Gaussian 09 GINC-KIMIK2062 CBGUSER 000125884 EM64L-G09RevD.01 1-Jul-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 234.18799999999987 0 1 AuxInfo=1/0/N:18,19,9,14,15,16,12,17,6,5,10,11,4,7,8,3,13,2,1/E:(1,2)(4,5)(11,12)/CRV:6.3,7.3,8.3,14.3,15.3,17.3/rA:46ONCCCCC3C3CCCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s5;s4;s6s7;s4;s2;s2;s7;s1s8;s10;s11;s12;s13s16;s14;s15;s3;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s11;s11;s12;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7679.inp" -scrdir="/scratch/" chk=000125884.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 000125884 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 15 16 16 17 18 18 18 19 19 19 13 46 3 10 11 4 5 20 7 9 21 6 22 23 8 24 25 8 12 13 26 27 28 14 29 30 15 31 32 16 33 17 18 34 35 19 36 37 17 38 39 40 41 42 43 44 45 1.3653 0.9693 1.4621 1.4621 1.4622 1.5485 1.5305 1.098 1.5211 1.5385 1.0971 1.5281 1.0971 1.0929 1.508 1.0968 1.0979 1.4077 1.406 1.4044 1.0934 1.0962 1.0955 1.5266 1.0944 1.0947 1.5266 1.0959 1.0943 1.3943 1.0876 1.3942 1.5209 1.0937 1.0932 1.5208 1.0931 1.0967 1.3907 1.086 1.0865 1.0948 1.0948 1.0947 1.0949 1.0949 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 3 3 10 2 2 2 4 4 5 3 3 3 7 7 9 3 3 3 6 6 22 5 5 5 8 8 24 4 4 8 6 6 7 4 4 4 26 26 27 2 2 2 14 14 29 2 2 2 15 15 31 7 7 16 1 1 8 10 10 10 18 18 34 11 11 11 19 19 36 12 12 17 13 13 16 14 14 14 40 40 41 15 15 15 43 43 44 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 46 10 11 11 4 5 20 5 20 20 7 9 21 9 21 21 6 22 23 22 23 23 8 24 25 24 25 25 8 12 12 7 13 13 26 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 16 33 33 8 17 17 18 34 35 34 35 35 19 36 37 36 37 37 17 38 38 16 39 39 40 41 42 41 42 42 43 44 45 44 45 45 111.2215 110.4198 110.4156 110.4988 111.9071 110.1648 110.9737 110.8561 108.1758 104.5012 111.0013 113.7589 108.9486 109.1325 105.2212 108.3959 110.5001 110.6384 114.212 109.8764 104.6918 106.6778 114.3817 107.1126 108.7077 110.3143 108.0399 108.117 121.6227 119.2037 119.1568 122.113 118.4445 119.3616 112.6793 110.7878 111.7149 106.7197 107.8229 106.8061 110.3133 112.2516 112.1313 111.3106 109.6341 100.8762 110.3045 114.139 110.3178 111.6024 103.5058 106.3646 120.8422 120.2402 118.9172 120.8719 118.3188 120.8071 111.3571 112.6228 112.8342 106.1852 105.6098 107.7611 111.3524 112.8631 110.6213 104.5205 109.4468 107.7936 119.9268 119.9959 120.0773 119.9035 120.4194 119.6761 111.0083 110.9879 110.3952 108.3111 108.0211 108.0053 111.0146 111.0785 110.3315 108.2981 107.9555 108.0484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 46 10 10 10 11 11 11 3 3 3 11 11 11 3 3 3 10 10 10 2 2 2 5 5 5 20 20 20 2 2 2 4 4 4 20 20 20 3 3 9 9 21 21 3 3 3 7 7 7 21 21 21 3 3 3 22 22 22 23 23 23 5 5 24 24 25 25 4 4 12 12 4 4 8 8 6 6 7 7 2 2 2 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 7 7 33 33 1 1 8 8 10 10 10 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 12 12 38 38 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 13 13 3 3 3 3 3 3 10 10 10 10 10 10 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 8 17 4 5 20 4 5 20 14 29 30 14 29 30 15 31 32 15 31 32 7 9 21 7 9 21 7 9 21 6 22 23 6 22 23 6 22 23 8 12 8 12 8 12 26 27 28 26 27 28 26 27 28 8 24 25 8 24 25 8 24 25 7 13 7 13 7 13 6 13 6 13 16 33 16 33 1 17 1 17 18 34 35 18 34 35 18 34 35 19 36 37 19 36 37 19 36 37 17 38 17 38 16 39 16 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 13 39 13 39 -14.3593 165.1041 -56.186 -179.9979 64.7595 -178.6848 57.5033 -57.7393 -61.412 173.8266 61.0908 61.038 -63.7234 -176.4591 178.5885 52.0057 -67.6747 56.1361 -70.4468 169.8728 -174.5993 -51.0558 69.9878 -51.1765 72.3671 -166.5894 62.8471 -173.6093 -52.5658 -173.4968 64.5861 -55.786 62.084 -59.8332 179.7947 -54.2324 -176.1496 63.4783 22.8213 -158.6831 -103.3333 75.1624 140.5265 -40.9778 56.1079 175.5898 -65.4585 -179.3383 -59.8564 59.0953 -65.244 54.2378 173.1895 -42.406 -164.9783 78.421 79.9588 -42.6135 -159.2142 -165.8191 71.6086 -44.9921 14.2507 -169.0431 135.0662 -48.2276 -106.9453 69.7609 -4.4721 178.8509 177.0315 0.3546 -178.5681 1.2158 -0.0349 179.749 2.0925 -177.3576 178.8915 -0.5585 -179.1159 -59.9594 62.3199 -53.8181 65.3385 -172.3823 56.9269 176.0834 -61.6373 -179.118 -61.9242 58.9408 -51.1297 66.0641 -173.0709 62.8718 -179.9345 -59.0695 -0.0913 179.9427 -179.878 0.156 -179.0288 0.6052 0.435 -179.931 -60.2118 60.3046 -179.9701 176.8615 -62.6222 57.1032 62.6004 -176.8832 -57.1579 -60.4087 60.1564 179.9526 177.4382 -61.9966 57.7995 62.2106 -177.2243 -57.4281 -0.107 -179.7437 179.859 0.2223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 273 276 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= 14196 NPrTT= 70605 LenC2= 12833 LenP2D= 40932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.22D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 273 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00268 0.00391 0.00411 0.00440 0.00495 0.00565 0.00769 0.00871 0.00938 0.01111 0.01181 0.01429 0.01569 0.02080 0.02090 0.02120 0.02174 0.02183 0.02194 