Gaussian 09 GINC-KIMIK2066 CBGUSER 000039772 EM64L-G09RevD.01 7-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 370.11219999999975 0 1 AuxInfo=1/0/N:24,22,21,20,15,11,12,13,14,16,10,8,9,19,18,17,23,6,7,1,5,2,3,4/E:(6,7)(8,9)(12,13)/CRV:1.3,2.3,3.3,4.3,14.3,15.3,16.3,17.3,22.1,24.1/rA:46BrO1OO1NCCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;;;s6s7;s6s8;s6s9;s7s8;s7s9;s8s9;s6;s2s5s16;s5;s18;s18;s19;s20;s3s4s19;s21s22;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s5;s20;s21;s22;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7845.inp" -scrdir="/scratch/" chk=000039772.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000039772 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 79 16 16 16 14 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 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 18 18 19 19 20 20 21 21 22 22 24 7 17 23 46 23 17 18 41 10 11 12 16 10 13 14 11 13 15 25 12 14 15 26 27 28 29 30 31 32 33 34 35 36 37 38 17 39 40 19 20 21 23 22 42 24 43 24 44 45 1.9532 1.2266 1.36 0.981 1.2335 1.3919 1.4152 1.0162 1.5483 1.5476 1.5475 1.5309 1.5376 1.5368 1.5367 1.5391 1.5389 1.5382 1.0957 1.5389 1.5388 1.5382 1.0958 1.0958 1.0981 1.0977 1.0977 1.0976 1.0962 1.0979 1.0978 1.0979 1.0979 1.0969 1.0969 1.5166 1.0975 1.0977 1.3861 1.3866 1.3948 1.4577 1.3949 1.0792 1.395 1.0869 1.3947 1.0863 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 17 17 18 10 10 10 11 11 12 1 1 1 10 10 13 11 11 11 13 13 15 12 12 12 14 14 15 6 6 6 7 7 27 6 6 6 8 8 29 6 6 6 9 9 31 7 7 7 8 8 33 7 7 7 9 9 35 8 8 8 9 9 37 6 6 6 17 17 39 2 2 5 5 5 19 18 18 21 18 18 22 19 19 24 20 20 24 3 3 4 21 21 22 3 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 46 18 41 41 11 12 16 12 16 16 10 13 14 13 14 14 13 15 25 15 25 25 14 15 26 15 26 26 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 8 33 34 33 34 34 9 35 36 35 36 36 9 37 38 37 38 38 17 39 40 39 40 40 5 16 16 19 20 20 21 23 23 22 42 42 24 43 43 24 44 44 4 19 19 22 45 45 111.8533 127.559 117.1039 115.3325 108.6267 108.6405 110.3037 108.6322 110.2899 110.2969 109.2714 109.2402 109.2446 109.6789 109.6858 109.7039 109.227 109.2146 109.7011 109.2568 109.7105 109.7142 109.2285 109.2155 109.7255 109.258 109.7097 109.687 109.9032 111.2647 110.1816 107.8991 110.3976 107.1377 110.5153 110.2151 110.1957 109.5735 109.5843 106.6788 110.5179 110.3019 111.3155 109.6525 108.0941 106.8617 109.5043 110.7557 110.7534 109.6667 109.6371 106.4771 109.5095 110.7352 110.7888 109.6293 109.6838 106.447 110.1168 109.938 109.9552 109.9438 109.9581 106.8755 112.2976 110.7529 110.4825 109.9782 107.2423 105.83 127.4345 122.4766 110.0889 120.3923 118.3713 121.2363 119.3847 122.0256 118.5897 119.3723 125.5287 115.099 120.0018 121.8533 118.1395 120.0071 120.0905 119.9023 122.3557 112.35 125.2942 119.9978 120.0242 119.9776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 46 18 18 41 41 17 17 41 41 11 11 11 12 12 12 16 16 16 10 10 10 12 12 12 16 16 16 10 10 10 11 11 11 16 16 16 10 10 10 11 11 11 12 12 12 1 1 1 13 13 13 14 14 14 1 1 1 10 10 10 14 14 14 1 1 1 10 10 10 13 13 13 13 13 13 15 15 15 25 25 25 11 11 11 15 15 15 25 25 25 11 11 11 13 13 13 25 25 25 14 14 14 15 15 15 26 26 26 12 12 12 15 15 15 26 26 26 12 12 12 14 14 14 26 26 26 6 6 39 39 40 40 5 5 20 20 5 5 19 19 18 18 23 23 18 18 21 21 18 18 42 42 19 19 43 43 20 20 44 44 3 3 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 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 17 17 17 17 18 18 18 18 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 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 24 4 19 2 16 2 16 19 20 19 20 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 17 39 40 17 39 40 17 39 40 6 27 28 6 27 28 6 27 28 8 33 34 8 33 34 8 33 34 9 35 36 9 35 36 9 35 36 6 29 30 6 29 30 6 29 30 7 33 34 7 33 34 7 33 34 9 37 38 9 37 38 9 37 38 6 31 32 6 31 32 6 31 32 7 35 36 7 35 36 7 35 36 8 37 38 8 37 38 8 37 38 2 5 2 5 2 5 21 23 21 23 22 42 22 42 24 43 24 43 3 4 3 4 24 44 24 44 22 45 22 45 21 45 21 45 -0.0079 -179.946 0.0337 179.9991 179.2191 -0.8155 179.9365 0.017 0.7388 -179.1807 59.0142 178.4632 -62.8562 -58.9887 60.4604 179.141 -179.9959 -60.5469 58.1337 -59.1026 62.1606 179.6335 58.9055 -179.8314 -62.3584 179.899 -58.8378 58.6351 59.0889 -179.4896 -61.0431 -58.9105 62.511 -179.0425 -179.8997 -58.4782 59.9683 60.0073 -63.3793 179.6882 179.9993 56.6126 -60.3199 -60.0063 176.6071 59.6746 179.9926 58.508 -58.2658 -60.2859 178.2295 61.4557 60.2615 -61.2231 -177.9969 -179.856 59.0763 -58.8266 60.4034 -60.6643 -178.5672 -60.133 178.7992 60.8964 179.8549 58.8435 -59.0312 -60.3976 178.591 60.7162 60.1346 -60.8768 -178.7516 59.8136 -61.8291 -178.5608 -59.6219 178.7354 62.0038 -179.9026 58.4547 -58.2769 -59.8389 61.8857 178.4581 59.5705 -178.7048 -62.1325 179.883 -58.3923 58.18 59.7626 -178.953 -61.5508 -59.6545 61.6299 179.0321 -179.9648 -58.6804 58.7218 -59.8075 178.3875 62.2382 59.6309 -62.1741 -178.3234 179.8938 58.0887 -58.0605 59.8401 -178.4811 -61.9399 -59.5721 62.1068 178.648 -179.8515 -58.1727 58.3685 -59.7664 178.9526 61.5452 59.6537 -61.6273 -179.0347 179.9471 58.6661 -58.7413 89.2494 -90.718 -146.9312 33.1014 -32.3024 147.7302 -179.9312 0.0457 -0.014 179.9629 179.9396 -0.1148 0.0208 179.9664 0.0029 -179.1382 -179.9748 0.8841 -150.04 30.0241 29.9371 -149.9988 -0.0166 179.9314 -179.9677 -0.0197 0.0011 -179.7967 179.1737 -0.624 0.0058 179.8037 -179.9422 -0.1444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 276 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17578 NPrTT= 88545 LenC2= 15495 LenP2D= 49161. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 285 RedAO= T EigKep= 6.16D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00348 0.00460 0.00887 0.00952 0.00960 0.00976 0.01088 0.01137 0.01165 0.01244 0.01628 0.01805 0.01854 0.01996 0.02062 0.02078 0.02155 0.02158 0.02159 0.02186 0.02195 0.02215 0.02808 0.02857 0.03672 0.04019 0.04219 0.04228 0.04395 0.04494 0.04617 0.04636 0.04652 0.04673 0.04804 0.04857 0.05003 0.05249 0.05319 0.05536 0.05722 0.05822 0.06025 0.06380 0.06412 0.06888 0.07037 0.07306 0.07402 0.07465 0.07640 0.07662 0.07703 0.07786 0.07866 0.07910 0.08764 0.08787 0.09215 0.09249 0.09510 0.09630 0.09825 0.12941 0.13313 0.15046 0.15084 0.15557 0.15994 0.15999 0.16003 0.16038 0.16198 0.21982 0.22536 0.22667 0.23484 0.24193 0.24664 0.24821 0.24875 0.24896 0.25043 0.25120 0.25444 0.25541 0.25859 0.26121 0.26244 0.26414 0.28188 0.28479 0.28515 0.28883 0.29555 0.31869 0.32569 0.33772 0.33892 0.33914 0.33918 0.33927 0.33932 0.33935 0.33948 0.33950 0.34003 0.34022 0.34033 0.34084 0.34158 0.34197 0.34278 0.35180 0.35231 0.35281 0.35976 0.37485 0.38016 0.42580 0.43772 0.44659 0.45796 0.46292 0.46898 0.47276 0.50606 0.51075 0.51530 0.62271 0.85314 0.90029 RFO step: Lambda=-2.04188782D-07. 