Gaussian 09 GINC-KIMIK2035 CBGUSER 000224101 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 388.28979999999973 0 1 AuxInfo=1/0/N:30,28,31,29,24,22,26,25,27,23,20,17,19,16,21,18,10,8,9,6,13,12,11,7,15,14,5,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,29.1,30.1,31.1/rA:45O1O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;;s6;s6;;s9;s9;s8;s10;s1s7s12;s2s11s13;s7;s6;s4s16;s11;s9;s5s19;s8;s17s18;s10;s12;s13;s20s21;s22;s25s28;s24;s26s30;s16;s17;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13659.inp" -scrdir="/scratch/" chk=000224101.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000224101 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 16 16 17 17 18 19 19 20 20 21 22 22 23 24 24 25 25 26 26 27 28 28 29 30 30 31 14 15 4 5 18 21 7 8 17 14 16 12 22 10 11 20 13 24 15 19 14 25 15 26 18 32 23 33 23 21 34 27 35 27 28 36 37 30 38 29 39 31 40 41 29 42 43 31 44 45 1.2012 1.202 1.2404 1.2825 1.4767 1.4292 1.4296 1.4786 1.3855 1.5086 1.3786 1.4301 1.3817 1.4778 1.4274 1.3856 1.4301 1.3823 1.5102 1.3779 1.506 1.379 1.5057 1.3793 1.4174 1.0969 1.4053 1.0891 1.4021 1.4204 1.0977 1.4048 1.0883 1.407 1.4136 1.0878 1.0995 1.4127 1.087 1.4137 1.0912 1.4129 1.0907 1.0929 1.3905 1.0911 1.0903 1.391 1.0906 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 4 7 7 8 6 6 14 6 6 12 10 10 11 9 9 13 9 9 15 8 8 14 10 10 15 1 1 7 2 2 11 7 7 18 6 6 23 4 4 16 11 11 21 9 9 27 5 5 19 8 8 28 17 17 18 10 10 30 12 12 29 13 13 31 20 20 21 22 22 29 25 25 28 24 24 31 26 26 30 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 5 18 18 21 8 17 17 14 16 16 12 22 22 11 20 20 13 24 24 15 19 19 14 25 25 15 26 26 7 12 12 11 13 13 18 32 32 23 33 33 16 23 23 21 34 34 27 35 35 19 27 27 28 36 36 18 37 37 30 38 38 29 39 39 31 40 40 21 41 41 29 42 42 28 43 43 31 44 44 30 45 45 127.2686 116.9373 115.7942 124.1369 108.494 120.6472 130.8588 109.2955 121.6553 129.0492 108.3525 131.0124 120.6351 108.6095 130.9164 120.4741 108.3837 131.0677 120.5485 109.1882 121.7058 129.106 109.4341 121.1172 129.4488 109.3354 121.1304 129.5342 127.5131 128.063 104.4239 127.7867 127.7302 104.4831 117.1155 121.45 121.4345 118.4182 121.4596 120.1222 121.2051 117.0765 121.7183 117.5736 121.2482 121.1782 118.6124 121.2591 120.1285 125.534 113.4991 120.9668 118.1059 121.6146 120.2795 120.4456 120.1481 119.4064 118.144 121.5216 120.3344 118.1318 121.1049 120.7633 118.1975 121.0212 120.7813 120.6673 119.7538 119.5789 121.1878 118.8879 119.9243 120.8222 119.0904 120.0874 121.2431 118.8849 119.872 120.7364 119.1573 120.1064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 18 3 3 5 5 4 4 8 8 17 17 7 7 17 17 7 7 8 8 6 6 16 16 6 6 14 14 6 6 22 22 6 6 12 12 11 11 20 20 10 10 20 20 10 10 11 11 9 9 24 24 9 9 13 13 9 9 19 19 9 9 15 15 8 8 25 25 8 8 14 14 10 10 26 26 10 10 15 15 7 7 32 32 6 6 33 33 4 4 16 16 11 11 34 34 9 9 35 35 5 5 19 19 8 8 36 36 10 10 38 38 12 12 39 39 13 13 40 40 22 22 42 42 24 24 44 44 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 30 30 30 30 5 5 18 18 18 18 21 21 7 7 7 7 8 8 8 8 17 17 17 17 14 14 14 14 16 16 16 16 12 12 12 12 22 22 22 22 10 10 10 10 11 11 11 11 20 20 20 20 13 13 13 13 24 24 24 24 15 15 15 15 19 19 19 19 14 14 14 14 25 25 25 25 15 15 15 15 26 26 26 26 18 18 18 18 23 23 23 23 23 23 23 23 21 21 21 21 27 27 27 27 27 27 27 27 28 28 28 28 30 30 30 30 29 29 29 29 31 31 31 31 29 29 29 29 31 31 31 31 21 21 16 23 16 23 19 27 14 16 14 16 12 22 12 22 23 33 23 33 1 12 1 12 18 32 18 32 14 25 14 25 28 36 28 36 13 24 13 24 15 19 15 19 27 35 27 35 15 26 15 26 30 38 30 38 2 13 2 13 21 34 21 34 1 7 1 7 29 39 29 39 2 11 2 11 31 40 31 40 4 23 4 23 18 37 18 37 17 37 17 37 5 27 5 27 21 41 21 41 20 41 20 41 29 42 29 42 31 44 31 44 28 43 28 43 30 45 30 45 25 43 25 43 26 45 26 45 -0.0002 -179.9956 179.9635 -0.0361 -0.0406 179.9598 0.0208 -179.9781 -0.0031 -179.9997 179.9944 -0.0022 0.0025 -179.9946 -179.9946 0.0082 -0.0006 179.9966 179.9962 -0.0065 -179.999 0.0024 -0.0027 179.9987 0.0047 -179.9939 -179.9913 0.0102 -0.001 -179.9993 179.9965 -0.0018 179.9976 -0.0028 0.0008 -179.9996 -0.0031 179.9916 179.9932 -0.0121 0.003 -179.9987 -179.9937 0.0046 179.9976 0.0003 -0.0064 179.9963 0.002 179.997 -179.9934 0.0016 -179.9949 0.0063 -0.0007 -179.9995 179.9971 -0.0018 -0.001 -179.9999 0.0045 -179.9948 -179.9976 0.0032 -179.9994 -0.0008 -0.0012 179.9973 0.0016 -179.9975 -179.9963 0.0045 -179.9991 -0.0001 0.0064 -179.9946 -0.0014 179.9977 179.9925 -0.0083 179.996 -0.0045 -0.0055 179.994 0.0008 -179.9991 -179.9965 0.0037 -179.9986 0.0012 0.0018 -179.9983 179.9897 -0.0116 -0.0111 179.9876 -0.0007 179.9995 179.9966 -0.0032 -179.9912 0.0086 0.0099 -179.9903 0.0004 -179.999 -179.9992 0.0013 -0.0003 179.9991 179.9985 -0.0021 -0.0004 179.9994 179.9987 -0.0015 0.0003 -179.9985 -179.9988 0.0023 -0.0006 179.9996 179.9989 -0.0009 0.0005 179.9994 -179.9989 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 120988 LenC2= 15944 LenP2D= 49478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 2.04D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00666 0.00677 0.00845 0.01220 0.01304 0.01433 0.01437 0.01447 0.01575 0.01606 0.01620 0.01682 0.01684 0.01717 0.01719 0.01776 0.01807 0.01820 0.01970 0.01993 0.02003 0.02008 0.02011 0.02039 0.02063 0.02067 0.02073 0.02075 0.02115 0.02128 0.02130 0.02131 0.02163 0.02165 0.02180 0.02183 0.02186 0.02188 0.02209 0.02213 0.02835 0.03829 0.10516 0.15708 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16010 0.16057 0.16604 0.21894 0.22000 0.22046 0.22475 0.22608 0.22629 0.23158 0.23609 0.24394 0.24517 0.24586 0.24780 0.24888 0.25000 0.25000 0.25000 0.25000 0.25002 0.25049 0.25137 0.27693 0.30152 0.30536 0.30865 0.30909 0.33624 0.33857 0.33895 0.34059 0.34213 0.34479 0.34681 0.34687 0.34738 0.34749 0.34789 0.34909 0.34929 0.35024 0.35092 0.35215 0.36278 0.36365 0.38032 0.38506 0.38801 0.39552 0.40647 0.40995 0.41083 0.41739 0.41876 0.42843 0.43100 0.43195 0.43717 0.45602 0.45791 0.45983 0.46901 0.47133 0.47385 0.47449 0.48419 0.48575 0.48683 0.49317 0.61094 0.70148 0.88904 0.95838 1.04029 RFO step: Lambda=-1.01376491D-06. 1 2 3 0.00177138 0.00000193 0.00000000 0.00000072 0.00000019 0.00000019 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 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 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 2.38255 2.38192 2.49796 2.50541 2.77834 2.66505 2.70157 2.80732 2.65686 2.84988 2.64155 2.69960 2.65697 2.80280 2.69970 2.66278 2.69996 2.65838 2.85216 2.64256 2.84342 2.65124 2.84552 2.65002 2.68174 2.06292 2.67563 2.06854 2.67275 2.71883 2.05932 2.66227 2.06879 2.70978 2.68435 2.06980 2.06517 2.68411 2.06990 2.68133 2.06902 2.68213 2.06910 2.06832 2.67727 2.07041 2.06936 2.67738 2.07058 2.06946 2.22386 2.04834 2.01098 2.11664 1.89293 2.09182 2.29844 1.90128 2.13241 2.24949 1.89343 2.29301 2.09674 1.89809 2.29761 2.08749 1.89256 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2.12381 2.25726 2.22233 2.22728 1.83357 2.22544 2.22273 1.83502 2.04380 2.13077 2.10861 2.07533 2.11984 2.08801 2.10853 2.04865 2.12601 2.05245 2.11610 2.11463 2.06809 2.12122 2.09388 2.25047 1.95170 2.08102 2.06658 2.12001 2.09660 2.09716 2.12302 2.06300 2.06675 2.11970 2.09673 2.06330 2.09950 2.12038 2.06336 2.09919 2.12063 