0.02616 0.02972 0.03216 0.03714 0.03763 0.03780 0.04142 0.04203 0.04485 0.04613 0.04909 0.04941 0.05019 0.05446 0.05494 0.05522 0.05536 0.05576 0.05579 0.05586 0.05647 0.05740 0.05781 0.06079 0.06375 0.07861 0.08135 0.08159 0.08626 0.09575 0.09807 0.10258 0.11188 0.11904 0.12098 0.13040 0.13051 0.13401 0.15455 0.15937 0.15968 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16047 0.16149 0.16302 0.16490 0.18253 0.19676 0.21393 0.21929 0.22089 0.22320 0.23324 0.23635 0.24653 0.24932 0.25980 0.26439 0.27996 0.28530 0.28716 0.28938 0.29672 0.30080 0.30271 0.30495 0.31008 0.32136 0.32818 0.33565 0.33901 0.33944 0.34015 0.34053 0.34076 0.34105 0.34141 0.34199 0.34249 0.34259 0.34259 0.34262 0.34282 0.34295 0.34359 0.34408 0.34418 0.34517 0.34573 0.34602 0.34988 0.35172 0.35265 0.35393 0.36359 0.40231 0.41471 0.41582 0.43354 0.44225 0.45149 0.45814 0.46808 0.47081 0.49472 0.53509 RFO step: Lambda=-1.01829477D-07. 1 2 3 0.00120269 0.00000140 0.00000000 0.00000087 0.00000009 0.00000009 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 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 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 2.66735 1.86955 2.83417 2.81723 2.81718 2.95140 2.92627 2.12341 2.89442 2.93999 2.09358 2.92270 2.08849 2.08413 2.87857 2.10269 2.10138 2.68249 2.67982 2.69022 2.08509 2.08779 2.08700 2.93995 2.08868 2.08874 2.91896 2.12066 2.08649 2.66687 2.07258 2.66311 2.91826 2.09418 2.09320 2.91920 2.09182 2.09326 2.66549 2.07022 2.06718 2.09152 2.09135 2.08855 2.09050 2.09151 2.08818 1.93497 1.98585 1.98024 1.96955 1.94678 1.96558 1.92546 1.89187 1.86920 1.86039 1.94566 1.96925 1.88853 1.92340 1.85667 1.87506 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1.96970 1.94666 1.96536 1.92557 1.89191 1.86931 1.86049 1.94559 1.96914 1.88861 1.92348 1.85672 1.87505 1.93774 1.90367 1.94414 1.93216 1.87686 1.86817 1.98953 1.87935 1.89793 1.93464 1.90139 1.85603 2.11987 2.07644 2.08649 2.12463 2.08873 2.06907 1.93175 1.92444 1.94333 1.90806 1.88209 1.87258 2.04535 1.88040 1.89782 1.89453 1.89717 1.83757 1.99802 1.95543 1.88565 1.89814 1.86049 1.85854 2.11050 2.08017 2.09251 2.12583 2.02834 2.12898 1.94357 1.91640 1.92112 1.91178 1.90929 1.85978 1.94155 1.93557 1.89711 1.90049 1.91871 1.86905 2.09741 2.09796 2.08780 2.07386 2.07871 2.13058 1.93841 1.93894 1.94629 1.87719 1.87951 1.88055 1.93976 1.93990 1.94013 1.88007 1.88123 1.88004 0.06061 -3.09126 -0.92848 -3.06009 1.14680 3.07139 0.93978 -1.13651 -1.11617 3.02600 1.04284 1.17221 -0.96881 -2.95197 -3.11159 0.99986 -1.04198 0.88029 -1.29145 2.94989 -3.11077 -0.93557 1.13657 -0.93738 1.23782 -2.97323 1.06393 -3.04406 -0.97193 -3.00793 1.14154 -0.91673 1.11302 -1.02069 -3.07896 -0.89405 -3.02777 1.19715 0.43781 -2.73377 -1.76276 1.34884 2.49298 -0.67860 0.88179 2.99521 -1.21147 3.06902 -1.10074 0.97576 -1.19823 0.91520 2.99170 -0.74704 -2.90103 1.37789 1.37003 -0.78395 -2.78822 -2.87790 1.25131 -0.75296 0.22376 -2.96015 2.34746 -0.83645 -1.89926 1.20002 -0.07211 3.11134 3.09965 -0.00009 -3.10490 0.03922 0.00729 -3.13178 0.02066 -3.11007 3.12128 -0.00945 -3.09477 -0.97426 1.06783 -0.96104 1.15948 -3.08162 1.02908 -3.13359 -1.09150 2.93486 -1.23037 0.81989 -1.14648 0.97147 3.02173 0.85110 2.96905 -1.26387 -0.00517 -3.14103 3.13388 -0.00198 -3.11971 0.01294 0.01159 -3.13895 -1.03884 1.04977 -3.13529 3.12115 -1.07343 1.02470 1.08862 -3.10597 -1.00783 -1.08419 1.00960 3.10360 3.06068 -1.12872 0.96528 1.01810 3.11189 -1.07730 -0.00417 -3.13653 3.13173 -0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000013 0.006662 0.001203 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.016148e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 15 16 16 17 18 18 18 19 19 19 13 46 3 10 11 4 5 20 7 9 21 6 22 23 8 24 25 8 12 13 26 27 28 14 29 30 15 31 32 16 33 17 18 34 35 19 36 37 17 38 39 40 41 42 43 44 45 1.4115 0.9893 1.4998 1.4908 1.4908 1.5618 1.5485 1.1237 1.5317 1.5558 1.1079 1.5466 1.1052 1.1029 1.5233 1.1127 1.112 1.4195 1.4181 1.4236 1.1034 1.1048 1.1044 1.5558 1.1053 1.1053 1.5446 1.1222 1.1041 1.4112 1.0968 1.4093 1.5443 1.1082 1.1077 1.5448 1.1069 1.1077 1.4105 1.0955 1.0939 1.1068 1.1067 1.1052 1.1062 1.1068 1.105 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 3 3 10 2 2 2 4 4 5 3 3 3 7 7 9 3 3 3 6 6 22 5 5 5 8 8 24 4 4 8 6 6 7 4 4 4 26 26 27 2 2 2 14 14 29 2 2 2 15 15 31 7 7 16 1 1 8 10 10 10 18 18 34 11 11 11 19 19 36 12 12 17 13 13 16 14 14 14 40 40 41 15 15 15 43 43 44 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 46 10 11 11 4 5 20 5 20 20 7 9 21 9 21 21 6 22 23 22 23 23 8 24 25 24 25 25 8 12 12 7 13 13 26 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 16 33 33 8 17 17 18 34 35 34 35 35 19 36 37 36 37 37 17 38 38 16 39 39 40 41 42 41 42 42 43 44 45 44 45 45 110.8657 113.7808 113.4592 112.8472 111.5422 112.6196 110.3207 108.396 107.0973 106.5926 111.4782 112.8297 108.2048 110.203 106.3793 107.4329 111.0316 109.0739 111.3895 110.7071 107.5311 107.0331 113.9968 107.6834 108.7388 110.8428 108.9372 106.3457 121.4552 