1 2 3 0.00194313 0.00000169 0.00000000 0.00000075 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 D1 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-0.00004 -0.00005 -0.00010 -0.00002 -0.00005 -0.00010 -0.00002 -0.00005 -0.00009 -0.00002 -0.00008 -0.00012 -0.00010 -0.00001 -0.00004 -0.00002 0.00003 -0.00001 0.00001 -0.00177 0.00004 -0.00171 0.00009 -0.00156 0.00024 -0.00023 0.00012 -0.00010 0.00025 0.00021 0.00020 0.00007 0.00006 0.00007 -0.00002 -0.00027 -0.00036 0.00070 -0.00004 0.00105 0.00030 -0.00002 0.00008 0.00000 0.00010 -0.00001 0.00028 0.00008 0.00037 -0.00001 -0.00031 -0.00011 -0.00041 3.93781 2.39787 2.63623 1.87967 2.40465 2.64583 2.66461 1.96053 2.96049 2.94546 2.94137 2.95532 2.90948 2.90801 2.90891 2.93318 2.95051 2.93130 2.09240 2.93357 2.95132 2.93209 2.09194 2.08895 2.09243 2.09630 2.09514 2.09453 2.08889 2.08938 2.08914 2.08922 2.08919 2.09388 2.09373 2.89133 2.09304 2.09020 2.72840 2.69026 2.68844 2.78543 2.65856 2.06176 2.65261 2.06554 2.67920 2.07073 2.06791 1.89486 2.25163 2.05270 1.97831 1.89209 1.90068 1.92832 1.89582 1.89591 1.94988 1.87997 1.88367 1.88838 1.93884 1.93290 1.93773 1.90890 1.91491 1.91105 1.91168 1.89679 1.92036 1.91397 1.91601 1.90985 1.90858 1.89495 1.92034 1.89955 1.92739 1.92422 1.91181 1.92280 1.87812 1.92744 1.91698 1.91124 1.91871 1.91814 1.87049 1.92210 1.90826 1.92206 1.91774 1.93286 1.85978 1.87957 1.92458 1.92322 1.92842 1.92698 1.88150 1.88161 1.92236 1.92301 1.92816 1.92691 1.88217 1.90601 1.92188 1.92071 1.92477 1.91926 1.87111 1.99253 1.89589 1.88863 1.92882 1.87069 1.88396 2.16502 2.13390 1.98414 2.07244 2.13639 2.07435 2.08702 2.10954 2.08661 2.09671 2.06801 2.11846 2.11122 2.06238 2.10958 2.11697 2.07490 2.09132 2.08870 1.99084 2.20364 2.08010 2.09949 2.10360 0.01105 -3.13032 -0.03123 3.09333 -3.13495 -0.01038 -3.09871 0.03898 0.00633 -3.13917 1.02887 3.12809 -1.08192 -1.03087 1.06834 3.14152 3.10455 -1.07942 0.99376 -1.03419 1.08482 3.13443 1.02864 -3.13553 -1.08592 -3.13022 -1.01120 1.03841 1.02648 3.13524 -1.11011 -1.03091 1.07785 3.11568 -3.12191 -1.01315 1.02468 0.98271 -1.17828 3.06384 3.05607 0.89508 -1.14598 -1.13616 2.98603 0.94497 -3.14065 1.03372 -1.02898 -1.08116 3.09321 1.03051 1.08070 -1.02812 -3.09082 3.13655 1.03116 -1.04380 1.07930 -1.02609 -3.10105 -1.07980 3.09800 1.02304 -3.13747 1.04069 -1.03359 -1.08077 3.09739 1.02311 1.08172 -1.02330 -3.09759 1.05444 -1.06355 -3.11829 -1.04280 3.12240 1.06765 3.13112 1.01314 -1.04161 -1.04784 1.05513 3.13488 1.05137 -3.12884 -1.04909 -3.13335 -1.03038 1.04937 1.03866 -3.12864 -1.06968 -1.05688 1.05900 3.11797 -3.14090 -1.02502 1.03395 -1.04539 3.13473 1.08482 1.05187 -1.05120 -3.10110 -3.12216 1.05796 -0.99194 1.04987 -3.13194 -1.05156 -1.05191 1.04946 3.12984 3.13579 -1.04601 1.03436 -1.04487 3.12419 1.06435 1.05566 -1.05846 -3.11830 3.13550 1.02137 -1.03847 1.35947 -1.76544 -2.78054 0.37773 -0.73176 2.42651 3.13865 0.00296 0.00083 -3.13486 -3.13848 0.00219 -0.00080 3.13987 -0.00035 -3.13910 3.13541 -0.00334 3.13066 -0.01070 -0.00503 3.13680 0.00031 3.14091 -3.14034 0.00026 -0.00015 -3.13987 3.13852 -0.00119 0.00018 3.13989 -3.14041 -0.00070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000017 0.007438 0.001943 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.770310e-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 1 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 18 18 19 19 20 20 21 21 22 22 24 7 17 23 46 23 17 18 41 10 11 12 16 10 13 14 11 13 15 25 12 14 15 26 27 28 29 30 31 32 33 34 35 36 37 38 17 39 40 19 20 21 23 22 42 24 43 24 44 45 2.0838 1.2689 1.395 0.9947 1.2725 1.4001 1.41 1.0375 1.5667 1.5586 1.5565 1.564 1.5396 1.5388 1.5393 1.5522 1.5614 1.5511 1.1073 1.5524 1.5618 1.5516 1.107 1.1054 1.1073 1.1093 1.1087 1.1084 1.1054 1.1057 1.1055 1.1056 1.1056 1.108 1.108 1.53 1.1076 1.1061 1.4438 1.4236 1.4227 1.474 1.4069 1.091 1.4037 1.093 1.4178 1.0958 1.0943 -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 = -0.0001|-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 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 23 17 17 18 10 10 10 11 11 12 1 1 1 10 10 13 11 11 11 13 13 15 12 12 12 14 14 15 6 6 6 7 7 27 6 6 6 8 8 29 6 6 6 9 9 31 7 7 7 8 8 33 7 7 7 9 9 35 8 8 8 9 9 37 6 6 6 17 17 39 2 2 5 5 5 19 18 18 21 18 18 22 19 19 24 20 20 24 3 3 4 21 21 22 3 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 46 18 41 41 11 12 16 12 16 16 10 13 14 13 14 14 13 15 25 15 25 25 14 15 26 15 26 26 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 8 33 34 33 34 34 9 35 36 35 36 36 9 37 38 37 38 38 17 39 40 39 40 40 5 16 16 19 20 20 21 23 23 22 42 42 24 43 43 24 44 44 4 19 19 22 45 45 108.57 129.0019 117.6129 113.3558 108.4056 108.9025 110.4959 108.6184 108.6195 111.7227 107.7113 107.9239 108.1942 111.0849 110.7524 111.0278 109.3733 109.7151 109.496 109.5314 108.6775 110.0279 109.658 109.7823 109.429 109.3525 108.5707 110.0288 108.8354 110.4346 110.2511 109.537 110.1703 107.6042 110.4382 109.8327 109.5079 109.9302 109.9023 107.1698 110.1297 109.3359 110.1274 109.8762 110.7433 106.5574 107.689 110.2747 110.1947 110.4885 110.4064 107.8008 107.8076 110.1464 110.1833 110.4744 110.4011 107.8388 109.2053 110.1122 110.0488 110.2854 109.9665 107.205 114.1736 108.6252 108.2127 110.5016 107.1871 107.9391 124.0487 122.2747 113.6707 118.756 122.3845 118.8592 119.5704 120.8835 119.5453 120.132 118.4998 121.3682 120.9671 118.1675 120.8653 121.2901 118.8866 119.8233 119.6662 114.0641 126.2697 119.1812 120.2921 120.5266 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 46 46 18 18 41 41 17 17 41 41 11 11 11 12 12 12 16 16 16 10 10 10 12 12 12 16 16 16 10 10 10 11 11 11 16 16 16 10 10 10 11 11 11 12 12 12 1 1 1 13 13 13 14 14 14 1 1 1 10 10 10 14 14 14 1 1 1 10 10 10 13 13 13 13 13 13 15 15 15 25 25 25 11 11 11 15 15 15 25 25 25 11 11 11 13 13 13 25 25 25 14 14 14 15 15 15 26 26 26 12 12 12 15 15 15 26 26 26 12 12 12 14 14 14 26 26 26 6 6 39 39 40 40 5 5 20 20 5 5 19 19 18 18 23 23 18 18 21 21 18 18 42 42 19 19 43 43 20 20 44 3 3 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 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 23 23 17 17 17 17 18 18 18 18 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 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 4 19 2 16 2 16 19 20 19 20 