2.13119 2.10919 2.04280 2.11546 2.08467 2.08306 2.10120 2.09477 2.08722 2.11560 2.08460 2.08298 2.10095 2.09497 2.08727 -0.00034 3.14018 -3.13840 0.00297 0.00415 -3.13766 0.00179 -3.13954 0.00035 -3.14137 -3.14157 -0.00011 -0.00006 3.14052 -3.14128 -0.00069 -0.00029 3.14130 3.14089 -0.00070 -3.14139 -0.00049 0.00034 3.14125 0.00049 -3.14129 -3.14126 0.00014 -0.00025 3.14088 -3.14097 0.00016 -3.14053 0.00043 -0.00004 3.14092 0.00046 -3.14090 -3.14061 0.00122 -0.00023 3.14150 3.14091 -0.00054 3.14076 -0.00050 -0.00026 -3.14152 -0.00049 -3.14142 3.14089 -0.00003 3.14130 -0.00018 -0.00003 -3.14151 -3.14091 -0.00006 0.00053 3.14138 0.00093 -3.14024 -3.14050 0.00152 3.14135 0.00045 0.00027 -3.14063 -0.00025 3.14130 3.14077 -0.00087 3.14119 0.00035 -0.00113 3.14121 0.00003 3.14133 -3.14075 0.00055 3.14088 -0.00049 -0.00053 3.14129 0.00029 -3.14135 -3.14130 0.00024 -3.14127 0.00037 0.00011 -3.14144 3.14134 -0.00053 -0.00067 3.14064 0.00064 -3.14137 -3.14128 -0.00011 3.14111 -0.00007 -0.00025 -3.14143 0.00003 3.14142 -3.14094 0.00045 0.00009 -3.14148 3.14158 0.00000 0.00024 -3.14148 -3.14131 0.00015 0.00004 3.14146 -3.14126 0.00016 -0.00013 3.14159 -3.14152 0.00020 -0.00010 -3.14152 3.14147 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000327 0.000038 0.008513 0.001771 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.059099e-06 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 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 16 16 17 17 18 19 19 20 20 21 22 22 23 24 24 25 25 26 26 27 28 28 29 30 30 31 14 15 4 5 18 21 7 8 17 14 16 12 22 10 11 20 13 24 15 19 14 25 15 26 18 32 23 33 23 21 34 27 35 27 28 36 37 30 38 29 39 31 40 41 29 42 43 31 44 45 1.2608 1.2605 1.3219 1.3258 1.4702 1.4103 1.4296 1.4856 1.406 1.5081 1.3979 1.4286 1.406 1.4832 1.4286 1.4091 1.4288 1.4068 1.5093 1.3984 1.5047 1.403 1.5058 1.4023 1.4191 1.0917 1.4159 1.0946 1.4144 1.4387 1.0897 1.4088 1.0948 1.434 1.4205 1.0953 1.0928 1.4204 1.0953 1.4189 1.0949 1.4193 1.0949 1.0945 1.4168 1.0956 1.0951 1.4168 1.0957 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 3 3 5 4 7 7 8 6 6 14 6 6 12 10 10 11 9 9 13 9 9 15 8 8 14 10 10 15 1 1 7 2 2 11 7 7 18 6 6 23 4 4 16 11 11 21 9 9 27 5 5 19 8 8 28 17 17 18 10 10 30 12 12 29 13 13 31 20 20 21 22 22 29 25 25 28 24 24 31 26 26 30 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 5 18 18 21 8 17 17 14 16 16 12 22 22 11 20 20 13 24 24 15 19 19 14 25 25 15 26 26 7 12 12 11 13 13 18 32 32 23 33 33 16 23 23 21 34 34 27 35 35 19 27 27 28 36 36 18 37 37 30 38 38 29 39 39 31 40 40 21 41 41 29 42 42 28 43 43 31 44 44 30 45 45 127.418 117.3611 115.2208 121.2745 108.4568 119.8524 131.6908 108.9353 122.1782 128.8865 108.4854 131.38 120.1346 108.7524 131.6434 119.6042 108.4356 131.4809 120.0835 108.6893 122.9683 128.3424 109.0646 121.6446 129.2908 108.9817 121.6888 129.3295 127.3283 127.6136 105.0578 127.5076 127.3511 105.1409 117.0805 122.0973 120.8223 118.9045 121.4559 119.6396 120.8159 117.3449 121.8391 117.5929 121.24 121.1671 118.4895 121.5416 119.969 128.9427 111.8217 119.2357 118.4063 121.4695 120.1242 120.1453 121.6433 118.2114 118.4165 121.4522 120.1313 118.2172 120.2959 121.4869 118.2198 120.2786 121.5016 122.1095 120.8435 117.0471 121.2078 119.4395 119.3527 120.3896 120.0194 119.591 121.2161 119.4362 119.3477 120.3753 120.0313 119.5933 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 18 3 3 5 5 4 4 8 8 17 17 7 7 17 17 7 7 8 8 6 6 16 16 6 6 14 14 6 6 22 22 6 6 12 12 11 11 20 20 10 10 20 20 10 10 11 11 9 9 24 24 9 9 13 13 9 9 19 19 9 9 15 15 8 8 25 25 8 8 14 14 10 10 26 26 10 10 15 15 7 7 32 32 6 6 33 33 4 4 16 16 11 11 34 34 9 9 35 35 5 5 19 19 8 8 36 36 10 10 38 38 12 12 39 39 13 13 40 40 22 22 42 42 24 24 44 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 30 30 30 5 5 18 18 18 18 21 21 7 7 7 7 8 8 8 8 17 17 17 17 14 14 14 14 16 16 16 16 12 12 12 12 22 22 22 22 10 10 10 10 11 11 11 11 20 20 20 20 13 13 13 13 24 24 24 24 15 15 15 15 19 19 19 19 14 14 14 14 25 25 25 25 15 15 15 15 26 26 26 26 18 18 18 18 23 23 23 23 23 23 23 23 21 21 21 21 27 27 27 27 27 27 27 27 28 28 28 28 30 30 30 30 29 29 29 29 31 31 31 31 29 29 29 29 31 31 31 21 21 16 23 16 23 19 27 14 16 14 16 12 22 12 22 23 33 23 33 1 12 1 12 18 32 18 32 14 25 14 25 28 36 28 36 13 24 13 24 15 19 15 19 27 35 27 35 15 26 15 26 30 38 30 38 2 13 2 13 21 34 21 34 1 7 1 7 29 39 29 39 2 11 2 11 31 40 31 40 4 23 4 23 18 37 18 37 17 37 17 37 5 27 5 27 21 41 21 41 20 41 20 41 29 42 29 42 31 44 31 44 28 43 28 43 30 45 30 45 25 43 25 43 26 45 26 0.0213 179.8762 -179.8541 0.132 0.2757 -179.7382 0.1062 -179.8824 -0.0349 -180.0209 -180.0302 -0.0161 -0.0029 179.966 -180.0084 -0.0396 -0.0139 179.9754 179.9921 -0.0185 -180.1333 0.0572 -0.1486 180.0419 0.0386 -179.9873 -179.9443 0.0298 0.0396 179.9927 -179.9333 0.0197 -179.9728 0.0033 -0.007 179.9692 0.027 -179.9295 -179.9737 0.0698 -0.0761 179.9578 179.9245 -0.0416 179.9899 -0.0039 -0.0108 -180.0046 0.0334 -179.9521 179.9957 0.0103 179.9464 -0.0347 -0.0059 -179.987 -180.1307 0.0936 -0.167 180.0573 0.0628 -179.9301 -179.8962 0.1108 180.1322 -0.059 0.1838 -180.0074 -0.0236 179.9871 179.9191 -0.0702 180.1467 -0.0771 0.1308 179.9069 -0.0095 179.9896 -179.9918 0.0074 179.9529 -0.0325 -0.0216 179.993 0.0197 -179.9881 -179.9699 0.0223 -179.982 0.0256 0.0039 -179.9886 179.9791 -0.0331 -0.028 179.9599 0.0393 -179.9916 -179.9668 0.0024 179.9726 0.0023 -0.0172 -179.9875 -0.0008 179.9938 -179.9773 0.0173 0.0014 -179.9902 179.9828 -0.0089 0.0155 -179.9879 -179.9954 0.0012 0.0048 179.9992 -179.9943 0.0001 -0.0035 179.9999 -179.9982 0.0052 -0.0009 -179.9953 179.9908 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 388.28979999999973 AuxInfo=1/0/N:30,28,31,29,24,22,26,25,27,23,20,17,19,16,21,18,10,8,9,6,13,12,11,7,15,14,5,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,29.1,30.1,31.1/rA:45O1O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;;s6;s6;;s9;s9;s8;s10;s1s7s12;s2s11s13;s7;s6;s4s16;s11;s9;s5s19;s8;s17s18;s10;s12;s13;s20s21;s22;s25s28;s24;s26s30;s16;s17;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.074039 0.000000 6.719174 5.032578 0.000000 5.578399 5.746034 1.240431 0.000000 5.463267 5.612522 2.260538 1.282467 0.000000 3.557613 9.907456 4.902983 4.250393 4.980499 0.000000 2.434238 9.496031 4.704644 3.755120 4.144329 1.429565 0.000000 3.560269 11.385094 6.380816 5.708310 6.357326 1.478618 2.360290 0.000000 9.173225 3.557636 5.202443 5.110275 4.208094 9.186870 8.303292 10.561311 0.000000 10.626125 3.558200 6.470545 6.510980 5.669946 10.641267 9.778593 12.027033 1.477806 0.000000 9.103566 2.439220 4.143670 4.340171 3.745864 8.571932 7.874881 10.007759 1.427449 2.359634 0.000000 2.437512 11.868588 6.999933 6.122768 6.505157 2.358631 2.382372 1.430111 10.614255 12.092059 10.246273 0.000000 11.371236 2.434565 6.405344 6.714603 6.109418 10.954112 10.249443 12.392028 2.358459 1.430148 2.384373 12.614564 0.000000 1.201178 10.805825 6.152575 5.121279 5.283100 2.396813 1.508575 2.397182 9.276611 10.751452 9.020657 1.506008 11.359459 0.000000 10.553591 1.201986 5.055088 5.523982 5.128466 9.770048 9.193348 11.232153 2.394835 2.395530 1.510164 11.575219 1.505740 10.408096 0.000000 3.110731 8.205034 3.614298 2.521572 2.769678 2.452061 