118.9756 119.5468 121.7358 119.6682 118.5528 110.6882 110.2637 111.3449 109.3172 107.8368 107.2875 117.1937 107.7378 108.7386 108.5447 108.7002 105.285 114.4879 112.0418 108.0344 108.7565 106.5934 106.4805 120.9209 119.1885 119.8905 121.7989 116.2204 121.9781 111.3521 109.8099 110.0774 109.5364 109.3896 106.556 111.2365 110.9124 108.6826 108.895 109.935 107.0906 120.1736 120.2015 119.6241 118.8239 119.1024 122.0716 111.0651 111.0979 111.5074 107.5546 107.6873 107.7476 111.1447 111.1399 111.1657 107.7192 107.7883 107.7167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 46 46 10 10 10 11 11 11 3 3 3 11 11 11 3 3 3 10 10 10 2 2 2 5 5 5 20 20 20 2 2 2 4 4 4 20 20 20 3 3 9 9 21 21 3 3 3 7 7 7 21 21 21 3 3 3 22 22 22 23 23 23 5 5 24 24 25 25 4 4 12 12 4 4 8 8 6 6 7 7 2 2 2 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 7 7 33 33 1 1 8 8 10 10 10 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 12 12 38 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 13 13 3 3 3 3 3 3 10 10 10 10 10 10 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 8 17 4 5 20 4 5 20 14 29 30 14 29 30 15 31 32 15 31 32 7 9 21 7 9 21 7 9 21 6 22 23 6 22 23 6 22 23 8 12 8 12 8 12 26 27 28 26 27 28 26 27 28 8 24 25 8 24 25 8 24 25 7 13 7 13 7 13 6 13 6 13 16 33 16 33 1 17 1 17 18 34 35 18 34 35 18 34 35 19 36 37 19 36 37 19 36 37 17 38 17 38 16 39 16 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 13 39 13 3.324 -177.2414 -53.1758 -175.319 65.7215 175.9987 53.8554 -65.1041 -63.9003 173.4324 59.8055 67.2265 -55.4407 -169.0676 -178.1684 57.3877 -59.5931 50.5441 -73.8998 169.1194 -178.2624 -53.6305 65.0959 -53.7175 70.9144 -170.3592 60.9376 -174.4304 -55.704 -172.3464 65.3923 -52.5317 63.7512 -58.5101 -176.4341 -51.2343 -173.4956 68.5804 25.1059 -156.6252 -100.9855 77.2835 142.8537 -38.8773 50.5138 171.6013 -69.427 175.8396 -63.0728 55.8988 -68.6611 52.4264 171.398 -42.7706 -166.1864 78.9741 78.5371 -44.8787 -159.7183 -164.8591 71.7251 -43.1145 12.7962 -169.628 134.482 -47.9423 -108.8387 68.737 -4.1346 178.2635 177.6061 0.0043 -177.8865 2.2505 0.4162 -179.4468 1.1976 -178.2044 178.8504 -0.5517 -177.2468 -55.7497 61.2594 -54.9952 66.5019 -176.489 59.0279 -179.475 -62.4659 168.1099 -70.5298 46.9421 -65.7208 55.6395 173.1115 48.7235 170.0838 -72.4442 -0.3025 -179.9684 179.5596 -0.1063 -178.7664 0.7214 0.6671 -179.8451 -59.505 60.1677 -179.6193 178.8388 -61.4885 58.7245 62.3884 -177.9389 -57.7259 -62.2602 57.7012 177.6737 175.2079 -64.8306 55.1418 58.1713 178.1328 -61.8948 -0.2333 -179.7051 179.4345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.18799999999987 AuxInfo=1/0/N:18,19,9,14,15,16,12,17,6,5,10,11,4,7,8,3,13,2,1/E:(1,2)(4,5)(11,12)/CRV:6.3,7.3,8.3,14.3,15.3,17.3/rA:46ONCCCCC3C3CCCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s5;s4;s6s7;s4;s2;s2;s7;s1s8;s10;s11;s12;s13s16;s14;s15;s3;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s11;s11;s12;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.496318 0.000000 5.085958 1.462113 0.000000 4.966420 2.495037 1.548527 0.000000 4.331235 2.454215 1.530538 2.535368 0.000000 2.827785 3.799933 2.513115 3.008650 1.528090 0.000000 3.683266 3.828519 2.529813 1.521082 2.911635 2.552023 0.000000 2.409140 4.299384 2.872601 2.557515 2.551799 1.508004 1.407742 0.000000 5.744898 2.964250 2.585440 1.538475 3.189052 3.875327 2.492906 3.462624 0.000000 7.410189 1.462050 2.401462 2.872788 3.758699 4.911974 4.309095 5.103515 3.365344 0.000000 6.996551 1.462198 2.401523 3.792187 2.841730 4.201089 4.930264 5.084286 4.346249 2.402682 0.000000 4.146162 4.995789 3.811898 2.525330 4.315081 3.827351 1.405956 2.426316 3.171183 5.192336 6.196674 0.000000 1.365262 5.699638 4.261874 3.836719 3.836683 2.502776 2.427513 1.404398 4.634414 6.456841 6.433994 2.781342 0.000000 7.459860 2.453095 2.882782 3.477489 4.278191 5.150125 4.620182 5.319055 4.441366 1.526578 2.880408 5.419508 6.559811 0.000000 8.497856 2.453100 3.756316 4.947365 4.256560 5.685529 6.247983 6.533705 5.220686 2.830174 1.526598 7.440132 7.906490 3.441125 0.000000 3.643674 6.236493 4.940562 3.817068 5.173037 4.313032 2.435284 2.806795 4.420455 6.524815 7.337391 1.394254 2.410616 6.641041 8.662475 0.000000 2.369315 6.531506 5.121366 4.329303 4.981115 3.796218 2.808860 2.433461 5.024866 7.067018 7.439102 2.410942 1.394204 7.137301 8.866863 1.390690 0.000000 8.670033 3.803720 4.281186 4.531920 5.742420 6.545870 5.636490 6.517213 5.365564 2.516913 4.267940 6.153932 7.677539 1.520946 4.475890 7.373538 8.056999 0.000000 9.265847 3.803615 4.917874 6.265686 5.162367 6.491344 7.446988 7.537628 6.638031 4.233724 2.516751 8.701407 8.849974 4.508157 1.520814 9.850698 9.916947 5.472279 0.000000 4.988133 2.119587 1.098000 2.159697 2.095176 2.622704 2.772653 2.973902 3.506432 2.706438 2.650142 3.958518 4.232558 2.556188 4.062931 4.972313 5.084416 3.957876 5.043003 0.000000 5.669999 2.820894 2.169082 1.097108 3.465632 3.899547 2.096093 3.317398 2.153108 2.618896 4.137602 2.625017 4.464935 2.985020 5.152046 3.982918 4.731694 3.754376 