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 17 39 40 17 39 40 17 39 40 6 27 28 6 27 28 6 27 28 8 33 34 8 33 34 8 33 34 9 35 36 9 35 36 9 35 36 6 29 30 6 29 30 6 29 30 7 33 34 7 33 34 7 33 34 9 37 38 9 37 38 9 37 38 6 31 32 6 31 32 6 31 32 7 35 36 7 35 36 7 35 36 8 37 38 8 37 38 8 37 38 2 5 2 5 2 5 21 23 21 23 22 42 22 42 24 43 24 43 3 4 3 4 24 44 24 44 22 45 22 45 21 45 21 0.5878 -179.3598 -1.8154 177.3147 -179.6976 -0.5675 -177.592 2.1921 0.364 -179.852 58.9526 179.2281 -61.9899 -59.056 61.2195 180.0015 177.8749 -61.8496 56.9324 -59.2489 62.1582 179.5908 58.9403 -179.6525 -62.2199 -179.349 -57.9418 59.4908 58.8113 179.6331 -63.6068 -59.063 61.7589 178.519 -178.8574 -58.0355 58.7246 56.1958 -67.611 175.4487 174.9881 51.1814 -65.7589 -65.218 170.9752 54.035 -179.9514 59.2199 -58.9593 -61.9573 177.214 59.0348 61.9151 -58.9135 -177.0928 179.7118 59.0832 -59.8065 61.8465 -58.7821 -177.6718 -61.8689 177.5025 58.6128 -179.7658 59.6253 -59.2243 -61.9268 177.4643 58.6147 61.9784 -58.6306 -177.4801 60.4084 -60.9409 -178.6661 -59.7547 178.8959 61.1708 179.3947 58.0454 -59.6798 -60.0348 60.4593 179.617 60.2409 -179.265 -60.1074 -179.5271 -59.033 60.1247 59.5091 -179.2573 -61.2909 -60.5578 60.6758 178.6422 -179.9623 -58.7287 59.2377 -59.8991 179.6037 62.155 60.2626 -60.2346 -177.6833 -178.8858 60.617 -56.8317 60.1559 -179.4413 -60.2488 -60.2674 60.1355 179.328 179.6703 -59.9268 59.2656 -59.8619 179.0098 60.9882 60.4853 -60.643 -178.6646 179.6492 58.5209 -59.5006 77.9932 -101.1544 -159.2153 21.6372 -41.8374 139.0151 179.8445 0.163 0.0527 -179.6287 -179.8338 0.1144 -0.05 179.8982 -0.0242 -179.8563 179.6616 -0.1705 179.3332 -0.6104 -0.3484 179.708 0.0185 179.9561 -179.9282 0.0094 -0.0078 -179.9173 179.8197 -0.0898 0.011 179.9203 -179.926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 370.11219999999975 AuxInfo=1/0/N:24,22,21,20,15,11,12,13,14,16,10,8,9,19,18,17,23,6,7,1,5,2,3,4/E:(6,7)(8,9)(12,13)/CRV:1.3,2.3,3.3,4.3,14.3,15.3,16.3,17.3,22.1,24.1/rA:46BrO1OO1NCCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;;;s6s7;s6s8;s6s9;s7s8;s7s9;s8s9;s6;s2s5s16;s5;s18;s18;s19;s20;s3s4s19;s21s22;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s5;s20;s21;s22;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.397643 0.000000 6.575623 6.372509 0.000000 4.566671 5.104085 2.273026 0.000000 5.267474 2.348937 4.123116 2.782958 0.000000 4.269383 3.261074 6.704002 4.617233 3.224176 0.000000 1.953179 5.139814 6.955633 4.736122 4.518813 2.526348 0.000000 4.256011 5.716130 8.520246 6.269876 5.635369 2.536356 2.511804 0.000000 4.255961 4.609918 8.644883 6.526059 5.198000 2.536225 2.511729 2.521794 0.000000 2.856835 3.901717 5.835166 3.630427 3.051040 1.548317 1.537602 2.953386 2.953427 0.000000 4.738305 4.626304 7.633325 5.482221 4.538913 1.547566 2.939803 1.539059 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5.388316 6.906142 6.339996 7.576338 3.827823 2.536387 0.000000 6.504973 4.423694 2.407450 2.451773 2.455889 5.693467 6.443974 7.908098 7.630569 5.110820 6.868470 6.553269 7.490252 7.195573 8.540513 4.867435 3.801644 1.443789 0.000000 6.976803 2.900875 4.874388 4.393625 2.482924 5.402950 6.501184 7.882457 6.904101 5.204360 6.848857 5.700805 7.740002 6.737540 8.081807 4.558792 3.056073 1.423585 2.468844 0.000000 7.437280 5.401884 2.744641 3.701238 3.754243 7.001393 7.598107 9.227857 8.771142 6.353527 8.239675 7.730867 8.737051 8.251612 9.784727 6.203506 5.006599 2.477072 1.422685 2.832995 0.000000 7.837155 4.249937 5.020303 5.167126 3.757554 6.755746 7.633054 9.191598 8.142455 6.414252 8.208505 7.018923 8.935489 7.848542 9.378397 5.952669 4.459954 2.452877 2.827078 1.406855 2.433368 0.000000 6.228479 5.188001 1.395050 1.272497 2.878865 5.668456 6.272420 7.600666 7.789277 4.982077 6.580746 6.804157 7.093916 7.296106 8.474821 4.916345 4.261568 2.538102 1.474007 3.827099 2.502976 4.300907 0.000000 8.057100 5.344368 4.147639 4.903641 4.267438 7.465889 8.135539 9.809795 9.006714 6.925278 8.837102 7.941830 9.395947 8.551321 10.168159 6.667600 5.281187 2.857926 2.459575 2.461985 1.403697 1.417813 3.798310 0.000000 5.130785 6.720348 9.436696 7.273800 6.744132 3.514601 3.465007 1.107254 3.497893 3.970994 2.186876 3.975556 2.184301 3.975318 2.192819 4.717918 6.059744 8.049787 8.772684 8.872301 10.123199 10.193662 8.343916 10.772831 0.000000 5.134814 5.048866 9.899064 8.058910 6.280491 3.508563 3.466029 3.497557 1.107001 3.967589 3.972395 2.186037 3.977379 2.183093 2.193081 4.759672 5.224044 7.208414 8.340102 7.338290 9.399486 8.523015 8.638876 9.490573 4.352433 0.000000 3.062218 3.333199 5.769295 4.128220 2.875558 2.210352 2.175002 3.978557 3.359347 1.105415 3.507207 2.794426 3.492912 2.763010 4.332057 2.835193 2.719739 3.672597 4.448604 4.330636 5.577255 5.471900 4.581588 6.022244 5.019377 4.168130 0.000000 3.069662 4.368072 5.427612 3.461281 3.260446 2.209387 2.184517 3.370944 3.981396 1.107276 2.790519 3.511435 2.780600 3.496540 4.339944 2.793252 3.341812 4.314670 4.761806 5.367347 6.060292 6.526826 4.335081 6.836872 4.181623 5.020745 1.785602 0.000000 4.959319 5.122614 7.260018 4.996297 4.634777 2.198455 3.337892 2.194017 3.976743 2.784430 1.109319 3.501088 2.785487 4.334341 3.504993 2.751338 4.166895 5.997197 6.636004 6.993826 8.041543 8.320289 6.127210 8.794010 2.512800 5.025722 3.800895 2.580644 0.000000 5.925838 4.814475 8.515042 6.238914 5.153612 2.193802 3.945274 2.193205 3.360513 3.504630 1.108713 2.777708 3.509577 4.337407 2.787024 2.759066 4.222474 6.538954 7.472087 7.258327 8.846406 8.653830 7.253681 9.375821 2.522625 4.188433 4.365450 3.802473 1.784933 0.000000 5.933352 3.413254 8.826175 6.788983 4.803629 2.189462 3.949157 3.354813 2.192840 3.507265 2.770473 1.108384 4.337594 3.512988 2.780524 2.803165 3.510593 5.941742 7.183192 6.177629 8.372552 7.525544 7.461535 8.531285 4.178114 2.527251 3.809442 4.363591 3.782984 2.555947 0.000000 4.999691 2.553890 7.872033 6.100372 3.939646 2.197450 3.369451 3.986874 2.201699 2.807425 3.500128 1.105392 4.358779 2.812307 3.508981 2.819827 2.817089 4.821298 6.068941 4.911582 7.125677 6.170602 6.541682 7.179836 5.032059 2.514700 2.606782 3.817430 4.358832 3.782224 1.774461 0.000000 3.076346 6.459585 7.580262 5.675207 5.764556 3.388263 2.183932 2.206554 3.982907 2.779311 2.790884 4.339536 1.105663 3.498508 3.510506 4.560336 5.569119 6.873315 7.276621 7.869910 8.547026 9.037059 6.674347 9.352101 2.521629 5.026185 3.777529 2.562307 2.577093 3.801947 5.057501 5.076657 0.000000 3.082368 7.030387 8.981206 7.159858 6.819457 4.007794 2.182813 2.205406 3.367294 3.498715 3.508883 