1.378561 3.675536 6.926618 8.401205 6.508485 3.737788 8.878326 2.607020 7.849453 0.000000 4.816742 9.107192 4.085927 3.761165 4.773998 1.385516 2.445939 2.605073 8.867274 10.271684 8.063494 3.718103 10.409760 3.712440 9.119302 2.859371 0.000000 4.498658 7.190619 2.319233 1.476679 2.339536 2.775186 2.385485 4.231826 6.484843 7.917625 5.801349 4.704324 8.181445 3.843263 7.000327 1.417376 2.436732 0.000000 7.989161 3.118073 2.796423 2.975943 2.533775 7.221038 6.588578 8.668268 2.450260 3.674335 1.377931 8.969480 3.739158 7.803273 2.608520 5.241100 6.686156 4.446224 0.000000 8.121853 4.816993 5.240395 4.819466 3.687827 8.580261 7.544688 9.873338 1.385589 2.604993 2.442049 9.764799 3.718207 8.357827 3.710154 6.197824 8.461779 6.026322 2.854415 0.000000 6.711550 4.510524 2.842418 2.396802 1.429242 6.401732 5.563780 7.786224 2.785984 4.242006 2.393364 7.911617 4.715344 6.644708 3.851928 4.185876 6.114912 3.708068 1.420404 2.443248 0.000000 4.816191 12.368056 7.335506 6.815386 7.583564 2.603188 3.716238 1.381668 11.790024 13.243364 11.152350 2.442944 13.529855 3.708311 12.308357 4.983742 3.291704 5.351943 9.791305 11.165361 9.004719 0.000000 5.189697 7.704740 2.680603 2.455854 3.594357 2.397480 2.783049 3.830535 7.556185 8.934274 6.691667 4.703711 9.023300 4.272865 7.718390 2.462592 1.405339 1.402075 5.313926 7.253375 4.849586 4.673514 0.000000 11.405365 4.813543 7.772592 7.712190 6.765066 11.741523 10.786990 13.086060 2.603589 1.382303 3.716137 13.043163 2.442472 11.648156 3.707050 9.421825 11.465883 9.070798 4.983055 3.293415 5.362872 14.342779 10.159703 0.000000 3.125007 13.235292 8.378885 7.491460 7.822716 3.671516 3.739810 2.446427 11.877125 13.353430 11.568532 1.378953 13.926047 2.609331 12.918693 5.069601 4.981738 6.081449 10.310553 10.966547 9.212978 2.846806 6.051866 14.257373 0.000000 12.748361 3.121308 7.656655 8.044633 7.480974 12.292602 11.616637 13.738872 3.671587 2.446910 3.742417 13.985499 1.379289 12.737423 2.610303 10.248126 11.702764 9.517535 5.071759 4.982197 6.092804 14.856944 10.306928 2.845820 15.300929 0.000000 6.796619 5.194415 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3.610206 9.987035 4.991067 4.274955 5.017095 0.000000 2.483921 9.559248 4.789006 3.764955 4.157662 1.429608 0.000000 3.609635 11.470931 6.475870 5.737493 6.391397 1.485568 2.365466 0.000000 9.195843 3.607647 5.258543 5.160292 4.239724 9.254178 8.354221 10.627705 0.000000 10.652669 3.608085 6.521056 6.565532 5.708049 10.714212 9.834816 12.099315 1.483178 0.000000 9.129987 2.486639 4.180060 4.383467 3.780993 8.636779 7.920169 10.074205 1.428622 2.367096 0.000000 2.483816 11.942724 7.094806 6.143638 6.521101 2.365052 2.391113 1.428564 10.665558 12.148736 10.296725 0.000000 11.403259 2.481761 6.438444 6.767120 6.153113 11.028957 10.304822 12.468436 2.362509 1.428756 2.394280 12.674214 0.000000 1.260792 10.863905 6.236564 5.127247 5.281269 2.391097 1.508090 2.389363 9.316351 10.796601 9.055488 1.504674 11.404186 0.000000 10.583484 1.260460 5.073841 5.567423 5.167753 9.839554 9.240608 11.304890 2.387635 2.389200 1.509299 11.630166 1.505782 10.444855 0.000000 3.151313 8.248407 3.686712 2.512602 2.762231 2.475128 1.397850 3.703050 6.958864 8.438604 6.533142 3.763810 8.913412 2.622050 7.875036 0.000000 4.880562 9.172222 4.144404 3.774499 4.814280 1.405952 2.453867 2.638553 8.930081 10.339716 8.122484 3.747069 10.478447 3.722753 9.182690 2.874106 0.000000 4.543869 7.237025 2.386488 1.470234 2.362313 2.805747 2.402918 4.267754 6.528189 7.965510 5.837487 4.734799 8.227102 3.858101 7.037466 1.419118 2.452855 0.000000 8.021518 3.145746 2.813333 3.002905 2.570905 7.272201 6.624851 8.723046 2.484089 3.708633 1.398383 9.013480 3.765291 7.833539 2.617651 5.257402 6.725850 4.467129 0.000000 8.109994 4.880909 5.300548 4.849612 3.686552 8.619665 7.569172 9.908845 1.409080 2.638711 2.452626 9.785089 3.747676 8.369403 3.721789 6.206009 8.500813 6.048656 2.886147 0.000000 6.708060 4.560974 2.865359 2.384951 1.410283 6.412877 5.563831 7.799406 2.843240 4.302605 2.426776 7.916914 4.765472 6.640493 3.879773 4.166592 6.116727 3.692494 1.438744 2.487683 0.000000 4.882450 12.487292 7.453977 6.875344 7.651678 2.635386 3.746515 1.406006 11.889487 13.349265 11.253586 2.456498 13.641701 3.722240 12.417848 5.037600 3.350126 5.416246 9.878246 11.232509 9.048238 0.000000 5.252626 7.758647 2.728684 2.464217 3.638547 2.430187 2.801933 3.872149 7.614317 8.996738 6.743948 4.740656 9.084274 4.292216 7.772836 2.476285 1.415884 1.414359 5.345571 7.291559 4.846537 4.741602 0.000000 11.449528 4.880936 7.854401 7.793622 6.825150 11.839096 10.868792 13.181247 2.634918 1.406751 3.748789 13.122195 2.456678 11.717669 3.722828 9.485991 11.559953 9.145873 5.045223 3.351293 5.453415 14.470935 10.249181 0.000000 3.163821 13.329919 8.497707 7.533709 7.853152 3.704568 3.770697 2.472282 11.939652 13.420985 11.634108 1.402975 13.999644 2.627931 12.990240 5.115222 5.039497 6.134936 10.372619 10.994719 9.234670 2.870575 6.115742 14.344148 0.000000 12.803748 3.160350 7.698352 8.115303 7.546715 12.387031 11.692986 13.835787 3.701618 2.472420 3.773206 14.066929 1.402329 12.804534 2.628779 10.304280 11.788626 9.581725 5.114855 5.039721 6.164575 14.988854 10.383954 2.870657 15.396936 0.000000 6.791966 5.241146 4.276365 3.605316 2.355538 7.219582 6.160649 8.500432 2.421581 3.861441 2.786828 8.388638 4.729015 6.987609 4.278116 4.797858 7.151024 4.700064 2.478194 1.408811 1.433953 9.827305 5.993220 4.734069 9.615314 6.103789 0.000000 5.249354 13.829408 8.804394 8.144670 8.818283 3.869892 4.738699 2.427943 13.052626 14.525720 12.497067 2.798987 14.890898 4.286343 13.709167 6.110997 4.744746 6.674954 11.139395 12.307487 10.226845 1.420496 6.115131 15.596747 2.460554 16.253989 10.898794 0.000000 4.558878 14.217033 9.264192 8.432350 8.910515 4.286108 4.754125 2.823554 13.080216 14.563251 12.672844 2.421584 15.058854 3.871978 13.973363 6.148362 5.437079 6.980418 11.364015 12.206113 10.313901 2.471945 6.695141 15.543765 1.418901 16.446002 10.810209 1.416753 0.000000 12.854188 5.246951 8.920050 8.993805 8.107655 13.122792 12.201685 14.491683 3.868619 2.428602 4.741210 14.482230 2.798883 13.094007 4.287169 10.810880 12.768134 10.387955 6.116414 4.745710 6.711091 15.758094 11.424288 1.420369 15.721854 2.460797 6.106744 16.914449 16.902685 0.000000 13.474748 4.555988 8.858282 9.138675 8.422832 13.375319 12.577290 14.794893 4.284109 2.824213 4.757032 14.918502 2.421428 13.591982 3.873184 11.179638 12.876252 10.585484 6.150836 5.437923 7.013932 16.000410 11.489618 2.471986 16.210769 1.419325 6.685008 17.222234 17.323904 1.416811 0.000000 3.009652 8.127360 4.058525 2.750918 2.448272 3.472881 2.183428 4.546396 6.381238 7.861942 6.165869 4.316008 8.488504 2.935245 7.595422 1.091652 3.965708 2.189322 5.016347 5.469864 3.739568 5.929601 3.463915 8.806751 5.559286 9.890543 4.072829 6.886147 6.737517 10.171861 10.657231 0.000000 5.792555 9.712283 4.771155 4.639770 5.775746 2.186578 3.457517 2.970433 9.789084 11.163080 8.887485 4.295727 11.199482 4.577138 9.844189 3.968636 1.094624 3.441498 7.490914 9.450595 7.019472 3.206947 2.176207 12.423987 5.441634 12.469491 8.128750 4.622052 5.563323 13.588795 13.614688 5.060186 0.000000 8.267331 2.981690 