -0.391760 -0.388289 -0.379256 -0.373647 -0.368373 -0.367309 -0.360103 -0.353628 -0.346427 -0.342432 -0.335206 -0.330686 -0.328690 -0.321756 -0.316806 -0.310999 -0.310441 -0.301572 -0.298791 -0.289149 -0.283140 -0.280707 -0.277525 -0.273136 -0.271198 -0.265686 -0.259697 -0.256406 -0.252027 -0.245869 -0.240140 -0.223399 -0.212265 -0.183302 -0.106699 -0.033437 -0.027457 -0.017941 0.014625 0.032957 0.042847 0.047599 0.052914 0.064120 0.076865 0.082025 0.085446 0.087640 0.092962 0.097813 0.101730 0.106294 0.111222 0.116014 0.117733 0.122638 0.127578 0.131522 0.133570 0.135817 0.136525 0.145854 0.148134 0.151261 0.153761 0.159721 0.165930 0.166627 0.170348 0.172675 0.173224 0.176562 0.186222 0.188831 0.192253 0.194608 0.200168 0.202391 0.209124 0.212281 0.214137 0.222319 0.225656 0.229135 0.233069 0.233722 0.241972 0.249926 0.256525 0.261219 0.266526 0.270986 0.274699 0.281861 0.283360 0.290365 0.292750 0.297219 0.298465 0.310459 0.314062 0.315251 0.317440 0.321252 0.329910 0.338950 0.341754 0.344961 0.357030 0.358606 0.362859 0.368158 0.374270 0.379948 0.386929 0.391137 0.393828 0.403212 0.406636 0.413108 0.416128 0.418828 0.423109 0.432669 0.434282 0.438123 0.441310 0.449237 0.450404 0.453519 0.462626 0.464595 0.473265 0.476569 0.485507 0.495183 0.496699 0.511925 0.516397 0.527247 0.531068 0.536957 0.541848 0.549654 0.559959 0.569570 0.574703 0.581091 0.585624 0.603743 0.614743 0.627817 0.636396 0.638659 0.650834 0.662425 0.672620 0.707274 0.720353 0.727112 0.738493 0.739730 0.764798 0.769929 0.797182 0.800881 0.806451 0.826626 0.838591 0.845871 0.862549 0.873470 0.875200 0.876411 0.895085 0.898950 0.912138 0.929220 0.933092 0.937476 0.961276 0.970554 0.976399 1.003722 1.006540 1.018861 1.030205 1.039960 1.042832 1.046450 1.052880 1.072499 1.075726 1.087361 1.092157 1.095630 1.103484 1.111181 1.122292 1.125939 1.142073 1.153774 1.166355 1.171697 1.202353 1.212083 1.220237 1.241970 1.246283 1.258630 1.276133 1.295831 1.321295 1.334653 1.348658 1.370504 1.426447 1.453131 1.468910 1.492084 1.552706 1.624239 1.650606 1.653309 1.744771 1.796808 1.813784 6.183399 22.336685 22.354232 22.477640 22.515597 22.550562 22.562290 22.580218 22.585267 22.613659 22.626613 22.635493 22.652801 22.676008 22.694777 22.704613 22.716936 22.735090 22.742636 22.759056 22.769626 22.814788 41.499228 41.510672 41.564327 41.566650 29.115386 29.116558 29.117024 29.117601 15.957484 15.956577 15.958085 15.956493 15.957650 15.958361 15.957860 15.954534 15.957507 15.956153 15.956286 15.953925 15.956917 15.954143 15.953961 15.956584 15.956835 15.957306 15.952851 15.956833 15.955580 2.484765 2.538321 2.758365 2.583585 1.353874 1.399331 0.948396 1.445992 1.377693 1.484720 1.507656 1.515364 1.496984 1.561495 1.522931 1.536240 1.464689 1.593294 1.533244 1.399867 1.594527 1.413326 1.465935 1.388486 1.383955 1.404887 1.334567 1.471271 1.413919 1.503614 1.301296 1.317100 1.150231 1.156482 1.286469 1.094479 1.552601 1.360348 1.234890 1.327257 1.281810 1.236379 1.239837 1.237619 1.286432 1.385362 1.232654 1.267481 1.240823 1.449214 1.329905 1.809563 1.315443 1.395734 1.618115 1.442846 1.295856 1.315980 1.814350 1.988949 1.971841 1.319510 1.094557 1.451273 0.947107 1.571595 1.517652 2.088399 2.219509 1.183302 1.654598 1.725250 1.353704 1.782596 1.619331 0.887489 1.855817 0.518676 