4.339027 1.105533 2.775371 2.789127 5.479121 6.401270 7.869104 8.426992 8.649077 9.621256 9.800480 8.035230 10.255108 2.527393 4.183730 4.333105 3.783673 3.797278 4.364630 5.057918 5.075937 1.786633 0.000000 3.086576 6.153186 9.267799 7.636082 6.553008 4.002808 2.182657 3.363410 2.206691 3.495008 4.330139 3.513251 2.774917 1.105582 2.787612 5.498407 5.951670 7.373637 8.164093 7.758535 9.179348 8.813726 8.215054 9.481696 4.182507 2.525782 3.765226 4.340124 5.051656 5.058756 4.366850 3.821438 3.778760 2.553708 0.000000 3.083113 4.696768 8.144837 6.646465 5.211910 3.377555 2.183115 3.978654 2.205739 2.770552 4.327729 2.793854 3.497573 1.105564 3.508425 4.598898 4.643928 5.864623 6.747073 6.089851 7.675655 7.101629 7.035832 7.842202 5.023594 2.520374 2.539063 3.774184 5.050334 5.056717 3.808303 2.606610 4.341037 3.778620 1.787025 0.000000 4.971808 6.717115 10.457961 8.455566 7.344415 4.007211 3.341421 2.194495 2.197155 4.337719 3.505550 3.508236 2.787678 2.787258 1.108047 5.488837 6.460651 8.477648 9.391053 8.968040 10.600938 10.219511 9.297319 10.984098 2.526552 2.528220 5.049766 5.059890 4.357478 3.797453 3.792530 4.365634 3.798804 2.576512 2.576436 3.798885 0.000000 5.933936 5.865512 10.300346 8.155126 6.769027 3.388048 3.949355 2.193622 2.193004 4.342337 2.789675 2.787791 3.511146 3.509188 1.107969 4.581833 5.683435 8.004331 9.056987 8.450207 10.323484 9.788416 9.033750 10.659697 2.528805 2.529584 5.063138 5.068881 3.798583 2.579736 2.569025 3.791730 4.366474 3.800430 3.799084 4.364460 1.783714 0.000000 5.641176 3.323402 5.732797 3.484644 2.529465 2.186161 4.233400 4.138911 4.725963 2.857323 2.678375 3.522710 4.522924 5.066888 4.972949 1.107611 2.180574 3.924601 4.692992 4.920331 6.095374 6.254806 4.437747 6.765998 4.778909 5.641069 3.271840 2.633272 2.424189 2.978267 3.764062 3.856652 4.395161 5.625684 6.074418 5.313659 6.000093 5.169650 0.000000 6.455459 2.646057 7.181757 5.064886 3.264686 2.179627 4.700289 4.221308 4.194298 3.517712 2.794007 2.754875 5.039440 5.016418 4.542319 1.106088 2.136497 4.565508 5.691983 5.114657 6.985079 6.514785 5.815331 7.344119 4.902844 4.866672 3.812701 3.820849 3.146232 2.558708 2.516321 3.073720 5.263514 6.058008 6.038894 5.225408 5.647937 4.426763 1.790228 0.000000 5.413927 3.255543 3.750553 1.789015 1.037462 3.454511 4.711322 5.631219 5.761080 3.208119 4.441931 4.611631 5.475253 5.608854 6.401050 2.541392 2.093585 2.055314 2.535322 3.364271 3.952528 4.508178 2.376722 4.756079 6.420617 6.617517 2.989405 2.787822 4.162079 5.002808 5.157731 4.472647 5.257000 6.522511 6.635551 5.491382 7.331369 6.828549 2.182629 3.456887 0.000000 7.091640 2.158929 5.851565 5.066213 2.709324 5.072886 6.362052 7.576180 6.369545 5.113919 6.555239 5.117505 7.597067 6.390127 7.598806 4.261264 2.739896 2.167762 3.452273 1.091041 3.923999 2.183481 4.701412 3.455937 8.583405 6.689453 4.266400 5.471012 6.854472 6.853966 5.481960 4.251267 7.860021 8.490574 7.422640 5.734232 8.500129 7.874171 4.837933 4.651353 3.724628 0.000000 7.868999 6.433959 2.335904 3.956983 4.618309 7.792954 8.230007 9.899008 9.606119 7.039963 8.943067 8.624023 9.307998 8.994860 10.557556 7.028938 5.941050 3.457464 2.164927 3.925859 1.093044 3.433423 2.684499 2.177009 10.749498 10.282706 6.323804 6.620657 8.643722 9.597346 9.300670 8.074403 9.015833 10.166684 9.878461 8.452831 11.343110 11.140833 6.798174 7.849355 4.628255 5.016797 0.000000 8.548548 4.661838 6.085908 6.245472 4.639666 7.416431 8.305963 9.859530 8.581796 7.156298 8.912805 7.479478 9.657757 8.344779 9.898589 6.650764 5.124211 3.438885 3.922854 2.160884 3.426871 1.095785 5.396688 2.180884 10.888892 8.834520 6.175027 7.387608 9.122800 9.300307 7.925037 6.541641 9.850631 10.486870 9.283227 7.521404 10.720863 10.264345 7.071237 7.111621 5.475735 2.504285 4.343092 0.000000 8.899645 6.352094 4.772922 5.850262 5.361721 8.535805 9.109031 10.860866 9.994620 7.952491 9.917814 8.966402 10.399626 9.488422 11.193594 7.757928 6.357456 3.952201 3.451092 3.451627 2.171967 2.187191 4.673892 1.094292 11.832280 10.437159 7.021790 7.864466 9.874761 10.464581 9.561209 8.165279 10.353950 11.227202 10.382752 8.727508 11.984190 11.700167 7.857584 8.421133 5.831210 4.360221 2.516431 2.518623 0.000000 6.990833 7.097044 0.994680 2.347312 4.751765 7.117788 7.385478 8.672064 9.233918 6.287980 7.767836 8.396913 7.995283 8.603150 9.743185 6.494538 6.088743 4.481941 3.253878 5.710452 3.734960 5.966734 1.954320 5.138567 9.270302 10.161575 6.057373 5.425537 7.109317 8.502366 9.088815 8.258777 7.353587 8.853164 9.408809 8.444652 10.482144 10.366046 5.813254 7.402435 4.053651 6.633886 3.300506 7.043365 5.762943 0.000000 0.2905236 0.1191505 0.1025091 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= 277 277 278 278 278 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17578 NPrTT= 88545 LenC2= 15321 LenP2D= 48282. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 285 RedAO= T EigKep= 6.27D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 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= 276 276 276 276 277 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1029.23415573030 -1029.17682862076 0.057327109548 -1029.61352109115 -0.436692470391 -1029.60531155384 0.008209537306 -1029.72593476391 -0.120623210069 -1029.75101369082 -0.025078926910 -1029.75143693764 -0.000423246815 -1029.75178992080 -0.000352983163 -1029.75181019046 -0.000020269661 -1029.75181148577 -0.000001295310 -1029.75181165501 -0.000000169241 -1029.75181167491 -0.000000019899 -1029.75181167550 -0.000000000588 -1029.75181167564 -0.000000000145 -1029.75181167564 0.000000000006 -1029.75181168 15 1.017236644074e+03 -6.623423676339e+03 2.462325523019e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 265737 IEndB= 265737 NGot= 402653184 MDV= 402485598 LenX= 402485598 LenY= 402403932 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. -2.35585616e-01 -1.38917275e-01 -8.09106310e-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 35 8 8 8 7 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 -0.010740298 -0.025022477 0.015190743 -0.008199581 0.047975231 0.023300792 -0.025850899 -0.008024585 -0.003752873 0.041841384 -0.013755568 -0.013514389 -0.017458926 0.003875435 0.002982311 0.006342582 0.001398408 0.004387929 0.011826863 0.020129358 -0.014881377 -0.003424225 0.004945067 0.002040173 0.001001345 -0.002206798 -0.008463969 0.002172134 -0.002723856 0.004551714 0.000274038 0.000194870 -0.000737842 0.002772370 0.000567176 0.004753850 0.003948062 -0.005231234 -0.000868660 0.000984816 0.000994008 0.006501003 