2.163100 2.819464 2.893825 7.022528 6.582911 8.503239 3.471476 4.536609 2.173400 8.963049 4.297427 7.913690 2.910793 5.292081 6.286644 4.256860 1.089747 3.975835 2.209160 9.558406 4.872727 5.922164 10.352740 5.536534 3.474963 10.879356 11.237273 6.873285 6.718651 5.275677 6.933550 0.000000 8.390252 5.793692 6.327784 5.768805 4.528510 9.302608 8.155135 10.518160 2.190413 2.972503 3.457451 10.261433 4.297989 8.799223 4.577603 6.842153 9.309548 6.863311 3.980802 1.094754 3.473524 11.876455 8.166639 3.210154 11.398465 5.443866 2.173497 12.878309 12.668356 4.625176 5.566295 5.992361 10.298098 5.070522 0.000000 5.793224 12.345042 7.335245 6.944926 7.871618 2.965329 4.293067 2.187326 12.068796 13.500868 11.316038 3.459835 13.679764 4.576031 12.386493 5.439514 3.204624 5.540672 9.921934 11.528597 9.231732 1.095291 4.614438 14.684685 3.965767 14.993189 10.140171 2.186129 3.460466 15.926006 16.072466 6.427851 2.709788 9.486812 12.248730 0.000000 6.334813 7.184386 2.327387 2.628783 3.942169 3.434109 3.893868 4.811842 7.538797 8.838263 6.506134 5.782890 8.755154 5.384903 7.361555 3.447196 2.196037 2.157792 5.130278 7.419689 4.932036 5.515299 1.092839 10.155377 7.138562 9.990321 6.225786 6.924323 7.625935 11.244167 11.176416 4.340544 2.530645 4.461282 8.377218 5.205868 0.000000 11.102518 5.792077 8.198836 7.962180 6.870359 11.825615 10.758465 13.106764 2.965972 2.187863 4.294806 12.929429 3.460076 11.483143 4.576403 9.405778 11.676136 9.229720 5.449205 3.205957 5.578243 14.436797 10.424764 1.095343 14.093297 3.965905 4.609534 15.496480 15.344553 2.186135 3.460591 8.629167 12.597126 6.425623 2.713130 14.730586 10.444265 0.000000 2.995291 13.780216 9.090956 8.029625 8.181573 4.534120 4.301972 3.462382 12.121790 13.591536 11.942386 2.171844 14.269770 2.916397 13.349167 5.535039 5.918719 6.704834 10.742641 11.082616 9.518635 3.965352 6.875477 14.429152 1.094878 15.671977 9.741020 3.460878 2.198831 15.828245 16.405897 5.781956 6.421330 10.826832 11.385264 5.060587 7.934456 14.097192 0.000000 13.432253 2.990968 7.899938 8.477895 8.062680 12.744501 12.156384 14.214399 4.530780 3.462351 4.304067 14.545162 2.171113 13.343945 2.916972 10.787108 12.039037 9.946780 5.531703 5.918613 6.730560 15.307284 10.623812 3.965475 15.901514 1.094922 6.862632 16.612274 16.890278 3.461276 2.199407 10.468429 12.642064 5.754474 6.423245 15.235038 10.125497 5.060766 16.240040 0.000000 5.947483 6.325868 4.741444 3.803969 2.478544 6.850204 5.655064 8.020456 3.424179 4.798637 3.880627 7.745877 5.770720 6.289840 5.372354 4.376065 6.993287 4.604525 3.451648 2.182613 2.163682 9.390881 5.987949 5.503166 8.898972 7.125703 1.094508 10.366861 10.155610 6.911959 7.613368 3.481670 8.031498 4.359302 2.516837 9.811825 6.405512 5.194566 8.932517 7.921567 0.000000 6.338545 14.656771 9.622877 9.051683 9.795091 4.793979 5.772709 3.421333 14.034717 15.500965 13.426594 3.894533 15.816463 5.380745 14.596848 7.124364 5.495664 7.589460 12.054341 13.329961 11.198374 2.179001 6.901604 16.599139 3.447471 17.166338 11.921427 1.095613 2.174695 17.901817 18.168997 7.938256 5.185483 11.735172 13.926044 2.508703 7.619166 16.526626 4.361680 17.485470 11.419685 0.000000 5.313536 15.293583 10.353047 9.502094 9.938759 5.379825 5.793141 3.918466 14.077491 15.560436 13.711297 3.418931 16.091634 4.794085 15.029156 7.178718 6.526433 8.056819 12.415752 13.162442 11.335806 3.457123 7.790194 16.508961 2.183376 17.482979 11.776225 2.176822 1.095061 17.879783 18.335950 7.708302 6.614638 12.312519 13.580355 4.354411 8.717588 16.272672 2.538653 17.945912 11.078112 2.494554 0.000000 13.548872 6.336180 9.942566 9.951325 9.003138 14.017841 13.042114 15.358893 4.793186 3.422085 5.775213 15.281343 3.894520 13.863804 5.381653 11.661892 13.722956 11.317738 7.130659 5.496830 7.626394 16.649847 12.398706 2.178928 16.486881 3.447841 6.894543 17.772872 17.702604 1.095705 2.174768 10.965524 14.570233 7.926770 5.188799 16.857947 12.260290 2.508712 16.538479 4.362267 7.607304 18.777379 18.657664 0.000000 14.569741 5.310462 9.842517 10.178769 9.496772 14.429563 13.653600 15.857308 5.377853 3.919179 5.796140 16.000907 3.418809 14.681179 4.795445 12.256511 13.897241 11.633195 7.180490 6.527344 8.089920 17.049430 12.502128 3.457184 17.298150 2.183929 7.780116 18.283451 18.403215 2.176942 1.095112 11.747016 14.610245 7.687594 6.617728 17.098429 12.148291 4.354553 17.499356 2.539563 8.705080 19.221419 19.419163 2.494637 0.000000 0.6005276 0.0441153 0.0410964 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 305 305 305 306 306 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 120988 LenC2= 15877 LenP2D= 49174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 2.12D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 305 306 306 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1332.06797767216 -1331.51355177423 0.554425897934 -1330.31934634708 1.194205427149 -1332.22769725160 -1.908350904524 -1332.23790500064 -0.010207749034 -1332.49886144037 -0.260956439734 -1332.53960143076 -0.040739990392 -1332.55577714457 -0.016175713810 -1332.55788291138 -0.002105766805 -1332.55826189233 -0.000378980954 -1332.55830253163 -0.000040639299 -1332.55831603479 -0.000013503162 -1332.55832102729 -0.000004992492 -1332.55827389316 0.000047134127 -1332.55832640770 -0.000052514538 -1332.55830373454 0.000022673156 -1332.55832726102 -0.000023526475 -1332.55832893366 -0.000001672641 -1332.55832897238 -0.000000038727 -1332.55832897427 -0.000000001885 -1332.55832897429 -0.000000000025 -1332.55832897430 -0.000000000005 -1332.55832897 22 1.327692985920e+03 -8.134803435281e+03 2.959264260517e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365428 IEndB= 365428 NGot= 939524096 MDV= 939289891 LenX= 939289891 LenY= 939175206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -7.82801059e-01 1.19230860e-01 -5.29545117e-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 8 8 8 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022662647 0.019706347 -0.083748693 -0.003848558 -0.019885192 0.085031363 0.031826529 -0.019869240 0.085772354 -0.038507058 0.009101255 -0.039895747 0.021000357 0.012227552 -0.052093810 -0.007552668 0.003016122 -0.013102345 -0.012419456 -0.001392343 0.005539800 0.014821741 0.002714322 -0.011046536 0.011781342 -0.002931440 0.012954182 -0.011914817 -0.003174481 0.013306051 0.011874195 0.001745299 -0.007157469 0.011137641 -0.002194698 0.009662158 -0.012422741 0.001707335 -0.007710079 -0.021089555 -0.018369828 0.078043145 0.002819816 0.018496322 -0.079173816 0.016416708 0.001329916 -0.005286666 -0.000099107 -0.001751455 0.007476860 -0.000382410 0.001844227 -0.007772810 -0.005685800 -0.004085332 0.017313544 -0.005527777 0.002474579 -0.010652201 -0.031575893 -0.003652534 0.014972861 -0.008405816 -0.001924459 0.008082094 0.007082332 -0.003215563 0.013884441 0.005979209 0.002171321 -0.009163399 -0.010450491 0.002267651 -0.009986929 0.011277007 -0.001781746 0.007886258 0.002343825 0.003047944 -0.013033345 -0.004811095 -0.003658037 0.015541639 -0.006919453 0.003556642 -0.015472940 0.001796446 0.003662626 -0.015603159 0.009540663 -0.002912492 0.012653248 0.000260212 -0.000852367 0.003641325 -0.001422941 -0.000768144 0.003278378 0.001828981 0.001215728 -0.004999460 