1.883678 0.670839 1.285362 1.084915 1.330528 1.139537 1.198735 1.205637 1.386585 1.272574 1.423979 1.249445 1.534522 1.353667 1.172903 1.413750 1.254692 1.131859 1.306767 1.192762 1.291351 1.382530 1.281569 1.291234 1.712847 1.360812 1.259402 1.199855 1.418355 1.296117 1.269088 1.413551 1.426104 1.908252 1.658366 1.528250 1.575236 1.536313 1.254132 1.736367 1.369618 1.506239 1.481234 1.491189 1.143548 1.779626 1.630110 1.563893 1.549257 1.528201 1.474292 1.538766 1.529609 1.660938 1.325852 1.571675 1.692211 1.592883 1.570736 1.561130 1.653097 1.702884 1.520064 1.786950 1.643727 2.162123 1.643402 2.145859 1.748693 1.608467 1.849634 1.831560 2.338253 1.977456 1.649690 2.085927 2.027705 1.851229 2.098873 1.803355 1.575724 2.346800 1.710377 2.240490 1.996362 2.202178 1.630100 2.061983 1.762344 1.911124 1.632464 2.030599 1.898433 2.873203 2.180956 2.079925 1.820831 2.037105 2.013652 1.800684 1.910590 1.785950 2.358392 2.016724 1.958930 1.977676 2.101011 2.228017 2.283401 2.116448 2.459059 3.075332 2.561694 2.134126 2.294734 2.075788 2.154957 2.481890 2.069107 2.544372 2.345157 2.264791 2.401038 2.572779 2.667270 2.269302 2.550802 2.608481 2.629725 2.623340 2.675837 2.815152 2.868492 2.904640 2.855869 2.698061 2.957857 2.937523 2.881505 2.712774 2.962852 2.951417 2.955603 2.827448 2.912887 2.888441 2.876015 2.933948 2.686803 2.700210 2.748182 2.864973 2.945948 2.755413 2.714019 2.908802 2.745065 2.805541 2.708180 2.866639 2.828437 2.779046 2.844638 2.750196 2.768122 2.897498 2.790513 2.750442 2.918295 2.812921 2.866762 2.902133 2.903356 3.107713 2.890353 3.020330 3.144063 3.014113 3.042987 3.304553 3.700107 4.535540 3.641501 4.670480 5.337627 5.163205 3.052159 57.409861 57.397594 57.418900 57.390763 57.415965 57.384705 57.407138 57.410233 57.412115 57.408976 57.405042 57.404304 57.398896 57.378482 57.389039 57.397915 57.393866 57.393037 57.392724 57.396517 57.384493 105.848915 105.843779 105.841566 105.843095 1.114829279631D+03 PT36162.200S 2017-05-31T00:58:48.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 1.21290 0.76856 1.26047 1.05701 1.34135 0.45079 0.26963 0.50774 0.02411 0.02375 0.02204 1.13225 0.85950 0.94113 0.90464 1.02270 1.14880 1.30438 0.22743 0.39264 0.48464 1.13228 0.85935 0.94346 0.88940 1.14394 1.11280 1.20776 0.31602 0.25935 0.38059 1.13220 0.85948 0.93852 0.87893 0.98108 1.20136 1.29405 0.13150 0.36783 0.45388 1.13251 0.85914 0.97760 0.85210 1.15959 1.16115 1.07063 0.37240 0.34916 0.24055 1.17431 0.81387 0.72027 0.50715 0.85482 0.87668 0.86499 -0.07796 -0.04342 -0.12905 1.17427 0.81389 0.71506 0.61530 0.87917 0.86385 0.90032 0.02671 0.04003 0.13874 1.17427 0.81395 0.71910 0.59064 0.86764 0.87264 0.89953 0.05351 0.01092 0.11059 1.17428 0.81393 0.71959 0.59375 0.86907 0.86888 0.89734 0.04018 0.08578 0.11758 1.17437 0.81384 0.73733 0.61625 0.88699 0.76776 0.92284 0.10529 0.05467 0.21854 1.17421 0.81408 0.71945 0.65838 0.86066 0.90248 0.93108 0.10107 0.16644 0.30006 1.17425 0.81408 0.72128 0.65547 0.86449 0.91559 0.89823 0.09676 0.21806 0.19006 1.17438 0.81387 0.74407 0.57660 0.82198 0.89654 0.85757 0.08302 0.08216 0.04059 1.17425 0.81413 0.72043 0.63877 0.87893 0.86835 0.92643 0.11702 0.12289 0.24154 1.17422 0.81412 0.71898 0.65986 0.88718 0.88359 0.91676 0.12604 0.11443 0.24029 1.17418 0.81422 0.72185 0.72557 