6.504622 2.428850 0.000000 4.691457 2.755159 2.174848 2.783646 1.097127 2.163041 3.227425 2.970793 2.866407 4.101277 3.277611 4.548708 4.189010 4.933658 4.471345 5.415542 5.268332 6.343718 5.448481 3.027827 3.822740 0.000000 4.833195 2.739167 2.215645 3.517620 1.092925 2.092050 3.935849 3.422578 4.174105 4.112313 2.523251 5.340542 4.586102 4.500774 3.909785 6.143144 5.830584 6.018383 4.528423 2.501293 4.342924 1.756821 0.000000 2.638310 4.570488 3.428385 3.877668 2.127050 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7.459773 6.378126 5.591973 8.103615 7.696139 6.610746 8.354516 7.585361 4.452588 6.037400 3.821305 3.696770 9.859639 4.951201 6.444932 2.495058 2.554268 11.921207 12.136527 7.172450 5.865127 6.990705 1.786544 1.786165 0.000000 0.989323 6.297322 4.899021 5.022240 3.927665 2.416581 3.937267 2.530928 5.790778 7.382791 6.708845 4.682900 1.991443 7.677021 8.217516 4.413638 3.237767 9.050187 8.803328 4.811390 5.850197 4.335436 4.321688 2.029804 2.426838 6.647454 6.306201 5.316851 8.328801 7.431403 6.637686 6.246237 5.765431 7.856309 6.946141 8.850517 8.503021 5.371561 3.555865 9.118484 9.835179 9.446263 8.471193 8.721655 9.893622 0.000000 0.6186892 0.1951870 0.1655678 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= 235 235 235 236 236 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 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= 14196 NPrTT= 70605 LenC2= 12731 LenP2D= 40334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.59D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 235 235 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -792.413807064371 -792.559838049196 -0.146030984825 -792.849858929517 -0.290020880321 -792.848893771433 0.000965158084 -792.861788157797 -0.012894386364 -792.862295312070 -0.000507154273 -792.862323105506 -0.000027793436 -792.862328826408 -0.000005720902 -792.862613164117 -0.000284337709 -792.862616616022 -0.000003451905 -792.862615496198 0.000001119824 -792.862616990519 -0.000001494321 -792.862617016005 -0.000000025485 -792.862617016286 -0.000000000281 -792.862617016405 -0.000000000119 -792.862617016409 -0.000000000005 -792.862617016 16 7.899542137243e+02 -4.881133920056e+03 1.779330611692e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200178 IEndB= 200178 NGot= 402653184 MDV= 402529427 LenX= 402529427 LenY= 402469450 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. -1.06054566e+00 1.19622934e-01 -3.80694663e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025790390 0.016318616 -0.008183048 0.002534950 0.002171799 0.009504610 0.010534890 0.010668299 0.012837561 0.006438965 0.005502935 -0.001623373 0.011948348 0.003413088 0.003098994 0.003128589 -0.003471205 0.004262682 -0.002301576 0.000278182 -0.000209609 -0.008885920 -0.000488204 0.001788796 -0.001149137 -0.002210971 0.004876112 -0.000703046 -0.009883795 -0.006124620 -0.018153838 0.008373853 0.024344612 -0.004788361 -0.006413372 0.002910163 -0.004981416 -0.018679258 0.004916469 -0.010210602 -0.022957691 -0.007444026 -0.011557799 0.001894186 -0.010007477 0.001681327 -0.007127475 0.002739045 0.017080078 0.002540147 -0.002876119 -0.002878788 -0.005796026 -0.002422024 -0.003568258 0.007324746 0.001263162 0.001452625 -0.004133807 -0.014041281 -0.004001820 -0.005608111 -0.001508731 -0.000851593 -0.001241715 0.006003104 -0.008703524 0.000414778 -0.001321388 0.004118735 0.008347210 0.001130245 -0.001618885 0.004189630 -0.009179029 -0.007707673 0.001311076 -0.000032735 0.005280757 -0.004260570 0.000379414 0.001167004 0.005424664 0.001602285 -0.007814892 0.004945888 -0.000861492 0.009900940 -0.001045855 0.001959088 -0.000078337 -0.001819747 -0.013527592 0.006162097 0.004866729 0.001405566 -0.004141599 -0.005091440 0.001739747 -0.001937909 0.008939703 -0.000852706 0.007925042 0.005453579 -0.000011050 0.001423507 -0.009468597 0.000895786 0.003595232 -0.001685587 0.005887556 0.004537808 -0.004433781 -0.000076738 0.004659770 0.004032345 -0.002368699 0.002969470 -0.006627436 0.003055620 -0.007176028 -0.002749005 0.002395931 -0.000991673 -0.003802260 -0.006642069 0.000657042 0.008257153 0.000042822 -0.000477778 0.000227132 -0.007351811 -0.006966492 0.000886342 0.001014357 -0.011340626 0.013213830 -0.003388110 0.025790390 0.007208085 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -792.887393968950 -792.887411475801 -0.000017506851 -792.887411277745 0.000000198055 -792.887411563991 -0.000000286245 -792.887411566075 -0.000000002084 -792.887411566775 -0.000000000701 -792.887411566866 -0.000000000090 -792.887411566847 0.000000000018 -792.887411567 8 7.886347377815e+02 -4.815608190569e+03 1.747407553472e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200178 IEndB= 200178 NGot= 402653184 MDV= 402529427 LenX= 402529427 LenY= 402469450 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 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 -18.784706 -13.982208 -9.956023 -9.924782 -9.912167 -9.911922 -9.909350 -9.907427 -9.906463 -9.903710 -9.898220 -9.895461 -9.892709 -9.892116 -9.889528 -9.889190 -9.884954 -9.884463 -9.874456 -0.961807 -0.830983 -0.778895 -0.733431 -0.707333 -0.699907 -0.690891 -0.661141 -0.651194 -0.617553 -0.611265 -0.577306 -0.561076 -0.543453 -0.535272 -0.533707 -0.502307 -0.483455 -0.471536 -0.436282 -0.431111 -0.427858 -0.417428 -0.408962 -0.394234 -0.392212 -0.384877 -0.379086 -0.367426 -0.362981 -0.359218 -0.349539 -0.341712 -0.338807 -0.327132 -0.324216 -0.322555 -0.321310 -0.317446 -0.314640 -0.307982 -0.304810 -0.298565 -0.291193 -0.287480 -0.286501 -0.278484 -0.272484 -0.269678 -0.260272 -0.208411 -0.186581 -0.155303 -0.026575 -0.019614 0.033738 0.068410 0.075567 0.084937 0.089483 0.092893 0.099630 0.105317 0.109105 0.116326 0.123058 0.124146 0.131299 0.137075 0.139505 0.143632 0.146528 0.153283 0.158073 0.158403 0.160512 0.165744 0.168777 0.171023 0.176035 0.177837 0.180278 0.184019 0.187919 0.190868 0.199915 0.204791 0.207680 0.213305 0.217317 0.219151 0.227773 0.232900 0.235677 0.239418 0.245344 0.249001 0.256427 0.268880 0.271139 0.277624 0.282052 0.290698 0.296572 0.301288 0.305903 0.321324 0.325640 0.328744 0.331366 0.338937 0.347674 0.349549 0.354029 0.364150 0.369753 0.372941 0.376031 0.387747 0.392537 0.397428 0.405728 0.412705 0.415777 0.417992 0.421071 0.437816 0.440475 0.444247 0.446724 0.459889 0.467002 0.477188 0.484041 0.486742 0.492810 0.515127 0.519160 0.528651 0.544270 0.559787 0.563606 0.580198 0.598078 0.604402 0.607970 0.628801 0.637429 0.651436 0.691611 0.707724 0.712968 0.740314 0.762119 0.773250 0.809872 0.813718 0.852993 0.862787 0.879012 0.892764 0.920388 0.932288 0.941118 0.956339 0.959993 0.965343 0.973585 0.987378 1.000222 1.016552 1.024549 1.029031 1.041091 1.047207 1.054147 1.067994 1.081674 1.090690 1.096105 1.109719 1.114977 1.126783 1.135950 1.146976 1.161772 1.172159 1.175364 1.190584 1.197219 1.204574 1.233795 1.237534 1.241964 1.275095 1.285510 1.303165 1.333221 1.343635 1.378362 1.421491 1.455454 1.479037 1.554333 1.683468 1.728552 22.341898 22.505891 22.541635 22.550291 22.579338 22.611033 22.618678 22.628386 22.640435 22.657170 22.667254 22.677136 22.687482 22.690607 22.725094 22.767314 22.811054 31.602385 41.528037 29.116925 22.048930 15.955651 15.959500 15.958322 15.957004 15.957933 15.953468 15.953972 15.956877 15.955804 15.956312 15.954403 15.958058 15.954267 15.958326 15.957554 15.957730 15.956351 2.570465 1.658744 1.503597 1.432054 1.380770 1.444949 1.439018 1.584343 1.660324 1.432392 1.432331 1.467137 1.450279 1.453264 1.438236 1.440215 1.379401 1.418204 1.336015 1.111374 1.163934 1.147513 1.022969 1.169485 1.222833 1.021828 1.084322 1.232538 1.171021 1.075330 1.074105 1.196435 1.238548 1.170161 1.297545 1.308259 1.230570 1.494958 1.311761 1.341140 1.482837 1.392376 1.228266 1.167604 1.101705 1.384570 1.266512 1.389984 1.475693 1.468347 1.211491 1.606159 1.706063 1.442718 1.579238 1.559124 1.051980 1.092706 1.285881 1.064382 1.261452 1.298375 1.288800 1.401746 1.080588 1.136367 1.243970 1.288824 1.206350 1.355048 1.137357 1.026203 1.107399 1.469838 1.267382 1.198648 1.083333 1.201100 1.361593 1.285964 1.233198 1.224868 1.040307 1.362200 1.276869 1.165059 1.362576 1.578051 1.365867 1.443935 1.405429 1.308351 1.477480 1.603709 1.495171 1.426082 1.719808 1.315059 1.385228 1.324073 1.392327 1.369645 1.415767 1.413636 1.445376 1.546108 1.563650 1.515760 1.500656 1.584232 1.571362 1.544525 1.523697 1.870708 1.955032 1.907742 1.925487 1.827098 1.520328 1.856860 1.796027 2.079817 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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 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.415584 -0.059916 0.031043 -0.278204 -0.559816 -0.624474 0.405603 0.086738 -0.765619 -0.442126 -0.349670 -0.479838 0.141880 -0.403895 -0.420388 -0.219475 -0.398905 -0.706345 -0.700584 0.201619 0.226567 0.242138 0.224263 0.230688 0.232910 0.247247 0.220903 0.228729 0.229795 0.234410 0.175779 0.207538 0.241584 0.227460 0.226503 0.209072 0.227280 0.229368 0.250366 0.209388 0.208796 0.219118 0.207958 0.208032 0.222192 0.369874 0.00000 -9.91192 -9.90935 -9.90743 -9.90646 -9.90371 -9.89822 -9.89546 -9.89271 -9.89212 -9.88953 -9.88919 -9.88495 -9.88446 -9.87446 -0.96181 -0.83098 -0.77889 -0.73343 -0.70733 -0.69991 -0.69089 -0.66114 -0.65119 -0.61755 -0.61127 -0.57731 -0.56108 -0.54345 -0.53527 -0.53371 -0.50231 -0.48346 -0.47154 -0.43628 -0.43111 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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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 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.433190 -0.127706 0.034945 -0.278340 -0.525797 -0.588292 0.397433 0.120841 -0.748973 -0.401582 -0.314425 -0.470216 0.127518 -0.378377 -0.402091 -0.221089 -0.387743 -0.685251 -0.698346 0.186230 0.224989 0.235152 0.213748 0.207951 0.237081 0.249316 0.215246 0.221176 0.219523 0.221330 0.164429 0.200985 0.236124 0.209907 0.209983 0.204481 0.214822 0.224543 0.249014 0.208851 0.207740 0.219533 0.210322 0.207733 0.220632 0.359838 0.00000 -1.07385275e+00 