0.000975052 0.001012516 -0.004296546 -0.000150747 -0.001170118 0.004924421 0.000199732 0.001168878 -0.004959084 -0.000992994 0.001272837 -0.005474447 0.000507484 0.000638781 -0.002674982 0.000186106 -0.000716690 0.003087362 -0.002927957 -0.000427461 0.001770088 -0.003045787 -0.000246166 0.000962485 -0.003527785 0.000135801 -0.000664488 0.003068558 0.000464398 -0.001910489 0.004294322 0.000001382 0.000095383 0.085772354 0.019424102 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1332.58306930288 -1332.58309497880 -0.000025675920 -1332.58308835037 0.000006628429 -1332.58309526128 -0.000006910915 -1332.58309555977 -0.000000298487 -1332.58309559804 -0.000000038273 -1332.58309560813 -0.000000010086 -1332.58309560853 -0.000000000402 -1332.58309560850 0.000000000028 -1332.58309560849 0.000000000008 -1332.58309561 10 1.326178813175e+03 -8.087598987483e+03 2.936614547268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365428 IEndB= 365428 NGot= 939524096 MDV= 939289891 LenX= 939289891 LenY= 939175206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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22.607670 22.612487 22.652805 22.660548 22.685022 22.689763 22.707079 22.714725 22.718926 22.728366 22.766186 22.772692 22.789311 22.795320 31.392283 31.561165 41.536801 41.546318 41.553933 29.117355 29.116762 29.116753 22.046246 22.044386 15.954457 15.954481 15.954868 15.955734 15.952130 15.952177 15.952153 15.952624 15.954361 15.954330 15.952154 15.956003 15.950909 15.954619 15.954093 15.954423 15.955715 15.951834 15.956039 15.954227 15.954649 15.954124 15.956013 15.950752 15.953082 15.951447 2.329622 2.652120 2.652865 2.390953 1.536630 1.540867 1.585042 1.543254 1.637533 1.581290 1.642190 1.676168 1.652312 1.687835 1.650342 1.735693 1.762498 1.596711 1.602896 1.704745 1.665489 1.616025 1.577431 1.543358 1.412635 1.448247 1.479111 1.415227 1.450272 1.469654 1.875437 1.504182 1.426539 1.594930 1.628026 1.640257 1.407451 1.364360 1.282506 1.367248 1.320378 1.349791 1.452174 1.074057 1.454036 1.062410 2.086408 2.091250 1.571809 1.511545 1.114371 1.553891 1.345028 1.182027 1.536000 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57.416053 57.407157 57.407984 57.412343 57.412458 57.408352 57.407435 57.403232 57.402659 57.408569 57.407986 57.411581 57.412197 57.400585 57.400987 57.392446 57.390434 57.393812 57.394745 57.401496 57.402530 57.387199 57.387053 57.382855 57.382760 80.085690 80.050136 105.842907 105.842222 105.841886 1.326178813175D+03 PT6418.400S Sat Dec 2 18:37:00 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 O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.107164 -0.106939 -0.252036 -0.088513 -0.074869 0.301510 0.242783 0.282163 0.296143 0.284602 0.232919 0.211617 0.208834 -0.286586 -0.290936 -0.540233 -0.383710 0.395330 -0.520225 -0.387766 0.200502 -0.400372 -0.414302 -0.404576 -0.421028 -0.422225 -0.397033 -0.221444 -0.230468 -0.222755 -0.232724 0.321898 0.255860 0.343304 0.252519 0.253331 0.294083 0.252392 0.280815 0.280080 0.261937 0.237085 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13255 0.85910 0.98054 0.86365 1.32888 0.95322 1.07529 0.39022 0.33672 0.22730 1.13256 0.85910 0.98087 0.86255 1.34957 0.95146 1.05618 0.40359 0.33517 0.21463 1.13273 0.85888 0.98251 0.95090 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0.43677 0.17202 0.09100 1.17435 0.81388 0.75335 0.61264 0.94412 0.73850 0.93681 0.13737 0.19203 0.22389 1.17435 0.81402 0.74842 0.57017 0.92010 0.77072 0.93211 0.10407 0.23090 0.11337 1.17439 0.81398 0.76707 0.33742 0.78092 0.84213 0.94923 -0.06923 0.19929 -0.20423 1.17438 0.81383 0.75256 0.62435 0.91872 0.73028 0.95879 0.08771 0.20512 0.23384 1.17434 0.81403 0.74870 0.55755 0.91737 0.77363 0.93544 0.07160 0.23448 0.15327 1.17438 0.81404 0.76490 0.36788 0.83512 0.81312 0.93309 0.00178 0.21097 -0.10542 1.17436 0.81403 0.75084 0.55913 0.91301 0.76704 0.93741 0.03442 0.23465 0.20595 1.17439 0.81401 0.75621 0.57037 0.92706 0.74085 0.93901 0.10731 0.21355 0.15927 1.17436 0.81403 0.75062 0.55820 0.91465 0.76844 0.93446 0.05671 0.23504 0.18701 1.17439 0.81398 0.75509 0.58043 0.91699 0.73995 0.95085 0.06125 0.21220 0.20537 1.17439 0.81398 0.75489 0.57977 0.92079 0.74117 0.94627 0.06330 0.21295 0.20381 1.17443 0.81398 0.75889 0.57039 0.93892 0.73780 0.91481 0.09153 0.22086 0.16024 1.17445 0.81411 0.75972 0.52643 0.93398 0.74403 0.91253 0.10078 0.22611 0.02276 1.17442 0.81415 0.75653 0.53034 0.93691 0.75797 0.90532 0.11651 0.23040 0.00579 1.17445 0.81411 0.75947 0.52561 0.92551 0.74626 0.91919 0.05830 0.22901 0.06453 1.17442 0.81415 0.75639 0.53012 0.94171 0.75879 0.89958 0.14439 0.22933 -0.01964 0.50477 0.16931 0.51434 0.23253 0.50213 0.14762 0.51485 0.23548 0.51503 0.23521 0.50546 0.19622 0.51520 0.23624 0.51196 0.20619 0.51200 0.20670 0.51161 0.22959 0.51479 0.25057 0.51453 0.24625 0.51498 0.25182 0.51469 0.24738 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 O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.147475 -0.145667 -0.278848 -0.105334 -0.074505 0.288065 0.255916 0.281089 0.295043 0.281071 0.242062 0.219981 0.218060 -0.301895 -0.305096 -0.526938 -0.378232 0.409052 -0.499583 -0.380416 0.190128 -0.390849 -0.402042 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-0.000294848 -0.000054472 -0.000064794 0.000038014 -0.000043722 0.000022199 -0.000049248 0.000021081 -0.000184633 0.000051185 0.000036350 0.000018913 -0.000041231 -0.000008355 0.000005742 0.000033474 -0.000005414 0.000002861 0.000040097 0.000001628 -0.000177095 -0.000104691 -0.000039109 -0.000184781 0.000043975 0.000014002 -0.000166407 -0.000138551 0.000036797 0.000482717 0.000012600 -0.000008649 0.000504344 0.000226761 -0.000023382 -0.000038329 0.000006106 0.000006166 0.000013688 0.000014708 -0.000037397 -0.000030352 -0.000029284 0.000004748 -0.000029940 0.000047555 0.000021179 0.000020484 -0.000005057 -0.000087949 -0.000005352 -0.000034549 0.000008690 0.000012620 0.000009707 0.000001236 -0.000016762 0.000012402 -0.000018380 0.000016870 0.000002355 0.000033136 -0.000017054 -0.000029637 -0.000024199 -0.000029634 0.000024476 -0.000018813 0.000004540 0.000005005 -0.000026099 -0.000003539 0.000011123 -0.000030968 0.000008678 -0.000002712 0.000024992 0.000006262 -0.000015513 0.000026646 0.000013480 0.000000372 0.000026150 0.000000670 -0.000003314 0.000009174 -0.000007060 0.000018408 -0.000028355 -0.000002983 0.000004850 0.000001493 0.000001357 -0.000019601 -0.000007152 -0.000007369 0.000016465 -0.000016858 0.000000294 -0.000003248 0.000003100 0.000002654 -0.000021184 -0.000016307 0.000000783 -0.000010688 0.000019421 -0.000000497 0.000008687 0.000007391 -0.000003628 -0.000004563 -0.000000692 -0.000006791 0.000009810 -0.000001730 0.000005607 -0.000015588 -0.000002123 -0.000000259 -0.000012588 0.000006995 0.000000801 0.000018240 388.28979999999973 AuxInfo=1/0/N:30,28,31,29,24,22,26,25,27,23,20,17,19,16,21,18,10,8,9,6,13,12,11,7,15,14,5,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,29.1,30.1,31.1/rA:45O1O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;;s6;s6;;s9;s9;s8;s10;s1s7s12;s2s11s13;s7;s6;s4s16;s11;s9;s5s19;s8;s17s18;s10;s12;s13;s20s21;s22;s25s28;s24;s26s30;s16;s17;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000224101 