0.93037 0.93185 0.86956 0.23571 0.26643 0.16162 1.17432 0.81374 0.74696 0.44712 0.90746 0.89617 0.80666 -0.06891 -0.10787 0.12519 1.17420 0.81412 0.72266 0.64448 0.87520 0.90781 0.91948 0.11327 0.20115 0.21420 1.17436 0.81379 0.75247 0.41447 0.91889 0.89468 0.78405 -0.12695 -0.08864 0.15971 1.17433 0.81392 0.74761 0.56943 0.92666 0.91825 0.79099 0.03743 0.19111 0.24623 1.17426 0.81397 0.74210 0.56858 0.91927 0.91844 0.82566 0.09352 0.24109 0.25223 1.17424 0.81401 0.74307 0.53563 0.94216 0.90165 0.82760 0.11983 0.11342 0.27303 1.17453 0.81401 0.80828 0.16530 0.81706 0.79228 0.87119 0.06340 0.08564 0.06132 1.17436 0.81393 0.77693 0.26385 0.80524 0.93228 0.84092 -0.07490 -0.03581 0.15294 1.17427 0.81411 0.71848 0.88798 0.89860 0.83611 0.93457 0.20678 0.16857 0.21562 1.17428 0.81430 0.74878 0.67708 0.82803 0.88222 0.95683 0.14630 0.15580 0.17907 0.52069 0.24062 0.52221 0.21805 0.51828 0.26246 0.52054 0.22922 0.51720 0.22454 0.51782 0.23729 0.51958 0.27989 0.51851 0.24881 0.51695 0.20959 0.51896 0.24734 0.52146 0.28267 0.52119 0.24719 0.51939 0.25668 0.51751 0.25471 0.51833 0.25461 0.51161 0.23633 0.51678 0.25270 0.51786 0.25053 0.49825 0.15360 0.52323 0.24884 0.51651 0.22555 0.52088 0.23086 0.50693 0.18371 0.50694 0.18326 0.51682 0.23409 0.51695 0.26169 0.51691 0.26070 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 Br 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 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 0.061672 -0.418124 -0.244964 -0.238832 -0.174835 0.438337 -0.167346 -0.112783 -0.180387 -0.297892 -0.627920 -0.548266 -0.090778 -0.502743 -0.535472 -0.831370 0.259153 -0.586585 0.303185 -0.415948 -0.549113 -0.444648 0.346992 0.350254 -0.855070 -0.562682 0.238686 0.259741 0.219259 0.250240 0.258264 0.244884 0.200525 0.232679 0.273457 0.233703 0.195873 0.231620 0.223928 0.227782 0.227058 0.252061 0.230527 0.231609 0.348149 0.227928 0.257938 0.248256 0.309360 0.309804 0.249090 0.221357 0.222387 0.00000 -9.97644 -9.96591 -9.95651 -9.95535 -9.94792 -9.91280 -9.90831 -9.90494 -9.90451 -9.90332 -9.90177 -9.90016 -9.89962 -9.89849 -9.89689 -9.89306 -9.89248 -9.89186 -9.89151 -9.87788 -1.02491 -0.96186 -0.94988 -0.93355 -0.79522 -0.77851 -0.77095 -0.73916 -0.71848 -0.69496 -0.68449 -0.67501 -0.66016 -0.64246 -0.63636 -0.61728 -0.60917 -0.57307 -0.56225 -0.55102 -0.52790 -0.51770 -0.50696 -0.49432 -0.48062 -0.47255 -0.46506 -0.45603 -0.43587 -0.43205 -0.42792 -0.42776 -0.41728 -0.40887 -0.40830 -0.40171 -0.39656 -0.39176 -0.38829 -0.37926 -0.37365 -0.36837 -0.36731 -0.36010 -0.35363 -0.34643 -0.34243 -0.33521 -0.33069 -0.32869 -0.32176 -0.31681 -0.31100 -0.31044 -0.30157 -0.29879 -0.28915 -0.28314 -0.28071 -0.27753 -0.27314 -0.27120 -0.26569 -0.25970 -0.25641 -0.25203 -0.24587 -0.24014 -0.22340 -0.21226 -0.18330 -0.10670 -0.03344 -0.02746 -0.01794 0.01462 0.03296 0.04285 0.04760 0.05291 0.06412 0.07686 0.08202 0.08545 0.08764 0.09296 0.09781 0.10173 0.10629 0.11122 0.11601 0.11773 0.12264 0.12758 0.13152 0.13357 0.13582 0.13653 0.14585 0.14813 0.15126 0.15376 0.15972 0.16593 0.16663 0.17035 0.17267 0.17322 0.17656 0.18622 0.18883 0.19225 0.19461 0.20017 0.20239 0.20912 0.21228 0.21414 0.22232 0.22566 0.22914 0.23307 0.23372 0.24197 0.24993 0.25652 0.26122 0.26653 0.27099 0.27470 0.28186 0.28336 0.29037 0.29275 0.29722 