0.004015564 0.001033860 0.001090577 -0.000638845 0.005151006 -0.008997459 0.009730335 -0.044289266 -0.030111049 0.043451994 0.017607364 -0.011769841 -0.016022050 -0.019579500 -0.001803562 -0.018379957 0.024264739 0.019023633 -0.017403929 0.001620596 0.008444966 -0.002489730 0.003059050 0.001924140 -0.013097395 0.013358444 0.008780515 -0.013484680 -0.003912643 0.006781717 0.005098037 -0.003012039 -0.004107867 0.001274320 0.004304425 0.005276149 -0.004318001 0.001875506 0.002402532 -0.001347028 -0.005256531 -0.002894330 -0.003388410 -0.005091426 -0.004846862 0.001475524 0.006455366 -0.002998715 0.000968909 0.005148599 -0.004154634 -0.006736581 0.002371334 0.000624156 -0.003896729 -0.004379926 -0.002778144 0.003107142 -0.002228114 0.005166402 0.003837848 -0.004535637 0.002462219 -0.005980217 -0.000063332 0.002432642 0.005843842 -0.002858900 0.004056083 0.002526995 0.005924523 -0.003523790 -0.000092498 -0.006873840 -0.003831653 0.004119566 0.004957617 -0.000029284 0.004858483 -0.007511013 0.000642437 0.012043939 0.000086663 -0.006713392 0.000690701 -0.005514671 -0.003850484 -0.000908114 0.005460322 0.002472856 -0.005392515 -0.000882884 0.003006325 0.005043814 -0.009804729 -0.003665689 0.047975231 0.011385512 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1029.78174624589 -1029.78177520669 -0.000028960800 -1029.78177454229 0.000000664398 -1029.78177542270 -0.000000880412 -1029.78177544886 -0.000000026157 -1029.78177546730 -0.000000018446 -1029.78177546819 -0.000000000891 -1029.78177546819 0.000000000009 -1029.78177546823 -0.000000000043 -1029.78177547 9 1.015767596204e+03 -6.523858985269e+03 2.413313811962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 265737 IEndB= 265737 NGot= 402653184 MDV= 402485598 LenX= 402485598 LenY= 402403932 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 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 -18.825048 -18.783557 -18.746112 -14.041675 -10.055874 -10.012911 -9.977342 -9.961681 -9.942536 -9.926812 -9.926176 -9.925707 -9.918156 -9.913029 -9.912129 -9.910603 -9.907153 -9.901139 -9.900746 -9.899017 -9.898885 -9.894845 -9.889536 -1.033188 -0.958542 -0.949350 -0.870429 -0.808496 -0.790524 -0.740025 -0.724817 -0.716075 -0.702902 -0.694651 -0.672336 -0.649906 -0.617829 -0.611404 -0.609512 -0.588579 -0.559935 -0.535419 -0.529933 -0.521874 -0.511442 -0.492555 -0.475205 -0.472147 -0.441645 -0.439247 -0.420535 -0.418568 -0.412300 -0.411986 -0.410262 -0.404335 -0.401913 -0.396902 -0.391491 -0.380991 -0.372889 -0.368380 -0.358086 -0.353762 -0.351145 -0.348988 -0.341770 -0.339399 -0.336522 -0.324323 -0.323726 -0.303155 -0.301825 -0.294693 -0.293210 -0.292338 -0.291529 -0.278705 -0.260648 -0.255011 -0.253408 -0.252855 -0.247134 -0.226323 -0.226176 -0.211328 -0.207974 -0.103989 -0.062003 -0.048028 -0.015378 -0.008182 0.026992 0.047006 0.048388 0.056215 0.075583 0.080184 0.092126 0.096682 0.097833 0.103111 0.106958 0.112281 0.113591 0.122902 0.125681 0.128143 0.130629 0.133671 0.140519 0.143371 0.144427 0.154375 0.159753 0.162942 0.165692 0.171920 0.176227 0.178924 0.181187 0.186068 0.189020 0.195281 0.197803 0.198536 0.208388 0.213071 0.214780 0.220144 0.231552 0.233557 0.235329 0.240177 0.252741 0.254134 0.255822 0.261154 0.265950 0.268210 0.276808 0.277531 0.285942 0.293084 0.297781 0.307864 0.315335 0.321043 0.328587 0.332508 0.336011 0.342719 0.354255 0.355905 0.357377 0.358252 0.364625 0.373032 0.378740 0.384364 0.385356 0.390296 0.395984 0.397308 0.405833 0.406013 0.414569 0.419978 0.422966 0.432134 0.439187 0.446918 0.458231 0.459402 0.467834 0.469931 0.471657 0.486188 0.489761 0.493047 0.495767 0.503723 0.508135 0.516066 0.523858 0.530681 0.531808 0.540774 0.550635 0.563479 0.573558 0.579270 0.593850 0.608945 0.619670 0.629005 0.636315 0.648065 0.682144 0.690670 0.700115 0.706075 0.718841 0.725995 0.748661 0.753236 0.769021 0.769143 0.789621 0.814643 0.823062 0.834633 0.835176 0.854659 0.890635 0.897889 0.905434 0.917316 0.926264 0.943644 0.955539 0.963013 0.976745 0.982335 0.997780 1.014329 1.019868 1.037696 1.044978 1.048762 1.058634 1.060579 1.078740 1.113904 1.116778 1.131252 1.150411 1.163095 1.171367 1.180540 1.192624 1.195824 1.205794 1.211264 1.248789 1.267207 1.277635 1.281797 1.304017 1.356083 1.379658 1.388906 1.408872 1.432314 1.464620 1.497122 1.512958 1.547378 1.619621 1.723263 1.741250 7.288577 22.266393 22.409030 22.474122 22.513466 22.563643 22.575451 22.578006 22.590555 22.599274 22.659133 22.666437 22.668599 22.675410 22.679257 22.684315 22.699998 22.706302 22.707006 22.761554 31.524457 41.450772 41.534051 41.564902 29.116046 29.117127 29.116949 22.043210 15.956796 15.956948 15.956104 15.960776 15.953380 15.959678 15.954393 15.955590 15.955494 15.953867 15.954725 15.958691 15.958728 15.955449 15.956444 15.956597 15.956423 15.957329 15.956368 2.493558 2.459016 2.813054 2.110793 1.230118 1.585226 1.207534 1.234146 1.645083 1.389750 1.649306 0.988635 1.571248 1.723037 1.454898 1.436548 1.531017 1.680160 1.339495 1.516896 1.389396 1.407289 1.475384 1.384854 1.188587 2.102490 1.455864 1.393355 1.364491 1.131783 1.073803 1.047585 1.599421 1.240689 1.225003 1.383095 1.301219 1.182894 1.597187 1.711147 1.319638 1.217863 1.564865 1.381959 1.269193 1.438695 1.375306 1.403756 1.298681 1.299820 1.246124 1.331415 1.680352 1.809910 1.683177 1.512178 1.906482 1.525726 1.521386 1.281971 0.780941 0.779762 1.608073 2.364359 1.888088 1.709123 1.374640 1.996903 1.846508 1.513903 0.485527 0.361619 0.660646 1.092631 0.985199 1.610430 1.154539 1.083292 1.866708 1.304416 1.185267 1.209644 1.366934 1.046789 1.326946 1.227062 1.762955 1.305905 1.204257 1.718990 1.371069 1.585000 1.603573 1.495303 1.457327 1.449607 1.384838 1.344810 1.482953 1.626420 1.424622 1.376980 1.395968 1.497282 1.420129 1.270109 1.401248 1.382413 1.566113 1.534483 1.702268 1.440118 1.342366 1.869892 1.524261 1.575555 1.613803 1.479215 1.497856 1.531456 1.526874 1.453735 1.736375 1.512334 1.447980 1.712349 1.894302 1.726043 1.799304 1.797828 1.664665 1.996935 1.589762 1.778128 2.033929 1.708366 1.846019 1.979318 1.828442 1.982478 1.711086 2.161909 1.906270 1.816452 1.948257 1.662050 1.985278 2.435990 2.683834 2.293541 2.219499 1.972206 2.146258 1.285586 1.908704 1.726339 1.977613 2.282429 2.066128 2.509588 2.123507 2.079331 2.183038 2.050678 2.204252 2.144003 2.178151 2.312330 2.212077 2.112392 3.317134 2.253275 2.093941 2.214160 2.505128 2.458397 2.441599 1.584535 2.511826 2.118525 1.648326 1.812967 2.516147 2.489801 2.290747 2.566292 2.751219 2.533330 2.533524 2.436316 2.561189 