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C26H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 388.28979999999973 0 1 AuxInfo=1/0/N:30,28,31,29,24,22,26,25,27,23,20,17,19,16,21,18,10,8,9,6,13,12,11,7,15,14,5,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,29.1,30.1,31.1/rA:45O1O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;;s6;s6;;s9;s9;s8;s10;s1s7s12;s2s11s13;s7;s6;s4s16;s11;s9;s5s19;s8;s17s18;s10;s12;s13;s20s21;s22;s25s28;s24;s26s30;s16;s17;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19444.inp" -scrdir="/scratch/" chk=000224101-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 000224101 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000524 0.000093 0.018963 0.006787 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.845099e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2492.2225294899 338 800 338 104 104 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 45 45 45 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 0 388.28979999999973 AuxInfo=1/0/N:30,28,31,29,24,22,26,25,27,23,20,17,19,16,21,18,10,8,9,6,13,12,11,7,15,14,5,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,29.1,30.1,31.1/rA:45O1O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;;s6;s6;;s9;s9;s8;s10;s1s7s12;s2s11s13;s7;s6;s4s16;s11;s9;s5s19;s8;s17s18;s10;s12;s13;s20s21;s22;s25s28;s24;s26s30;s16;s17;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.136993 0.000000 6.830605 5.033928 0.000000 5.603886 5.799520 1.321866 0.000000 5.457112 5.681711 2.373786 1.325805 0.000000 3.610206 9.987034 4.991067 4.274954 5.017094 0.000000 2.483921 9.559248 4.789006 3.764955 4.157661 1.429608 0.000000 3.609635 11.470930 6.475869 5.737493 6.391397 1.485568 2.365466 0.000000 9.195843 3.607647 5.258543 5.160291 4.239724 9.254177 8.354221 10.627705 0.000000 10.652669 3.608085 6.521055 6.565532 5.708049 10.714212 9.834816 12.099315 1.483178 0.000000 9.129988 2.486639 4.180060 4.383467 3.780993 8.636779 7.920169 10.074205 1.428622 2.367096 0.000000 2.483817 11.942724 7.094806 6.143638 6.521101 2.365052 2.391114 1.428564 10.665559 12.148736 10.296725 0.000000 11.403259 2.481760 6.438443 6.767119 6.153113 11.028957 10.304821 12.468435 2.362508 1.428757 2.394280 12.674214 0.000000 1.260792 10.863905 6.236564 5.127248 5.281269 2.391098 1.508091 2.389363 9.316352 10.796601 9.055489 1.504675 11.404186 0.000000 10.583484 1.260461 5.073842 5.567423 5.167753 9.839553 9.240608 11.304890 2.387635 2.389200 1.509299 11.630167 1.505781 10.444856 0.000000 3.151313 8.248407 3.686712 2.512602 2.762232 2.475127 1.397850 3.703050 6.958864 8.438605 6.533142 3.763810 8.913412 2.622050 7.875036 0.000000 4.880562 9.172222 4.144405 3.774499 4.814281 1.405952 2.453867 2.638553 8.930081 10.339717 8.122484 3.747068 10.478447 3.722753 9.182691 2.874106 0.000000 4.543869 7.237025 2.386488 1.470234 2.362313 2.805746 2.402918 4.267753 6.528190 7.965510 5.837487 4.734799 8.227102 3.858101 7.037467 1.419118 2.452855 0.000000 8.021518 3.145745 2.813333 3.002905 2.570906 7.272201 6.624851 8.723046 2.484089 3.708633 1.398383 9.013480 3.765290 7.833540 2.617651 5.257402 6.725851 4.467130 0.000000 8.109995 4.880908 5.300547 4.849612 3.686552 8.619665 7.569172 9.908845 1.409080 2.638710 2.452626 9.785089 3.747675 8.369403 3.721788 6.206009 8.500813 6.048657 2.886147 0.000000 6.708060 4.560974 2.865358 2.384950 1.410283 6.412876 5.563831 7.799406 2.843240 4.302605 2.426776 7.916914 4.765472 6.640493 3.879773 4.166592 6.116727 3.692494 1.438744 2.487683 0.000000 4.882451 12.487292 7.453978 6.875344 7.651679 2.635387 3.746516 1.406006 11.889487 13.349266 11.253586 2.456498 13.641701 3.722241 12.417848 5.037601 3.350126 5.416246 9.878247 11.232509 9.048238 0.000000 5.252626 7.758647 2.728684 2.464217 3.638546 2.430186 2.801933 3.872149 7.614317 8.996738 6.743949 4.740656 9.084274 4.292216 7.772837 2.476285 1.415884 1.414359 5.345571 7.291560 4.846537 4.741602 0.000000 11.449527 4.880935 7.854400 7.793621 6.825150 11.839095 10.868791 13.181247 2.634917 1.406751 3.748789 13.122195 2.456678 11.717669 3.722826 9.485991 11.559953 9.145873 5.045222 3.351292 5.453414 14.470935 10.249181 0.000000 3.163821 13.329918 8.497707 7.533708 7.853152 3.704569 3.770697 2.472282 11.939652 13.420985 11.634108 1.402975 13.999644 2.627930 12.990240 5.115221 5.039496 6.134936 10.372619 10.994719 9.234670 2.870576 6.115741 14.344147 0.000000 12.803748 3.160350 7.698352 8.115302 7.546715 12.387030 11.692985 13.835787 3.701618 2.472419 3.773206 14.066929 1.402329 12.804534 2.628778 10.304280 11.788626 9.581725 5.114854 5.039720 6.164575 14.988854 10.383954 2.870657 15.396935 0.000000 6.791966 5.241146 4.276365 3.605315 2.355539 7.219582 6.160649 8.500432 2.421581 3.861441 2.786828 8.388638 4.729014 6.987610 4.278116 4.797859 7.151025 4.700065 2.478195 1.408811 1.433954 9.827306 5.993220 4.734069 9.615313 6.103788 0.000000 5.249354 13.829408 8.804394 8.144671 8.818283 3.869893 4.738700 2.427943 13.052627 14.525720 12.497068 2.798986 14.890898 4.286343 13.709168 6.110997 4.744746 6.674953 11.139396 12.307488 10.226845 1.420496 6.115131 15.596747 2.460554 16.253989 10.898795 0.000000 4.558878 14.217033 9.264192 8.432350 8.910515 4.286108 4.754125 2.823554 13.080216 14.563251 12.672844 2.421584 15.058854 3.871978 13.973363 6.148362 5.437079 6.980418 11.364015 12.206113 10.313901 2.471945 6.695141 15.543765 1.418901 16.446002 10.810209 1.416752 0.000000 12.854188 5.246951 8.920049 8.993804 8.107655 13.122792 12.201685 14.491683 3.868619 2.428602 4.741210 14.482230 2.798884 13.094007 4.287168 10.810880 12.768135 10.387956 6.116414 4.745709 6.711091 15.758094 11.424288 1.420369 15.721853 2.460797 6.106744 16.914450 16.902685 0.000000 13.474748 4.555988 8.858282 9.138675 8.422832 13.375318 12.577290 14.794893 4.284109 2.824213 4.757032 14.918502 2.421429 13.591982 3.873183 11.179639 12.876253 10.585485 6.150836 5.437922 7.013933 16.000410 11.489619 2.471986 16.210769 1.419325 6.685008 17.222234 17.323904 1.416811 0.000000 3.009652 8.127359 4.058525 2.750917 2.448272 3.472880 2.183429 4.546396 6.381237 7.861942 6.165868 4.316009 8.488503 2.935246 7.595422 1.091652 3.965709 2.189322 5.016348 5.469864 3.739567 5.929602 3.463916 8.806750 5.559286 9.890542 4.072829 6.886148 6.737517 10.171861 10.657231 0.000000 5.792556 9.712282 4.771155 4.639769 5.775746 2.186577 3.457517 2.970433 9.789084 11.163080 8.887484 4.295726 11.199481 4.577137 9.844189 3.968636 1.094623 3.441497 7.490913 9.450595 7.019471 3.206947 2.176206 12.423986 5.441634 12.469490 8.128749 4.622053 5.563323 13.588794 13.614688 5.060186 0.000000 8.267332 2.981690 2.163101 2.819465 2.893826 7.022528 6.582912 8.503239 3.471476 4.536608 2.173400 8.963050 4.297426 7.913691 2.910793 5.292083 6.286645 4.256861 1.089747 3.975835 2.209160 9.558407 4.872728 5.922163 10.352741 5.536533 3.474963 10.879356 11.237273 6.873285 6.718651 5.275677 6.933549 0.000000 8.390252 5.793692 6.327783 5.768804 4.528510 9.302607 8.155135 10.518159 2.190413 2.972503 3.457451 10.261433 4.297989 8.799223 4.577602 6.842153 9.309549 6.863311 3.980802 1.094754 3.473524 11.876455 8.166639 3.210154 11.398464 5.443865 2.173496 12.878309 12.668355 4.625176 5.566295 5.992360 