0.29847 0.31046 0.31406 0.31525 0.31744 0.32125 0.32991 0.33895 0.34175 0.34496 0.35703 0.35861 0.36286 0.36816 0.37427 0.37995 0.38693 0.39114 0.39383 0.40321 0.40664 0.41311 0.41613 0.41883 0.42311 0.43267 0.43428 0.43812 0.44131 0.44924 0.45040 0.45352 0.46263 0.46459 0.47326 0.47657 0.48551 0.49518 0.49670 0.51193 0.51640 0.52725 0.53107 0.53696 0.54185 0.54965 0.55996 0.56957 0.57470 0.58109 0.58562 0.60374 0.61474 0.62782 0.63640 0.63866 0.65083 0.66243 0.67262 0.70727 0.72035 0.72711 0.73849 0.73973 0.76480 0.76993 0.79718 0.80088 0.80645 0.82663 0.83859 0.84587 0.86255 0.87347 0.87520 0.87641 0.89508 0.89895 0.91214 0.92922 0.93309 0.93748 0.96128 0.97055 0.97640 1.00372 1.00654 1.01886 1.03021 1.03996 1.04283 1.04645 1.05288 1.07250 1.07573 1.08736 1.09216 1.09563 1.10348 1.11118 1.12229 1.12594 1.14207 1.15377 1.16636 1.17170 1.20235 1.21208 1.22024 1.24197 1.24628 1.25863 1.27613 1.29583 1.32130 1.33465 1.34866 1.37050 1.42645 1.45313 1.46891 1.49208 1.55271 1.62424 1.65061 1.65331 1.74477 1.79681 1.81378 6.18340 22.33668 22.35423 22.47764 22.51560 22.55056 22.56229 22.58022 22.58527 22.61366 22.62661 22.63549 22.65280 22.67601 22.69478 22.70461 22.71694 22.73509 22.74264 22.75906 22.76963 22.81479 41.49923 41.51067 41.56433 41.56665 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 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-0.13506 0.02524 -0.01687 0.05119 0.02346 0.00688 -0.00363 0.38814 0.02062 -0.00325 0.00134 -0.00028 -0.00413 -0.18054 0.00940 -0.00068 0.00116 -0.00622 0.01009 -0.00446 0.00527 0.00035 -0.00190 0.00137 0.00619 -0.00760 -0.01342 -0.01714 -0.01282 0.01030 0.00621 0.00036 0.00008 0.04720 -0.00424 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 1.21564 0.77025 1.17339 1.09622 1.37173 0.40094 0.32915 0.55769 0.02582 0.02356 0.02302 1.13233 0.85944 0.94430 0.91569 1.04554 1.12246 1.27576 0.26743 0.40138 0.47642 1.13241 0.85926 0.95134 0.90538 1.06342 1.16579 1.18537 0.25286 0.35827 0.38718 1.13233 0.85936 0.94518 0.90129 0.95877 1.17397 1.29608 0.15771 0.37417 0.46907 1.13256 0.85912 0.97897 0.86163 1.23798 1.07538 1.05462 0.42107 0.36677 0.23011 1.17436 0.81388 0.71943 0.51686 0.84861 0.86563 0.86241 -0.06891 -0.03278 -0.10079 1.17432 0.81392 0.71490 0.62654 0.86929 0.85333 0.89589 0.03618 0.04481 0.12342 1.17430 0.81397 0.71789 0.60218 0.86229 0.86634 0.89589 0.04958 0.00737 0.12744 1.17432 0.81395 0.71869 0.60415 0.86218 0.86633 0.89142 0.02898 0.08102 0.12694 1.17444 0.81385 0.73300 0.64178 0.87087 0.75760 0.91771 0.09764 0.04824 0.19124 1.17426 0.81412 0.72006 0.66837 0.85046 0.89324 0.92711 0.10703 0.17009 0.26488 1.17429 0.81410 0.71978 0.66958 0.85670 0.91040 0.89218 0.09702 0.20926 0.18465 1.17450 0.81387 0.74445 0.59599 0.79230 0.87895 0.85538 0.05157 0.07415 0.07550 1.17428 0.81414 0.71957 0.64801 0.87232 0.86510 0.91967 0.12226 0.12111 0.23214 1.17427 0.81415 0.71812 0.67060 0.87834 0.87743 0.90960 0.11703 0.12113 0.22747 1.17421 0.81423 0.71966 0.73530 0.92759 0.92997 0.86212 0.23446 0.26751 0.15168 1.17435 0.81378 0.74553 0.47384 0.90012 0.89203 0.79955 -0.07469 -0.11301 0.13457 1.17425 0.81414 0.72081 0.66782 0.86847 0.89784 0.91179 0.12260 0.19623 0.20618 1.17440 0.81381 0.75168 0.43846 0.91391 0.88712 0.77703 -0.12433 -0.09720 0.16369 1.17436 0.81395 0.74735 0.57869 