1.82139537e-01 -1.70601560e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7295 0.4630 -0.4336 2.8022 -125.2945 -108.6764 -121.8570 -2.7379 3.2651 -1.2661 -6.6852 9.9329 -3.2477 -2.7379 3.2651 -1.2661 -1.5902 17.5386 5.3762 32.4892 -31.6795 8.6783 9.2237 3.4879 4.7446 0.0796 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-0.000017440 -0.000001484 234.18799999999987 AuxInfo=1/0/N:18,19,9,14,15,16,12,17,6,5,10,11,4,7,8,3,13,2,1/E:(1,2)(4,5)(11,12)/CRV:6.3,7.3,8.3,14.3,15.3,17.3/rA:46ONCCCCC3C3CCCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s5;s4;s6s7;s4;s2;s2;s7;s1s8;s10;s11;s12;s13s16;s14;s15;s3;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s11;s11;s12;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000125884 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H27NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 0 1 AuxInfo=1/0/N:18,19,9,14,15,16,12,17,6,5,10,11,4,7,8,3,13,2,1/E:(1,2)(4,5)(11,12)/CRV:6.3,7.3,8.3,14.3,15.3,17.3/rA:46ONCCCCC3C3CCCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s5;s4;s6s7;s4;s2;s2;s7;s1s8;s10;s11;s12;s13s16;s14;s15;s3;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s11;s11;s12;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8567.inp" -scrdir="/scratch/" chk=000125884-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 000125884 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000294 0.000067 0.080825 0.025469 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.076031e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1486.6785002494 244 564 244 72 72 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 0 234.18799999999987 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6.625613 4.460380 2.549681 8.852925 9.010605 4.988764 1.544775 10.026718 10.105954 5.979941 0.000000 5.086698 2.163893 1.123659 2.175720 2.157378 2.678588 2.777564 2.998418 3.536103 2.827575 2.816904 3.954282 4.268005 2.889561 4.257492 4.987072 5.125657 4.346515 5.295503 0.000000 5.785341 2.803932 2.178939 1.107873 3.472689 3.947399 2.128471 3.365894 2.163462 2.642220 4.204185 2.649902 4.522895 3.088125 5.260833 4.031033 4.806119 3.932959 6.659880 2.448914 0.000000 4.826972 2.825961 2.176661 2.728086 1.105182 2.195967 3.214801 2.995202 2.752526 4.177232 3.371608 4.545276 4.248508 5.201037 4.594576 5.444945 5.331593 6.573928 5.418723 3.075893 3.773767 0.000000 5.004237 2.762264 2.204526 3.501433 1.102874 2.153137 3.963457 3.479882 4.108258 4.194782 2.597317 5.381033 4.686309 4.836452 3.999796 6.219694 5.939034 6.355698 4.516901 2.562565 4.342856 1.775340 0.000000 2.743973 4.687790 3.484836 3.902465 2.162318 1.112694 3.377107 2.182791 4.446960 5.962103 5.025427 4.564566 2.787934 6.544618 6.459937 4.875529 4.155085 7.992578 7.039757 3.741963 4.909697 2.411811 2.538689 0.000000 3.011327 4.238662 2.943708 3.666453 2.175689 1.112004 3.210155 2.157858 4.753979 5.334672 4.467758 4.415763 2.897354 5.514567 6.001997 4.816820 4.206298 6.976585 6.600274 2.647645 4.413237 3.079827 2.366024 1.780753 0.000000 6.782715 2.591353 2.785373 2.202453 3.474748 4.529650 3.494957 4.407516 1.103384 2.876223 3.923479 4.237807 5.679320 4.256404 4.575247 5.548916 6.171175 5.072245 5.951521 3.789957 2.564303 3.034125 4.246070 5.112682 5.347425 0.000000 6.185188 3.971521 3.545703 2.198106 4.152231 4.649599 2.806954 3.951405 1.104813 4.111150 5.401272 2.998391 4.925260 5.153538 6.257011 4.209394 5.047215 5.828732 7.637512 4.350308 2.451483 3.768703 5.163244 5.206531 5.540245 1.801271 0.000000 5.430435 3.470971 2.943166 2.211538 2.908641 3.542686 2.765871 3.323978 1.104392 4.236126 4.638570 3.591667 4.432270 5.434857 5.613370 4.635724 4.996077 6.464821 6.782070 3.949254 3.093205 2.211322 3.862616 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7.552715 5.603686 2.652681 3.179626 4.715514 2.844457 1.933577 4.433511 4.147580 4.151184 5.595911 4.499892 3.619383 4.203339 1.783659 0.000000 5.306018 5.143077 4.180760 2.722331 4.951565 4.742685 2.175064 3.441633 3.210229 5.067120 6.527754 1.096761 3.896045 5.364188 7.662148 2.176508 3.438263 5.924248 9.028856 4.343610 2.453359 5.096738 5.996987 5.498855 5.301078 4.081383 2.704415 3.817069 6.014052 4.296852 6.757267 6.856357 0.000000 8.147694 2.848682 3.511396 4.387495 4.768805 5.704924 5.493350 6.055527 5.339499 2.194776 2.860981 6.354138 7.301222 1.108194 3.267076 7.550968 7.979471 2.181162 4.334595 3.101100 3.984306 5.448155 4.736284 6.691132 5.542027 4.981845 6.038545 6.070248 2.554465 3.096882 2.400899 3.910692 6.286476 0.000000 7.048308 2.892113 2.888727 3.243912 4.347883 4.966103 4.139697 4.900807 4.438214 2.197834 3.613603 4.779176 6.039914 1.107676 4.468351 5.948467 6.509090 2.178880 5.712645 2.340147 2.599484 5.057642 4.688577 6.050141 4.886285 4.385709 4.948333 5.278555 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7.694095 5.356990 6.337046 6.904011 2.551745 3.148999 4.630569 5.722635 6.790488 2.545274 3.106752 3.494683 4.683707 9.110854 10.366234 1.785673 0.000000 9.508998 4.785370 5.269685 5.495569 6.751522 7.483669 