2.599540 2.809301 2.922967 2.788778 2.818616 3.013138 3.043898 2.992616 2.880265 2.918255 2.818839 2.967614 3.012503 2.912751 2.939692 3.160861 3.054612 3.077650 2.976323 2.858781 2.821614 2.871382 2.871157 2.662563 3.089017 2.796863 2.809320 2.807578 2.844584 2.802222 2.778432 2.781359 2.854159 2.927864 2.826153 2.876722 2.977328 2.900204 2.950206 3.361069 3.104795 3.164874 3.110299 3.493952 4.772703 5.216119 5.113771 3.383172 57.411117 57.412703 57.404062 57.407802 57.403414 57.410353 57.411199 57.415062 57.414338 57.393804 57.363446 57.397993 57.389539 57.393786 57.396835 57.389512 57.388732 57.391342 57.381774 80.072264 105.852610 105.840867 105.843604 1.015767596204D+03 PT8668.700S Sun May 7 17:33:10 2017 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 Br O O O N 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 -0.007017 -0.209491 -0.403479 -0.264061 -0.469410 0.491399 -0.359354 -0.121802 -0.132507 -0.471640 -0.548375 -0.542059 -0.396356 -0.403190 -0.451748 -0.756026 0.175260 0.363053 0.077642 -0.333450 -0.305942 -0.249433 0.109490 -0.247223 0.216800 0.219443 0.257700 0.244916 0.211927 0.216015 0.215089 0.244553 0.224405 0.228560 0.226809 0.228800 0.207356 0.203568 0.235960 0.257634 0.363355 0.320159 0.266740 0.240020 0.238659 0.387248 0.00000 -10.01291 -9.97734 -9.96168 -9.94254 -9.92681 -9.92618 -9.92571 -9.91816 -9.91303 -9.91213 -9.91060 -9.90715 -9.90114 -9.90075 -9.89902 -9.89889 -9.89484 -9.88954 -1.03319 -0.95854 -0.94935 -0.87043 -0.80850 -0.79052 -0.74002 -0.72482 -0.71608 -0.70290 -0.69465 -0.67234 -0.64991 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22.70000 22.70630 22.70701 22.76155 31.52446 41.45077 41.53405 41.56490 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 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5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 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 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 N 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.21336 0.76329 1.30536 1.11539 1.22670 0.52332 0.35390 0.45296 0.04637 0.03332 0.04126 1.13251 0.85918 0.97176 0.86274 1.27966 1.04404 1.05692 0.43478 0.25888 0.34532 1.13235 0.85939 0.95263 0.89146 1.19249 1.03545 1.22226 0.42280 0.26426 0.45569 1.13250 0.85921 0.96643 0.87803 1.05830 1.25261 1.07402 0.27115 0.46056 0.36636 1.15915 0.83102 0.82351 0.77053 0.98789 1.04796 1.08603 0.15421 0.24144 0.36554 1.17440 0.81396 0.72322 0.50558 0.84627 0.85513 0.85562 -0.04703 -0.07576 -0.07330 1.17465 0.81381 0.72738 0.71848 0.87345 0.75738 0.82639 0.10114 0.13731 0.10804 1.17434 0.81410 0.71971 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0.09052 0.17143 0.15663 1.17440 0.81400 0.75663 0.56572 0.88668 0.92063 0.79660 0.11089 0.13347 0.13769 1.17445 0.81408 0.75987 0.54381 0.88675 0.90110 0.80369 0.02247 0.10956 0.19702 1.17463 0.81381 0.80458 0.23652 0.79812 0.84382 0.79752 0.09866 0.11137 0.16012 1.17438 0.81417 0.75253 0.53232 0.90935 0.88240 0.82496 0.15811 0.01165 0.18507 0.51765 0.26959 0.51757 0.26713 0.51387 0.23861 0.51226 0.25280 0.51423 0.27959 0.51404 0.27684 0.51405 0.28610 0.51254 0.23331 0.51308 0.26194 0.51316 0.25921 0.51321 0.26254 0.51276 0.25904 0.51448 0.28218 0.51435 0.28511 0.51260 0.25417 0.50788 0.24868 0.46917 0.15262 0.50366 0.18039 0.51174 0.21112 0.51489 0.25053 0.51479 0.24854 0.47030 0.13907 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 Br O O O N 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 -0.075231 -0.245787 -0.428774 -0.319181 -0.467285 0.421921 -0.238037 -0.120097 -0.123028 -0.474229 -0.515641 -0.520842 -0.409326 -0.409357 -0.442432 -0.668352 0.170409 0.361894 0.036472 -0.338080 -0.296724 -0.212784 0.160834 -0.244942 0.212760 0.215298 0.247523 0.234935 0.206176 0.209121 0.199853 0.254155 0.224980 0.227627 0.224249 0.228203 0.203341 0.200538 0.233236 0.243433 0.378212 0.315953 0.277137 0.234576 0.236669 0.390623 0.00000 -9.85365752e-02 5.44018035e-02 -8.46201019e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2505 0.1383 -2.1508 2.1698 -127.9928 -158.3987 -151.8493 9.1121 -7.4611 10.5405 18.0874 -12.3184 -5.7690 9.1121 -7.4611 10.5405 -114.8048 39.3756 -71.4902 -72.7003 28.8149 0.8228 -41.0036 41.2995 -45.5310 -13.6006 -8842.2073 -2398.4984 -1558.0617 161.3236 -393.3256 327.6632 247.9711 -222.4213 158.7689 -1873.4037 -1763.5300 -629.9377 188.2984 -77.8762 93.2511 0 -1029.7817755 6.502E-9 2.089E-5 13.4475603,-9.1584416,-4.2891187,6.7746327,-5.5471824,7.8365862 C01 [X(C19H22Br1N1O3)] 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AuxInfo=1/0/N:24,22,21,20,15,11,12,13,14,16,10,8,9,19,18,17,23,6,7,1,5,2,3,4/E:(6,7)(8,9)(12,13)/CRV:1.3,2.3,3.3,4.3,14.3,15.3,16.3,17.3,22.1,24.1/rA:46BrO1OO1NCCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;;;s6s7;s6s8;s6s9;s7s8;s7s9;s8s9;s6;s2s5s16;s5;s18;s18;s19;s20;s3s4s19;s21s22;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s5;s20;s21;s22;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000039772 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H22BrNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 370.11219999999975 0 1 AuxInfo=1/0/N:24,22,21,20,15,11,12,13,14,16,10,8,9,19,18,17,23,6,7,1,5,2,3,4/E:(6,7)(8,9)(12,13)/CRV:1.3,2.3,3.3,4.3,14.3,15.3,16.3,17.3,22.1,24.1/rA:46BrO1OO1NCCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;;;s6s7;s6s8;s6s9;s7s8;s7s9;s8s9;s6;s2s5s16;s5;s18;s18;s19;s20;s3s4s19;s21s22;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s5;s20;s21;s22;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6929.inp" -scrdir="/scratch/" chk=000039772-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000039772 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 79 16 16 16 14 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 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000601 0.000158 0.056682 0.025462 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.759195e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2064.9958218792 285 659 285 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370.11219999999975 AuxInfo=1/0/N:24,22,21,20,15,11,12,13,14,16,10,8,9,19,18,17,23,6,7,1,5,2,3,4/E:(6,7)(8,9)(12,13)/CRV:1.3,2.3,3.3,4.3,14.3,15.3,16.3,17.3,22.1,24.1/rA:46BrO1OO1NCCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;;;s6s7;s6s8;s6s9;s7s8;s7s9;s8s9;s6;s2s5s16;s5;s18;s18;s19;s20;s3s4s19;s21s22;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s5;s20;s21;s22;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.377237 0.000000 6.974558 6.548007 0.000000 5.738369 