0.91624 0.92009 0.78381 0.00722 0.17848 0.25219 1.17430 0.81398 0.74281 0.58600 0.91545 0.91398 0.81398 0.10142 0.23110 0.25326 1.17430 0.81407 0.74201 0.55059 0.93030 0.89264 0.81888 0.11197 0.10782 0.27261 1.17463 0.81407 0.80980 0.20161 0.81444 0.76247 0.86650 0.03863 0.13864 0.03398 1.17446 0.81397 0.77444 0.32735 0.78026 0.92591 0.82448 -0.06581 -0.04284 0.16861 1.17440 0.81410 0.72411 0.88630 0.84008 0.82252 0.95058 0.15668 0.17845 0.22914 1.17435 0.81432 0.74815 0.68503 0.80442 0.87652 0.95399 0.13412 0.15823 0.18672 0.51558 0.25839 0.51658 0.23490 0.51209 0.28197 0.51264 0.26168 0.51297 0.23492 0.51238 0.25900 0.51372 0.29188 0.51349 0.25715 0.51063 0.21259 0.51419 0.26038 0.51717 0.28861 0.51648 0.26202 0.51395 0.26975 0.51389 0.26425 0.51416 0.26571 0.50765 0.23170 0.51145 0.26486 0.51346 0.25865 0.48677 0.15932 0.51892 0.26044 0.51270 0.23273 0.51611 0.24548 0.50520 0.19522 0.50466 0.19008 0.51324 0.24369 0.51196 0.26929 0.51192 0.26882 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 Br 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 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 0.012586 -0.440749 -0.261283 -0.267929 -0.218202 0.401309 -0.152587 -0.117263 -0.167961 -0.246356 -0.589624 -0.527955 -0.056666 -0.488615 -0.508132 -0.816726 0.253934 -0.580137 0.301438 -0.372392 -0.546273 -0.415199 0.345241 0.319178 -0.776372 -0.535847 0.226027 0.248526 0.205943 0.225680 0.252107 0.228626 0.194399 0.229360 0.276783 0.225430 0.194221 0.221499 0.216292 0.221858 0.220130 0.260649 0.223690 0.227893 0.353906 0.220647 0.254573 0.238417 0.299587 0.305264 0.243070 0.218754 0.219254 0.00000 9.10514435e-01 1.66805311e-02 9.57785196e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3143 0.0424 2.4344 3.3592 -164.6715 -163.5210 -167.1273 13.2182 -7.6815 -0.7510 0.4351 1.5856 -2.0207 13.2182 -7.6815 -0.7510 538.5915 -87.0007 -34.4041 65.4074 36.5718 64.5745 81.5856 -20.7120 4.5738 28.1859 -19076.3487 -2116.5351 -744.8400 791.5607 253.6467 348.6892 -41.6787 295.6686 -68.5394 -3568.6672 -3648.6698 -477.1549 -136.9289 18.7058 103.6101 0 -1129.2562971 3.65E-9 2.006E-5 0.323471,1.1788886,-1.5023595,9.8273867,-5.7110285,-0.5583181 C01 [X(C21H27Br1O4)] 0.9105144 0.0166805 0.9577852 @ 0.000009258 0.000011808 0.000010986 0.000020172 -0.000002608 0.000001024 0.000085317 0.000030889 0.000062676 -0.000010635 0.000026581 0.000025961 0.000006073 0.000012868 0.000019218 0.000002558 -0.000030196 -0.000005525 0.000033972 0.000021108 -0.000020062 -0.000002723 -0.000006776 0.000022951 -0.000000203 -0.000008164 -0.000006165 -0.000025567 0.000019416 -0.000020928 -0.000006126 -0.000047499 0.000025619 -0.000006760 0.000013709 -0.000008470 -0.000017273 0.000055302 -0.000024161 0.000004227 0.000018145 0.000002013 -0.000009051 0.000004349 0.000003366 0.000017874 -0.000010035 0.000002902 -0.000005085 -0.000010938 0.000003765 0.000009312 -0.000001145 -0.000002430 0.000003690 0.000010053 -0.000000214 0.000004429 -0.000004566 -0.000000202 -0.000004517 0.000005511 0.000004210 -0.000019130 0.000017424 0.000008052 -0.000079824 -0.000101335 -0.000075307 0.000037603 -0.000019136 -0.000012598 -0.000022974 -0.000035788 -0.000054347 -0.000010235 -0.000031482 -0.000015668 -0.000002810 -0.000002841 0.000002076 0.000008940 -0.000011980 -0.000005012 -0.000004302 