10.298097 5.070522 0.000000 5.793224 12.345041 7.335245 6.944926 7.871617 2.965330 4.293067 2.187325 12.068795 13.500868 11.316037 3.459835 13.679763 4.576030 12.386494 5.439514 3.204624 5.540671 9.921934 11.528596 9.231731 1.095290 4.614438 14.684685 3.965767 14.993189 10.140171 2.186130 3.460466 15.926006 16.072466 6.427851 2.709788 9.486812 12.248729 0.000000 6.334814 7.184386 2.327387 2.628784 3.942169 3.434109 3.893869 4.811842 7.538797 8.838263 6.506134 5.782890 8.755153 5.384903 7.361556 3.447196 2.196037 2.157791 5.130278 7.419689 4.932035 5.515299 1.092840 10.155377 7.138562 9.990320 6.225786 6.924324 7.625935 11.244167 11.176416 4.340544 2.530645 4.461283 8.377217 5.205868 0.000000 11.102518 5.792077 8.198836 7.962180 6.870359 11.825615 10.758464 13.106764 2.965972 2.187863 4.294806 12.929430 3.460077 11.483143 4.576403 9.405778 11.676136 9.229721 5.449206 3.205957 5.578244 14.436797 10.424764 1.095344 14.093296 3.965904 4.609534 15.496481 15.344553 2.186135 3.460590 8.629167 12.597125 6.425623 2.713130 14.730586 10.444265 0.000000 2.995291 13.780215 9.090956 8.029625 8.181573 4.534120 4.301972 3.462381 12.121790 13.591536 11.942386 2.171844 14.269770 2.916396 13.349167 5.535038 5.918718 6.704834 10.742641 11.082616 9.518635 3.965352 6.875477 14.429151 1.094878 15.671976 9.741020 3.460878 2.198831 15.828244 16.405897 5.781957 6.421330 10.826832 11.385264 5.060586 7.934456 14.097192 0.000000 13.432253 2.990968 7.899937 8.477894 8.062680 12.744500 12.156383 14.214398 4.530780 3.462351 4.304066 14.545162 2.171113 13.343945 2.916972 10.787108 12.039037 9.946780 5.531702 5.918612 6.730560 15.307284 10.623812 3.965474 15.901514 1.094923 6.862632 16.612274 16.890278 3.461276 2.199407 10.468428 12.642063 5.754473 6.423244 15.235037 10.125497 5.060766 16.240040 0.000000 5.947484 6.325867 4.741443 3.803968 2.478544 6.850203 5.655064 8.020455 3.424179 4.798637 3.880627 7.745877 5.770720 6.289841 5.372354 4.376065 6.993287 4.604525 3.451648 2.182613 2.163681 9.390881 5.987949 5.503165 8.898972 7.125702 1.094508 10.366861 10.155610 6.911959 7.613368 3.481669 8.031497 4.359302 2.516837 9.811824 6.405511 5.194566 8.932517 7.921566 0.000000 6.338546 14.656771 9.622877 9.051684 9.795091 4.793980 5.772710 3.421334 14.034718 15.500966 13.426595 3.894533 15.816463 5.380745 14.596849 7.124364 5.495664 7.589459 12.054342 13.329962 11.198374 2.179001 6.901605 16.599139 3.447472 17.166338 11.921427 1.095613 2.174695 17.901817 18.168998 7.938257 5.185484 11.735173 13.926045 2.508704 7.619166 16.526627 4.361681 17.485471 11.419685 0.000000 5.313536 15.293583 10.353047 9.502094 9.938759 5.379825 5.793142 3.918466 14.077492 15.560436 13.711298 3.418931 16.091633 4.794085 15.029156 7.178718 6.526433 8.056819 12.415753 13.162442 11.335806 3.457123 7.790194 16.508960 2.183377 17.482978 11.776225 2.176822 1.095061 17.879783 18.335951 7.708303 6.614638 12.312520 13.580355 4.354412 8.717588 16.272672 2.538652 17.945912 11.078112 2.494554 0.000000 13.548872 6.336180 9.942566 9.951325 9.003138 14.017841 13.042114 15.358893 4.793187 3.422085 5.775214 15.281343 3.894521 13.863804 5.381652 11.661893 13.722957 11.317739 7.130659 5.496830 7.626395 16.649848 12.398707 2.178929 16.486881 3.447841 6.894543 17.772873 17.702604 1.095705 2.174768 10.965524 14.570233 7.926770 5.188800 16.857947 12.260290 2.508712 16.538479 4.362267 7.607304 18.777380 18.657665 0.000000 14.569742 5.310462 9.842517 10.178770 9.496773 14.429563 13.653600 15.857308 5.377853 3.919179 5.796140 16.000907 3.418810 14.681179 4.795445 12.256512 13.897242 11.633195 7.180490 6.527345 8.089921 17.049430 12.502129 3.457185 17.298150 2.183929 7.780116 18.283451 18.403215 2.176943 1.095113 11.747016 14.610245 7.687594 6.617728 17.098429 12.148292 4.354553 17.499356 2.539563 8.705080 19.221420 19.419163 2.494637 0.000000 C26H14N2O3 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 0 388.28979999999973 AuxInfo=1/0/N:30,28,31,29,24,22,26,25,27,23,20,17,19,16,21,18,10,8,9,6,13,12,11,7,15,14,5,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,29.1,30.1,31.1/rA:45O1O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;;s6;s6;;s9;s9;s8;s10;s1s7s12;s2s11s13;s7;s6;s4s16;s11;s9;s5s19;s8;s17s18;s10;s12;s13;s20s21;s22;s25s28;s24;s26s30;s16;s17;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6005276 0.0441153 0.0410964 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 120988 LenC2= 15877 LenP2D= 49174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 2.12D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 305 306 306 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1332.09080464250 -1331.40357243189 0.687232210607 -1330.08218835968 1.321384072210 -1332.09056166691 -2.008373307227 -1332.10933171437 -0.018770047462 -1332.48231004695 -0.372978332581 -1332.56696545346 -0.084655406509 -1332.57618663144 -0.009221177980 -1332.58246854347 -0.006281912031 -1332.58310322258 -0.000634679111 -1332.58314562765 -0.000042405068 -1332.58315924613 -0.000013618479 -1332.58307050823 0.000088737899 -1332.58311290731 -0.000042399079 -1332.58304345402 0.000069453286 -1332.58311128022 -0.000067826201 -1332.58311683078 -0.000005550552 -1332.58311735320 -0.000000522423 -1332.58311735525 -0.000000002050 -1332.58311735539 -0.000000000143 -1332.58311735539 0.000000000002 -1332.58311735538 0.000000000008 -1332.58311736 22 1.326178608203e+03 -8.087598492802e+03 2.936614237754e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 365980 IEndB= 365980 NGot= 402653184 MDV= 402418427 LenX= 402418427 LenY= 402303742 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652392 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= 560000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.43D-14 1.00D-09 XBig12= 3.55D+03 4.28D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.43D-14 1.00D-09 XBig12= 5.87D+02 3.60D+00. 135 vectors produced by pass 2 Test12= 2.43D-14 1.00D-09 XBig12= 2.91D+00 1.25D-01. 135 vectors produced by pass 3 Test12= 2.43D-14 1.00D-09 XBig12= 1.92D-03 2.88D-03. 127 vectors produced by pass 4 Test12= 2.43D-14 1.00D-09 XBig12= 5.39D-07 6.44D-05. 34 vectors produced by pass 5 Test12= 2.43D-14 1.00D-09 XBig12= 6.26D-11 6.11D-07. 2 vectors produced by pass 6 Test12= 2.43D-14 1.00D-09 XBig12= 9.84D-15 7.10D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 703 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 429.