5.006675 2.307090 0.000000 5.652580 2.357876 4.266055 2.670301 0.000000 4.382323 3.265145 6.970235 4.859541 3.443128 0.000000 2.083828 5.088515 7.327235 5.564258 4.851086 2.526322 0.000000 4.369100 5.760166 8.744282 6.615425 5.860371 2.555042 2.503175 0.000000 4.374165 4.661424 9.036172 7.123951 5.551624 2.548716 2.505803 2.529243 0.000000 2.943604 3.836810 6.159816 4.260428 3.345833 1.566662 1.539612 2.974879 2.972389 0.000000 4.852959 4.670214 7.800805 5.564508 4.681070 1.558647 2.935989 1.552174 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3.500128 1.105392 4.358779 2.812308 3.508981 2.819828 2.817089 4.821298 6.068941 4.911582 7.125677 6.170602 6.541683 7.179836 5.032060 2.514699 2.606783 3.817430 4.358832 3.782225 1.774461 0.000000 3.076346 6.459585 7.580262 5.675207 5.764556 3.388264 2.183932 2.206554 3.982907 2.779311 2.790884 4.339536 1.105663 3.498508 3.510507 4.560336 5.569119 6.873315 7.276621 7.869910 8.547026 9.037059 6.674347 9.352101 2.521630 5.026185 3.777529 2.562307 2.577094 3.801947 5.057501 5.076657 0.000000 3.082369 7.030387 8.981206 7.159858 6.819456 4.007794 2.182813 2.205406 3.367294 3.498715 3.508883 4.339028 1.105533 2.775371 2.789127 5.479121 6.401270 7.869104 8.426992 8.649077 9.621256 9.800480 8.035230 10.255108 2.527394 4.183731 4.333105 3.783673 3.797278 4.364630 5.057919 5.075937 1.786633 0.000000 3.086576 6.153186 9.267798 7.636081 6.553007 4.002808 2.182656 3.363410 2.206691 3.495007 4.330139 3.513252 2.774917 1.105582 2.787611 5.498407 5.951670 7.373636 8.164093 7.758534 9.179347 8.813725 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2.535322 3.364271 3.952527 4.508178 2.376721 4.756078 6.420618 6.617517 2.989405 2.787822 4.162080 5.002808 5.157731 4.472647 5.257000 6.522511 6.635551 5.491382 7.331369 6.828549 2.182629 3.456887 0.000000 7.091640 2.158929 5.851565 5.066213 2.709324 5.072886 6.362052 7.576180 6.369545 5.113919 6.555239 5.117505 7.597066 6.390127 7.598805 4.261263 2.739896 2.167761 3.452272 1.091040 3.923998 2.183481 4.701411 3.455937 8.583406 6.689453 4.266400 5.471011 6.854472 6.853965 5.481960 4.251268 7.860021 8.490573 7.422640 5.734232 8.500129 7.874171 4.837932 4.651352 3.724627 0.000000 7.868998 6.433959 2.335905 3.956983 4.618309 7.792954 8.230007 9.899008 9.606119 7.039963 8.943067 8.624023 9.307998 8.994860 10.557555 7.028937 5.941050 3.457464 2.164927 3.925860 1.093044 3.433423 2.684498 2.177009 10.749498 10.282706 6.323804 6.620656 8.643722 9.597346 9.300670 8.074404 9.015833 10.166684 9.878461 8.452831 11.343111 11.140833 6.798174 7.849354 4.628255 5.016796 0.000000 8.548548 4.661839 6.085908 6.245472 4.639666 7.416431 8.305963 9.859530 8.581797 7.156298 8.912805 7.479478 9.657757 8.344780 9.898589 6.650764 5.124212 3.438886 3.922854 2.160884 3.426870 1.095785 5.396688 2.180884 10.888893 8.834520 6.175027 7.387608 9.122801 9.300307 7.925038 6.541642 9.850631 10.486870 9.283227 7.521404 10.720864 10.264346 7.071238 7.111621 5.475735 2.504285 4.343092 0.000000 8.899645 6.352094 4.772923 5.850262 5.361721 8.535804 9.109031 10.860865 9.994620 7.952491 9.917814 8.966401 10.399626 9.488422 11.193594 7.757928 6.357456 3.952201 3.451092 3.451627 2.171967 2.187190 4.673891 1.094292 11.832280 10.437159 7.021789 7.864466 9.874761 10.464580 9.561208 8.165279 10.353950 11.227201 10.382752 8.727508 11.984190 11.700167 7.857584 8.421132 5.831209 4.360221 2.516432 2.518622 0.000000 6.990833 7.097044 0.994681 2.347312 4.751766 7.117788 7.385478 8.672064 9.233918 6.287981 7.767836 8.396913 7.995283 8.603150 9.743185 6.494539 6.088743 4.481941 3.253878 5.710453 3.734961 5.966734 1.954321 5.138567 9.270302 10.161575 6.057372 5.425537 7.109318 8.502366 9.088815 8.258778 7.353588 8.853164 9.408808 8.444652 10.482145 10.366046 5.813254 7.402434 4.053652 6.633886 3.300507 7.043366 5.762944 0.000000 C19H22BrNO3 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 0 370.11219999999975 AuxInfo=1/0/N:24,22,21,20,15,11,12,13,14,16,10,8,9,19,18,17,23,6,7,1,5,2,3,4/E:(6,7)(8,9)(12,13)/CRV:1.3,2.3,3.3,4.3,14.3,15.3,16.3,17.3,22.1,24.1/rA:46BrO1OO1NCCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;;;s6s7;s6s8;s6s9;s7s8;s7s9;s8s9;s6;s2s5s16;s5;s18;s18;s19;s20;s3s4s19;s21s22;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s5;s20;s21;s22;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2905236 0.1191505 0.1025091 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= 17578 NPrTT= 88545 LenC2= 15321 LenP2D= 48282. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 285 RedAO= T EigKep= 6.27D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 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= 276 276 276 277 277 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1029.28991106570 -1028.72265921472 0.567251850979 -1029.15231196952 -0.429652754804 -1027.35315076343 1.799161206091 -1029.72577591698 -2.372625153550 -1029.68948303421 0.036292882771 -1029.76894495399 -0.079461919777 -1029.78044236735 -0.011497413361 -1029.78159247935 -0.001150112006 -1029.78165106631 -0.000058586953 -1029.78166749159 -0.000016425280 -1029.78166896455 -0.000001472962 -1029.78166910155 -0.000000137006 -1029.78166911073 -0.000000009171 -1029.78166911316 -0.000000002430 -1029.78166911338 -0.000000000221 -1029.78166911340 -0.000000000024 -1029.78166911 17 1.015768480613e+03 -6.523860297365e+03 2.413314325759e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 266209 IEndB= 266209 NGot= 402653184 MDV= 402485126 LenX= 402485126 LenY= 402403460 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652435 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= 770000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 4.11D+02 8.77D+00. AX will form 141 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 1.26D+02 2.06D+00. 138 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 4.95D-01 8.25D-02. 138 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 3.39D-04 1.12D-03. 93 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 5.19D-08 1.60D-05. 8 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 3.37D-12 1.74D-07. 