0.000005983 0.000004122 0.000006940 -0.000005755 0.000000759 0.000008907 0.000013388 -0.000005932 -0.000008284 0.000000304 -0.000002755 0.000002859 -0.000003111 -0.000002220 -0.000007892 0.000002497 -0.000001465 -0.000000369 -0.000013198 -0.000001591 -0.000001965 -0.000000207 0.000000383 -0.000002073 0.000001001 -0.000005588 -0.000000851 0.000000074 0.000001464 0.000001794 0.000000102 0.000002577 -0.000011688 0.000003944 0.000005269 -0.000011056 0.000013746 0.000001341 -0.000010336 0.000001681 -0.000007932 -0.000000137 -0.000004400 0.000003603 0.000003873 -0.000000814 0.000007744 -0.000008871 -0.000001377 -0.000010396 -0.000000838 0.000002498 0.000002050 -0.000000093 -0.000000584 0.000005030 0.000002019 -0.000000492 0.000004126 0.000001484 0.000023071 0.000025293 0.000017374 0.000011157 0.000006391 0.000002124 0.000006350 0.000006052 0.000001213 0.000010422 0.000009994 -0.000000343 0.000011046 0.000007951 396.1262999999997 AuxInfo=1/0/N:16,26,18,22,15,20,14,12,21,11,25,19,24,17,9,8,7,13,23,10,6,1,5,2,4,3/CRV:4.3,6.3,9.3,12.3,13.3,14.3,19.3,23.1/rA:53BrOOOO1CCCCCCCCCCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s2s6;s7;s6;s3s10s11;s9s12;s8;s6;s9;s15;s17s18;s17;s19;s20;s3s5;s4s21s22;s1s23;s4;s7;s8;s9;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s2;s20;s21;s22;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000066404 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H27BrO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 396.1262999999997 0 1 AuxInfo=1/0/N:16,26,18,22,15,20,14,12,21,11,25,19,24,17,9,8,7,13,23,10,6,1,5,2,4,3/CRV:4.3,6.3,9.3,12.3,13.3,14.3,19.3,23.1/rA:53BrOOOO1CCCCCCCCCCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s2s6;s7;s6;s3s10s11;s9s12;s8;s6;s9;s15;s17s18;s17;s19;s20;s3s5;s4s21s22;s1s23;s4;s7;s8;s9;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s2;s20;s21;s22;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13475.inp" -scrdir="/scratch/" chk=000066404-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 000066404 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 79 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 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 78.9183361 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000457 0.000098 0.175944 0.023649 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.302601e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2322.6634953644 315 727 315 96 96 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 53 53 53 1.00e+00 60 F C21H27BrO4 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 0 396.1262999999997 AuxInfo=1/0/N:16,26,18,22,15,20,14,12,21,11,25,19,24,17,9,8,7,13,23,10,6,1,5,2,4,3/CRV:4.3,6.3,9.3,12.3,13.3,14.3,19.3,23.1/rA:53BrOOOO1CCCCCCCCCCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s2s6;s7;s6;s3s10s11;s9s12;s8;s6;s9;s15;s17s18;s17;s19;s20;s3s5;s4s21s22;s1s23;s4;s7;s8;s9;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s2;s20;s21;s22;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5500886 0.0502042 0.0478250 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= 21945 NPrTT= 109890 LenC2= 18033 LenP2D= 55542. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 315 RedAO= T EigKep= 4.11D-04 NBF= 315 NBsUse= 315 1.00D-06 EigRej= -1.00D+00 NBFU= 315 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= 292 292 292 292 292 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 1 1 -1128.76466235186 -1128.92370615146 -0.159043799598 -1128.98901062705 -0.065304475594 -1128.29891278904 0.690097838011 -1129.19336310981 -0.894450320769 -1129.24876098630 -0.055397876491 -1129.25600627061 -0.007245284304 -1129.25622674357 -0.000220472960 -1129.25632663633 -0.000099892764 -1129.25633952115 -0.000012884820 -1129.25633984102 -0.000000319867 -1129.25633989880 -0.000000057781 -1129.25633991041 -0.000000011615 -1129.25633991215 -0.000000001733 -1129.25633991242 -0.000000000273 -1129.25633991244 -0.000000000026 -1129.25633991 16 1.114829053840e+03 -7.272589641004e+03 2.705840751887e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 320635 IEndB= 320635 NGot= 939524096 MDV= 939319642 LenX= 939319642 LenY= 939219976 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. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523247 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= 710000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 160 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 4.21D+02 1.05D+01. AX will form 160 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 1.27D+02 3.27D+00. 159 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 4.51D-01 7.10D-02. 159 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 2.20D-04 2.04D-03. 93 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 2.59D-08 1.08D-05. 5 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 2.31D-12 1.30D-07. 3 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 2.24D-15 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 738 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.699 8.139 229.101 1.073 -13.472 165.645 495.360 20.528 433.119 -4.451 -49.520 317.705 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10785.500S 2017-05-31T01:44:07.000+02:00 -18.82169 -18.78690 -18.77964 -18.76500 -10.05009 -9.97643 -9.96592 -9.95650 -9.95536 -9.94792 -9.91281 -9.90832 -9.90493 -9.90452 -9.90333 -9.90177 -9.90016 -9.89962 -9.89849 -9.89690 -9.89306 -9.89247 -9.89186 -9.89150 -9.87789 -1.02491 -0.96186 -0.94987 -0.93356 -0.79522 -0.77851 -0.77094 -0.73916 -0.71848 -0.69496 -0.68449 -0.67501 -0.66016 -0.64246 -0.63636 -0.61728 -0.60917 -0.57306 -0.56225 -0.55102 -0.52790 -0.51770 -0.50696 -0.49432 -0.48062 -0.47255 -0.46506 -0.45603 -0.43587 -0.43205 -0.42792 -0.42776 -0.41728 -0.40886 -0.40831 -0.40170 -0.39656 -0.39176 -0.38829 -0.37925 -0.37365 -0.36837 -0.36731 -0.36011 -0.35363 -0.34643 -0.34243 -0.33520 -0.33068 -0.32869 -0.32176 -0.31680 -0.31100 -0.31044 -0.30157 -0.29879 -0.28915 -0.28314 -0.28071 -0.27752 -0.27313 -0.27120 -0.26568 -0.25969 -0.25640 -0.25202 -0.24587 -0.24014 -0.22340 -0.21227 -0.18331 -0.10669 -0.03344 -0.02746 -0.01794 0.01463 0.03295 0.04287 0.04761 0.05292 0.06411 0.07686 0.08202 0.08545 0.08764 0.09297 0.09782 0.10173 0.10629 0.11121 0.11602 0.11774 0.12263 0.12757 0.13152 0.13357 0.13582 0.13653 0.14585 0.14813 0.15126 0.15376 0.15972 0.16593 0.16663 0.17035 0.17268 0.17323 0.17656 0.18622 0.18883 0.19225 0.19461 0.20017 0.20239 0.20912 0.21227 0.21414 0.22231 0.22566 0.22914 0.23307 0.23374 0.24197 0.24993 0.25653 0.26122 0.26654 0.27099 0.27470 0.28186 0.28336 0.29036 0.29276 0.29723 