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 852.146 32.010 326.385 0.014 -0.026 108.937 1483.395 163.694 954.392 0.053 -0.043 167.614 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8232.500S Sat Dec 2 19:11:31 2017 -18.77793 -18.77302 -18.76630 -14.17360 -14.05085 -10.00356 -9.99659 -9.97601 -9.96545 -9.94689 -9.94290 -9.94023 -9.93899 -9.93871 -9.93765 -9.93763 -9.93548 -9.93521 -9.93412 -9.93302 -9.93201 -9.93120 -9.93113 -9.93086 -9.93041 -9.92931 -9.92795 -9.92661 -9.92656 -9.92591 -9.92567 -1.05482 -0.96372 -0.95707 -0.88974 -0.83634 -0.82749 -0.80684 -0.79136 -0.76638 -0.74665 -0.72419 -0.71187 -0.70262 -0.70118 -0.69533 -0.67712 -0.63775 -0.62715 -0.62002 -0.59904 -0.57055 -0.55753 -0.55141 -0.54847 -0.53864 -0.52344 -0.51022 -0.49818 -0.47825 -0.47258 -0.46413 -0.44892 -0.44647 -0.44592 -0.43428 -0.42803 -0.42137 -0.41463 -0.41395 -0.41160 -0.40566 -0.40361 -0.40032 -0.40025 -0.39531 -0.39435 -0.38088 -0.37327 -0.36389 -0.36207 -0.34975 -0.34387 -0.34067 -0.33770 -0.33761 -0.33497 -0.33096 -0.32358 -0.32204 -0.31770 -0.29589 -0.28087 -0.26782 -0.25886 -0.25262 -0.25060 -0.24777 -0.24611 -0.22796 -0.22603 -0.21846 -0.21132 -0.20398 -0.13802 -0.12859 -0.11817 -0.08155 -0.06537 -0.05455 -0.04817 -0.02230 -0.01122 -0.00113 0.01031 0.06426 0.07941 0.08395 0.08755 0.09159 0.09207 0.09811 0.10741 0.11079 0.11223 0.11438 0.11489 0.11689 0.11973 0.12306 0.12725 0.13571 0.14216 0.15155 0.15763 0.16051 0.16265 0.17012 0.17616 0.18040 0.18526 0.18715 0.19197 0.20605 0.20834 0.21268 0.21682 0.22624 0.23596 0.23683 0.24285 0.24340 0.25373 0.25665 0.26113 0.26367 0.26469 0.26956 0.27188 0.27667 0.27922 0.28214 0.28512 0.28677 0.29048 0.29720 0.30053 0.30067 0.30670 0.31106 0.31260 0.31687 0.32281 0.32692 0.33440 0.33828 0.34286 0.34353 0.34924 0.35294 0.35528 0.35633 0.35833 0.35908 0.36282 0.36583 0.36741 0.36873 0.37207 0.37357 0.37500 0.38127 0.38141 0.38217 0.38772 0.39424 0.39440 0.40510 0.40723 0.41255 0.41665 0.42284 0.42453 0.43063 0.43629 0.44132 0.44816 0.45157 0.45582 0.45602 0.46462 0.46536 0.46995 0.50272 0.50324 0.50630 0.50882 0.51319 0.51920 0.52241 0.52653 0.53000 0.53383 0.54496 0.56104 0.57492 0.57914 0.58590 0.58863 0.59263 0.60042 0.60312 0.60872 0.62380 0.62632 0.62933 0.63981 0.64820 0.65314 0.66039 0.67773 0.68303 0.68689 0.71745 0.73615 0.73872 0.76731 0.77262 0.77856 0.78007 0.78668 0.79582 0.80246 0.81000 0.82584 0.83086 0.84152 0.86919 0.88659 0.89648 0.91607 0.92298 0.92599 0.93210 0.93996 0.94800 0.96866 0.97100 0.97587 0.98201 0.98715 0.99392 1.00551 1.01012 1.03728 1.04512 1.04746 1.06186 1.09984 1.11891 1.12156 1.12999 1.14115 1.14907 1.16360 1.16475 1.16551 1.18289 1.19477 1.20910 1.21141 1.22899 1.24487 1.24663 1.27181 1.29900 1.35349 1.39724 1.41207 1.42946 1.43781 1.45703 1.47186 1.54028 1.69206 1.70295 1.74780 22.22083 22.22899 22.42678 22.43572 22.49144 22.49843 22.55440 22.56084 22.57169 22.58002 22.59145 22.59515 22.60767 22.61248 22.65280 22.66054 22.68502 22.68976 22.70708 22.71472 22.71893 22.72836 22.76619 22.77269 22.78932 22.79532 31.39228 31.56117 41.53680 41.54631 41.55393 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 O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.147482 -0.145634 -0.278831 -0.105358 -0.074487 0.288081 0.256036 0.281228 0.295045 0.281155 0.241971 0.219751 0.217890 -0.301863 -0.305105 -0.527028 -0.378179 0.409070 -0.499521 -0.380518 0.190087 -0.390777 -0.402053 -0.393564 -0.410625 -0.411224 -0.381791 -0.214935 -0.228274 -0.216426 -0.229209 0.325908 0.253101 0.350254 0.249688 0.249756 0.298365 0.248574 0.281886 0.281305 0.258763 0.234646 0.239206 0.233186 0.237934 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C -0.147482 -0.145634 -0.278831 -0.105358 -0.074487 0.288081 0.256036 0.281228 0.295045 0.281155 0.241971 0.219751 0.217890 -0.301863 -0.305105 -0.201121 -0.125078 0.409070 -0.149268 -0.130830 0.190087 -0.141021 -0.103688 -0.144990 -0.128738 -0.129919 -0.123028 0.019711 0.010932 0.016760 0.008725 0.00000 -7.69424770e-01 6.23132896e-01 1.12960020e-02 8.52146165e+02 3.20099316e+01 3.26385487e+02 1.43082341e-02 -2.55307579e-02 1.08936597e+02 -1.8124 -0.8412 -0.0008 0.0007 0.0016 4.9083 16.8113 20.7758 38.1269 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6697 20.6511 38.1263 44.9551 67.7741 104.3087 105.1919 130.1670 139.0261 145.1585 153.4014 155.9449 173.1389 189.8400 238.7932 258.1302 271.0650 316.0015 320.6333 340.2040 369.4956 374.5962 404.8851 407.3620 439.0404 441.5425 442.2491 459.7170 493.7943 495.4029 514.9281 523.0525 556.3698 561.8660 578.0414 592.6259 592.9258 637.5999 640.8408 648.0597 659.2974 693.1702 696.3697 720.2461 721.9010 732.4695 755.6153 756.1947 781.7654 788.4064 789.6697 833.7444 837.4442 839.0418 853.0336 858.5766 866.4075 902.0405 904.2263 940.1418 956.4378 961.1184 963.4012 973.4163 974.8638 983.1089 992.3832 994.6420 996.6293 999.3729 1000.4247 1025.8623 1027.8172 1049.3528 1070.2531 1082.5552 1094.9766 1116.0704 1137.7711 1147.5897 1168.9027 1170.4502 1180.1046 1189.8833 1199.2350 1214.7415 1222.8459 1237.7149 1268.6082 1276.2937 1293.7940 1293.9797 1338.6154 1374.8317 1379.2704 1389.5065 1399.9907 1438.5227 1442.4622 1446.3271 1448.2922 1454.0829 1456.1910 1476.5780 1482.7974 1575.4493 1594.3054 1596.9756 1599.1362 1600.0984 1601.9069 1614.1754 1618.9679 1638.1547 1638.7010 3130.9564 3132.8490 3142.0307 3143.9940 3144.1913 3149.4621 3153.7665 3155.1204 3168.6378 3169.3215 3169.6589 3185.7074 3193.0373 3212.3770 6.8832 6.3818 6.9257 7.1166 9.0765 8.4059 6.2354 4.2918 4.5358 6.5424 6.6630 5.7898 5.7407 6.2012 6.4575 10.4686 8.5773 5.3363 6.7052 7.7474 4.7204 8.4385 3.2965 3.5221 3.1369 3.1302 7.0239 4.8125 7.3726 4.5750 5.7465 6.4397 3.6011 8.7048 6.9244 3.3856 7.8917 6.8328 7.2244 6.6582 7.6601 4.0783 4.2382 6.0348 5.9430 7.3071 1.4657 1.4546 7.1609 2.8097 2.9306 7.2983 3.0578 3.0725 9.6668 1.5135 1.4995 1.5320 1.5409 5.7248 4.2291 1.4688 1.4552 1.5432 1.5497 1.3958 1.3832 5.8148 5.4162 1.3642 1.3648 2.1302 2.0563 1.9965 2.8140 2.3569 1.8952 1.9556 1.4851 2.2139 1.2774 1.1836 1.8670 2.3834 2.6580 4.0598 2.1753 3.4989 1.6014 1.6162 1.7127 1.7099 7.3668 6.2706 7.7231 3.8592 3.3925 2.5474 2.4564 2.9563 3.7389 3.2675 3.0361 5.0129 5.4142 7.3602 8.1944 8.0146 7.7969 6.9986 7.4257 7.6492 7.7793 11.1686 10.8307 1.0863 1.0863 1.0895 1.0901 1.0898 1.0910 1.0949 1.0949 1.0993 1.0970 1.1004 1.0939 1.0931 1.0928 0.0011 0.0016 0.0059 0.0085 0.0246 0.0539 0.0407 0.0428 0.0517 0.0812 0.0924 0.0830 0.1014 0.1317 0.2169 0.4110 0.3713 0.3140 0.4061 0.5283 0.3797 0.6977 0.3184 0.3444 0.3563 0.3596 0.8094 0.5992 1.0592 0.6615 0.8977 1.0380 0.6568 1.6191 1.3632 0.7006 1.6346 1.6366 1.7480 1.6475 1.9618 1.1545 1.2109 1.8445 1.8248 2.3098 0.4931 0.4901 2.5785 1.0290 1.0767 2.9891 1.2635 1.2744 4.1444 0.6573 0.6632 0.7344 0.7423 2.9813 2.2793 0.7994 0.7958 0.8616 0.8678 0.7948 0.8026 3.3894 3.1696 0.8027 0.8048 1.3208 1.2799 1.2953 1.8991 1.6274 1.3388 1.4352 1.1327 1.7179 1.0283 0.9553 1.5319 1.9882 2.2523 3.5296 1.9165 3.1581 1.5185 1.5512 1.6892 1.6869 7.7775 6.9833 8.6565 4.3901 3.9176 3.1058 3.0113 3.6436 4.6207 4.0705 3.7931 6.4395 7.0137 10.7634 12.2719 12.0428 11.7475 10.5574 11.2269 11.7426 12.0134 17.6588 17.1359 6.2739 6.2816 6.3374 6.3487 6.3477 6.3763 6.4162 6.4218 6.5030 6.4921 6.5135 6.5411 6.5661 6.6442 0.1178 4.6083 0.9337 0.0111 0.0581 0.0678 2.9999 0.8099 0.0463 0.5011 0.4841 0.3201 0.3179 0.0285 3.7017 13.0974 0.7078 0.1105 2.4319 1.0685 7.1756 26.1557 0.2210 0.8150 0.0156 0.1306 0.6564 0.5516 2.0126 13.2315 0.0478 2.9322 0.0008 0.9084 4.0674 11.2302 1.3000 0.1879 14.2531 6.1227 6.0865 0.0395 1.2939 3.1409 0.9806 0.9168 56.4544 115.7053 9.2818 13.1464 28.6133 36.6492 1.1193 2.1527 8.3121 20.6867 34.3224 0.0042 0.0220 18.8720 16.3865 0.9355 13.0029 5.5948 28.4807 0.0002 0.8404 2.0164 12.5843 0.3514 0.3117 0.0532 0.4405 13.5736 24.6862 1.0952 144.9334 13.1675 38.0741 8.0749 47.4429 3.1906 99.2619 11.2544 7.5639 23.6014 12.4344 11.2671 9.9364 26.2369 0.1892 11.2044 25.0246 9.7547 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