3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 2.38D-15 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 659 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.676 -38.402 238.052 31.293 16.727 202.306 431.348 -97.929 460.276 73.725 61.021 396.342 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9489.300S Sun May 7 18:13:02 2017 -18.82504 -18.78354 -18.74611 -14.04167 -10.05586 -10.01290 -9.97732 -9.96168 -9.94252 -9.92681 -9.92617 -9.92570 -9.91815 -9.91302 -9.91212 -9.91059 -9.90715 -9.90113 -9.90073 -9.89901 -9.89887 -9.89485 -9.88954 -1.03318 -0.95854 -0.94934 -0.87043 -0.80849 -0.79052 -0.74003 -0.72482 -0.71607 -0.70290 -0.69465 -0.67234 -0.64990 -0.61783 -0.61140 -0.60952 -0.58857 -0.55993 -0.53542 -0.52993 -0.52187 -0.51144 -0.49255 -0.47520 -0.47214 -0.44164 -0.43924 -0.42053 -0.41856 -0.41229 -0.41199 -0.41026 -0.40433 -0.40191 -0.39690 -0.39149 -0.38098 -0.37289 -0.36838 -0.35808 -0.35376 -0.35114 -0.34899 -0.34177 -0.33940 -0.33652 -0.32432 -0.32372 -0.30316 -0.30183 -0.29470 -0.29321 -0.29234 -0.29153 -0.27870 -0.26065 -0.25501 -0.25341 -0.25285 -0.24713 -0.22633 -0.22618 -0.21133 -0.20797 -0.10399 -0.06199 -0.04802 -0.01537 -0.00818 0.02699 0.04691 0.04835 0.05621 0.07559 0.08018 0.09215 0.09668 0.09785 0.10311 0.10697 0.11230 0.11359 0.12294 0.12569 0.12816 0.13064 0.13369 0.14054 0.14337 0.14446 0.15438 0.15976 0.16294 0.16569 0.17192 0.17623 0.17894 0.18120 0.18606 0.18902 0.19531 0.19782 0.19856 0.20839 0.21309 0.21479 0.22016 0.23157 0.23355 0.23533 0.24022 0.25282 0.25420 0.25588 0.26118 0.26596 0.26824 0.27682 0.27756 0.28600 0.29311 0.29781 0.30797 0.31536 0.32107 0.32863 0.33254 0.33604 0.34274 0.35427 0.35595 0.35739 0.35831 0.36468 0.37304 0.37875 0.38440 0.38537 0.39036 0.39605 0.39732 0.40587 0.40603 0.41463 0.41998 0.42297 0.43217 0.43922 0.44693 0.45823 0.45940 0.46784 0.46994 0.47169 0.48618 0.48974 0.49308 0.49579 0.50377 0.50815 0.51609 0.52388 0.53070 0.53183 0.54081 0.55063 0.56351 0.57357 0.57929 0.59386 0.60894 0.61972 0.62903 0.63637 0.64810 0.68213 0.69071 0.70014 0.70612 0.71884 0.72599 0.74866 0.75324 0.76901 0.76916 0.78966 0.81468 0.82312 0.83463 0.83521 0.85468 0.89066 0.89790 0.90543 0.91733 0.92626 0.94364 0.95555 0.96301 0.97674 0.98234 0.99782 1.01439 1.01988 1.03774 1.04500 1.04877 1.05865 1.06058 1.07873 1.11399 1.11682 1.13129 1.15042 1.16312 1.17151 1.18056 1.19264 1.19583 1.20577 1.21128 1.24882 1.26722 1.27763 1.28182 1.30402 1.35610 1.37965 1.38891 1.40886 1.43238 1.46462 1.49713 1.51297 1.54750 1.61964 1.72328 1.74126 7.28856 22.26640 22.40904 22.47413 22.51348 22.56365 22.57546 22.57801 22.59056 22.59928 22.65914 22.66645 22.66861 22.67541 22.67927 22.68433 22.70000 22.70631 22.70701 22.76156 31.52446 41.45078 41.53406 41.56490 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 Br O O O N 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 -0.075228 -0.245864 -0.428796 -0.319253 -0.467743 0.422135 -0.237636 -0.119815 -0.122475 -0.474386 -0.515439 -0.520897 -0.409527 -0.409661 -0.442936 -0.668573 0.170755 0.362411 0.036531 -0.338263 -0.296829 -0.212825 0.160958 -0.244963 0.212703 0.215157 0.247430 0.234922 0.206113 0.209092 0.199864 0.254121 0.224967 0.227590 0.224273 0.228200 0.203387 0.200626 0.233223 0.243405 0.378253 0.315979 0.277134 0.234589 0.236668 0.390621 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 Br O O O N C C C C C C C C C C C C C C C C C C C -0.075228 -0.245864 -0.038175 -0.319253 -0.089490 0.422135 -0.237636 0.092888 0.092682 0.007967 -0.100233 -0.066911 0.043030 0.042813 -0.038923 -0.191945 0.170755 0.362411 0.036531 -0.022284 -0.019695 0.021763 0.160958 -0.008295 0.00000 -1.83292381e-01 -3.25545303e-01 7.67283614e-01 2.70676447e+02 -3.84017935e+01 2.38052288e+02 3.12930299e+01 1.67274421e+01 2.02306409e+02 -6.9668 -1.3282 0.0002 0.0003 0.0005 7.1862 10.1868 20.1518 42.0128 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.2551 19.5898 40.7150 69.6742 81.1891 114.8220 124.5604 147.5554 162.8628 167.5320 188.6537 221.5585 231.8875 249.5737 276.2818 312.0687 318.3014 330.7342 354.1821 386.8990 394.2573 395.3987 415.0360 421.7701 426.7469 429.9049 439.8218 497.2070 511.8440 539.7308 548.7015 584.5021 604.7903 638.4038 649.5641 668.3155 688.0682 704.4459 741.5633 762.9600 766.7568 784.1772 790.9891 802.0518 820.0292 835.4210 869.7328 876.2299 889.2616 897.1051 904.7566 906.5012 908.5847 938.7974 948.8341 969.9140 978.5112 981.3182 983.3010 1004.6426 1012.3771 1017.7218 1041.7181 1043.2969 1046.8034 1055.1514 1095.1515 1102.2632 1104.6663 1109.4494 1114.3257 1126.8017 1161.4079 1163.8285 1167.3997 1178.8498 1222.3382 1230.1668 1250.6208 1254.5783 1269.9214 1275.8023 1283.2867 1288.5118 1291.6742 1299.7135 1307.8224 1315.5196 1318.9804 1324.8243 1331.0726 1335.8681 1346.0664 1353.6558 1361.0163 1387.3090 1437.6935 1448.2310 1453.1013 1454.0369 1461.5360 1463.3931 1466.3221 1467.8721 1485.9521 1519.1449 1579.5286 1585.2376 1618.9320 1649.9972 2959.7135 2970.3074 2979.3039 2984.4129 2987.5361 2993.1629 2996.3058 3006.9262 3014.2732 3018.4780 3029.8593 3046.9605 3051.8751 3055.9239 3061.6917 3064.8631 3139.2574 3159.9149 3181.8440 3195.0785 3264.1302 3530.5951 8.3039 8.0771 5.4041 9.6161 9.9290 4.8693 6.8059 5.1832 4.5381 4.4241 3.3036 7.6358 3.5507 5.4206 4.9474 7.7450 2.1589 2.8256 2.7524 3.2839 4.4580 4.6344 2.8318 3.1944 2.5584 1.8060 1.7209 5.4140 2.9339 3.4324 4.2743 1.2025 5.0414 4.1474 4.6029 4.8278 4.3203 4.9889 4.9874 2.7232 4.9143 3.5038 1.7618 2.9915 3.1074 4.0928 1.5883 1.5995 1.6748 1.6557 3.6783 1.3380 1.3750 2.7641 3.5790 2.3492 2.1443 2.1788 1.3678 2.1909 1.3181 5.4321 2.1540 1.8973 1.8587 1.7380 1.6793 1.8214 1.2128 1.1923 1.9165 1.4724 1.3538 1.6548 1.1519 1.1129 1.6344 2.6278 1.7085 1.5927 1.4704 1.7677 1.8666 1.6498 1.7565 1.7346 1.7024 1.7315 1.3933 1.5937 2.5318 1.4708 1.5378 1.6406 1.5836 9.2093 2.5054 1.1067 1.0910 1.1922 1.2215 1.0961 1.7400 1.1336 1.0949 2.8355 5.6570 7.0496 6.1642 2.3255 1.0599 1.0618 1.0633 1.0606 1.0606 1.0682 1.0666 1.0760 1.0791 1.1027 1.1026 1.1008 1.1025 1.1014 1.1036 1.1038 1.0876 1.0924 1.0969 1.0954 1.0814 1.0641 0.0003 0.0018 0.0053 0.0275 0.0386 0.0378 0.0622 0.0665 0.0709 0.0732 0.0693 0.2208 0.1125 0.1989 0.2225 0.4444 0.1289 0.1821 0.2034 0.2896 0.4083 0.4269 0.2874 0.3348 0.2745 0.1967 0.1961 0.7886 0.4529 0.5891 0.7582 0.2420 1.0865 0.9959 1.1443 1.2705 1.2051 1.4586 1.6159 0.9340 1.7023 1.2695 0.6495 1.1338 1.2311 1.6830 0.7079 0.7236 0.7803 0.7851 1.7740 0.6478 0.6688 1.4353 1.8984 1.3021 1.2097 1.2362 0.7792 1.3028 0.7960 3.3149 1.3772 1.2167 1.2000 1.1401 1.1866 1.3039 0.8720 0.8647 1.4021 1.1015 1.0759 1.3206 0.9249 0.9112 1.4387 2.3430 1.5744 1.4770 1.3971 1.6952 1.8111 1.6138 1.7266 1.7265 1.7156 1.7655 1.4282 1.6481 2.6429 1.5464 1.6416 1.7713 1.7283 10.4429 3.0512 1.3676 1.3573 1.4851 1.5373 1.3830 2.2043 1.4391 1.4245 3.8555 8.3156 10.4376 9.5188 3.7302 5.4703 5.5193 5.5607 5.5657 5.5773 5.6385 5.6421 5.7318 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