0.29847 0.31046 0.31407 0.31525 0.31744 0.32127 0.32990 0.33894 0.34176 0.34497 0.35704 0.35861 0.36286 0.36817 0.37427 0.37994 0.38693 0.39114 0.39383 0.40320 0.40665 0.41311 0.41613 0.41884 0.42311 0.43271 0.43428 0.43816 0.44131 0.44927 0.45041 0.45353 0.46264 0.46463 0.47328 0.47659 0.48551 0.49519 0.49670 0.51194 0.51640 0.52725 0.53107 0.53695 0.54187 0.54963 0.55997 0.56958 0.57471 0.58108 0.58560 0.60374 0.61471 0.62781 0.63639 0.63866 0.65084 0.66240 0.67263 0.70725 0.72035 0.72711 0.73849 0.73971 0.76480 0.76993 0.79718 0.80088 0.80644 0.82662 0.83857 0.84586 0.86256 0.87348 0.87521 0.87641 0.89509 0.89895 0.91212 0.92922 0.93309 0.93747 0.96127 0.97056 0.97640 1.00373 1.00655 1.01886 1.03019 1.03996 1.04283 1.04644 1.05288 1.07250 1.07572 1.08734 1.09215 1.09563 1.10350 1.11118 1.12229 1.12594 1.14208 1.15378 1.16635 1.17170 1.20235 1.21208 1.22024 1.24197 1.24629 1.25864 1.27613 1.29581 1.32131 1.33466 1.34865 1.37050 1.42645 1.45315 1.46891 1.49209 1.55272 1.62425 1.65061 1.65331 1.74477 1.79683 1.81377 6.18341 22.33668 22.35424 22.47763 22.51560 22.55056 22.56230 22.58021 22.58527 22.61366 22.62661 22.63549 22.65280 22.67600 22.69478 22.70461 22.71693 22.73508 22.74263 22.75905 22.76963 22.81479 41.49924 41.51068 41.56433 41.56665 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 Br 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 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 0.012627 -0.440696 -0.261266 -0.267964 -0.218217 0.401360 -0.152858 -0.117593 -0.167690 -0.246533 -0.589427 -0.527905 -0.056875 -0.488376 -0.508038 -0.816809 0.253651 -0.580044 0.301474 -0.372302 -0.546253 -0.415338 0.345289 0.319267 -0.776409 -0.535812 0.226094 0.248637 0.205925 0.225740 0.252123 0.228616 0.194320 0.229327 0.276835 0.225344 0.194167 0.221481 0.216276 0.221908 0.220201 0.260710 0.223682 0.227878 0.353915 0.220634 0.254573 0.238453 0.299585 0.305264 0.243062 0.218740 0.219248 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 Br 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 0.012627 -0.086781 -0.261266 -0.267964 -0.218217 0.401360 0.073236 0.131044 0.038235 -0.020793 -0.108689 -0.104258 0.219960 -0.068865 -0.070280 -0.113990 0.253651 -0.128484 0.301474 -0.151668 -0.291680 -0.176885 0.345289 0.319267 -0.171560 0.145237 0.00000 -8.61314283e-01 1.12900761e-01 -9.96035818e-01 3.59699363e+02 8.13914754e+00 2.29100636e+02 1.07256686e+00 -1.34719024e+01 1.65644942e+02 -9.0546 -0.0007 0.0001 0.0009 2.0301 5.7435 9.6580 14.1541 32.4081 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.9230 13.6724 31.2474 40.0590 48.8870 64.3572 78.9698 92.3932 106.0753 123.4674 155.2720 164.4026 186.4998 191.4334 209.5421 214.3379 220.4710 228.1348 245.4238 262.7292 272.8958 289.2712 302.8075 317.9200 338.8592 359.5355 361.1548 370.6125 394.4076 424.1111 440.3908 442.0884 479.4803 484.8286 494.9230 508.7819 520.8108 535.0583 555.5869 575.9463 615.0756 624.1672 638.7995 652.2855 709.7361 714.6452 721.5686 740.5408 775.2937 807.2809 818.2854 828.0177 843.7362 849.9505 874.0933 889.4641 897.3588 897.9733 921.8119 933.6609 938.9989 964.0898 976.2582 997.3246 1000.3569 1005.7167 1017.9674 1020.6251 1031.6464 1057.0929 1062.9863 1079.3040 1087.4629 1100.6365 1106.3769 1111.8831 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