6.478260 7.378496 6.388207 3.530784 5.246773 6.849040 8.462072 2.204033 5.440973 8.012629 8.762211 1.105213 6.600315 4.830660 4.630792 7.364337 6.980436 8.558573 7.365803 6.073989 6.706874 7.361864 3.772686 3.795693 4.923389 6.317649 6.436299 2.532925 2.524109 4.613332 5.931649 8.496503 9.723071 1.785991 1.786603 0.000000 9.205862 4.151102 5.143195 6.496117 4.998446 6.353669 7.606815 7.546675 6.628743 5.006528 2.832175 8.938860 8.851420 5.708075 2.200679 10.050930 10.020465 6.820866 1.106242 5.516389 6.947068 5.073425 4.209755 6.635852 6.427325 6.011135 7.681978 6.603020 4.677584 5.915826 3.257939 2.480203 9.207426 5.135369 6.327201 3.100882 2.530816 11.057898 10.987443 7.531367 6.562732 7.491694 0.000000 9.410067 4.244160 5.212169 6.656920 5.393021 6.618074 7.749669 7.740832 7.134871 4.787840 2.795960 9.028295 9.026551 4.995408 2.201025 10.140724 10.148823 6.026567 1.106781 5.239950 6.898190 5.794195 4.597095 7.108863 6.441075 6.570592 8.158706 7.320716 4.513861 5.852595 2.623024 2.951208 9.260333 4.156626 5.626294 2.558107 3.112660 11.118871 11.111961 6.918308 5.782734 6.482675 1.787181 0.000000 10.556030 4.732570 5.995581 7.253067 6.249763 7.659680 8.531082 8.696779 7.390341 5.083960 3.516519 9.760898 10.058691 5.602718 2.200018 10.979627 11.122768 6.376959 1.105019 6.279074 7.459774 6.378125 5.591972 8.103615 7.696139 6.610745 8.354515 7.585361 4.452588 6.037400 3.821304 3.696770 9.859639 4.951200 6.444932 2.495058 2.554268 11.921206 12.136528 7.172450 5.865128 6.990706 1.786543 1.786165 0.000000 0.989323 6.297321 4.899020 5.022239 3.927665 2.416580 3.937266 2.530927 5.790778 7.382791 6.708844 4.682900 1.991443 7.677020 8.217516 4.413638 3.237767 9.050186 8.803327 4.811390 5.850196 4.335435 4.321688 2.029804 2.426838 6.647454 6.306201 5.316851 8.328801 7.431403 6.637686 6.246236 5.765430 7.856308 6.946141 8.850517 8.503021 5.371561 3.555865 9.118483 9.835178 9.446262 8.471193 8.721654 9.893621 0.000000 C17H27NO 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 0 234.18799999999987 AuxInfo=1/0/N:18,19,9,14,15,16,12,17,6,5,10,11,4,7,8,3,13,2,1/E:(1,2)(4,5)(11,12)/CRV:6.3,7.3,8.3,14.3,15.3,17.3/rA:46ONCCCCC3C3CCCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s5;s4;s6s7;s4;s2;s2;s7;s1s8;s10;s11;s12;s13s16;s14;s15;s3;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s11;s11;s12;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6186892 0.1951870 0.1655678 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= 14196 NPrTT= 70605 LenC2= 12731 LenP2D= 40334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.59D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 236 236 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -792.472599056776 -792.603448132863 -0.130849076088 -792.872692025400 -0.269243892537 -792.873598155495 -0.000906130095 -792.886604277220 -0.013006121724 -792.887137616867 -0.000533339648 -792.887169600634 -0.000031983767 -792.887176170410 -0.000006569776 -792.887464959504 -0.000288789094 -792.887468764656 -0.000003805152 -792.887467490433 0.000001274223 -792.887469186778 -0.000001696345 -792.887469218241 -0.000000031463 -792.887469218730 -0.000000000489 -792.887469218855 -0.000000000126 -792.887469218843 0.000000000013 -792.887469218858 -0.000000000015 -792.887469219 17 7.886345300080e+02 -4.815607913492e+03 1.747407414015e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200590 IEndB= 200590 NGot= 402653184 MDV= 402529015 LenX= 402529015 LenY= 402469038 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= 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= 402652476 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= 800000000 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. 138 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 2.87D+02 8.38D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 6.77D+01 2.02D+00. 138 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 1.71D-01 3.64D-02. 138 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 3.60D-05 5.65D-04. 61 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 6.12D-09 1.36D-05. 3 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 6.41D-13 5.68D-08. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 5.52D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 618 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.590 -6.399 197.537 8.447 10.979 138.219 362.522 -1.369 359.530 25.651 35.659 240.093 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6242.600S Sat Jul 1 22:42:31 2017 -18.78471 -13.98223 -9.95602 -9.92480 -9.91217 -9.91193 -9.90936 -9.90743 -9.90646 -9.90371 -9.89822 -9.89547 -9.89271 -9.89211 -9.88953 -9.88918 -9.88496 -9.88445 -9.87445 -0.96181 -0.83099 -0.77890 -0.73343 -0.70733 -0.69990 -0.69089 -0.66114 -0.65119 -0.61755 -0.61127 -0.57731 -0.56108 -0.54345 -0.53527 -0.53371 -0.50231 -0.48346 -0.47154 -0.43629 -0.43111 -0.42786 -0.41743 -0.40896 -0.39423 -0.39221 -0.38488 -0.37909 -0.36743 -0.36298 -0.35922 -0.34954 -0.34171 -0.33881 -0.32713 -0.32421 -0.32256 -0.32131 -0.31745 -0.31464 -0.30798 -0.30481 -0.29856 -0.29119 -0.28748 -0.28650 -0.27848 -0.27248 -0.26968 -0.26027 -0.20841 -0.18658 -0.15531 -0.02658 -0.01962 0.03374 0.06842 0.07556 0.08492 0.08948 0.09290 0.09963 0.10532 0.10911 0.11633 0.12306 0.12414 0.13130 0.13708 0.13950 0.14363 0.14653 0.15328 0.15807 0.15840 0.16051 0.16574 0.16877 0.17102 0.17604 0.17784 0.18028 0.18402 0.18792 0.19087 0.19992 0.20479 0.20768 0.21330 0.21731 0.21915 0.22777 0.23290 0.23567 0.23942 0.24534 0.24900 0.25643 0.26888 0.27114 0.27762 0.28206 0.29070 0.29657 0.30128 0.30589 0.32134 0.32564 0.32873 0.33135 0.33894 0.34767 0.34954 0.35403 0.36415 0.36975 0.37293 0.37603 0.38774 0.39254 0.39743 0.40574 0.41271 0.41578 0.41799 0.42108 0.43783 0.44047 0.44425 0.44672 0.45989 0.46699 0.47717 0.48405 0.48674 0.49281 0.51513 0.51916 0.52863 0.54426 0.55979 0.56360 0.58020 0.59808 0.60439 0.60797 0.62879 0.63743 0.65144 0.69160 0.70773 0.71296 0.74032 0.76212 0.77323 0.80988 0.81371 0.85297 0.86275 0.87901 0.89276 0.92039 0.93229 0.94112 0.95634 0.95999 0.96535 0.97359 0.98738 1.00022 1.01656 1.02455 1.02904 1.04107 1.04720 1.05414 1.06800 1.08167 1.09068 1.09611 1.10972 1.11498 1.12678 1.13594 1.14697 1.16177 1.17216 1.17535 1.19057 1.19721 1.20458 1.23379 1.23753 1.24195 1.27510 1.28551 1.30317 1.33323 1.34364 1.37837 1.42147 1.45545 1.47903 1.55434 1.68347 1.72855 22.34190 22.50589 22.54164 22.55029 22.57934 22.61103 22.61868 22.62838 22.64043 22.65717 22.66725 22.67713 22.68748 22.69060 22.72509 22.76731 22.81105 31.60236 41.52803 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 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.433180 -0.127703 0.034407 -0.277989 -0.525738 -0.588219 0.397471 0.120847 -0.749044 -0.401780 -0.314235 -0.470278 0.127509 -0.378176 -0.402129 -0.221075 -0.387756 -0.685293 -0.698347 0.186305 0.224978 0.235157 0.213749 0.207939 0.237065 0.249314 0.215245 0.221169 0.219545 0.221356 0.164425 0.200957 0.236135 0.209863 0.209975 0.204488 0.214842 0.224539 0.249014 0.208851 0.207738 0.219529 0.210321 0.207732 0.220635 0.359841 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 O N C C C C C C C C C C C C C C C C C -0.073339 -0.127703 0.220712 -0.053012 -0.076832 -0.143215 0.397471 0.120847 -0.063315 0.039121 0.051148 -0.234143 0.127509 0.041662 0.017201 0.003463 -0.138742 -0.049175 -0.059660 0.00000 1.06996412e+00 -2.06212028e-01 -1.68133955e-01 2.39590492e+02 -6.39910689e+00 1.97536878e+02 8.44661364e+00 1.09790458e+01 1.38219009e+02 0.0006 0.0007 0.0008 8.0418 9.1109 17.8354 28.4808 47.1212 52.5826 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 27.0337 47.1064 52.3344 73.1673 79.1260 95.1869 98.5987 117.4246 170.1628 179.4185 198.0415 203.5574 212.6742 217.6938 235.5682 238.3346 251.4489 276.5681 290.6129 302.7964 328.9033 345.7079 377.0202 393.0071 418.4186 488.6466 499.7171 509.4372 523.2171 544.6464 592.7583 619.9295 622.9094 672.0409 717.8006 740.3103 762.2549 791.3823 798.4916 814.6985 835.9109 859.9766 872.7444 881.4877 886.1742 894.8123 910.9185 931.7591 966.3567 988.1136 1001.6724 1034.9086 1038.5847 1043.7772 1047.3171 1059.0209 1075.1394 1087.5027 1098.9632 1101.2300 1123.7175 1135.3847 1140.2099 1165.3082 1170.7129 1180.5237 1192.3406 1209.2112 1229.4633 1242.2444 1247.6520 1267.2667 1285.3315 1288.2382 1293.3778 1297.1576 1309.7839 1313.1971 1318.3942 1325.6814 1334.7428 1345.3165 1356.3898 1382.7723 1385.2160 1387.7521 1390.0881 1395.1680 1400.1001 1448.3200 1454.9291 1460.6898 1469.7174 1471.9395 1476.9961 1477.6949 1479.0506 1479.9380 1481.4997 1483.1424 1491.2583 1494.5343 1496.9863 1596.1501 1622.4956 2822.9316 2835.1097 2925.0455 2964.3421 2969.9827 2973.6628 2978.9442 2981.1445 2986.0896 2988.9098 3005.7066 3017.4575 3021.4502 3026.8082 3043.4930 3051.1744 3068.6719 3071.4921 3072.1863 3074.7341 3077.1492 3081.3368 3094.5732 3118.4321 3144.3975 3171.7304 3577.1612 3.7275 3.2733 3.7395 2.1085 2.5642 1.6018 3.0607 3.2408 2.1214 2.0934 1.8461 1.4681 2.1752 1.8245 3.2723 1.2014 3.9617 2.2853 2.9013 1.3865 2.5110 2.7800 2.5966 3.1979 3.7303 4.1797 3.8089 3.4997 4.0688 4.1483 3.7345 2.6485 3.5298 3.6130 2.2089 1.1272 1.1260 1.6710 3.7004 2.8573 2.3699 1.4796 1.6161 1.8129 1.3981 1.4976 1.8999 1.9885 1.3278 1.8388 2.0135 2.6983 2.5634 2.6138 2.2412 2.4926 2.1923 2.0646 2.1322 2.0845 2.0674 1.6670 1.5946 1.4559 1.6980 1.7019 2.0682 2.4521 1.4735 1.4206 1.2530 1.2460 1.3860 1.9663 1.2413 1.2940 1.3621 1.3050 1.3522 1.3771 1.4433 1.4384 1.3352 1.4821 1.2221 1.2809 1.2083 1.2731 3.2759 2.6765 1.2334 1.0727 1.0625 1.0702 1.0603 1.0494 1.1878 1.0571 1.3298 1.3153 1.1079 1.0834 1.1001 7.0615 6.7130 1.0790 1.0719 1.0586 1.0992 1.0358 1.0355 1.0599 1.0597 1.0799 1.0374 1.0605 1.0636 1.0979 1.0906 1.0943 1.1015 1.1016 1.1010 1.0993 1.1000 1.0991 1.0993 1.0998 1.0873 1.0926 1.0971 1.0652 0.0016 0.0043 0.0060 0.0067 0.0095 0.0086 0.0175 0.0263 0.0362 0.0397 0.0427 0.0358 0.0580 0.0509 0.1070 0.0402 0.1476 0.1030 0.1444 0.0749 0.1600 0.1958 0.2175 0.2910 0.3848 0.5880 0.5604 0.5351 0.6563 0.7250 0.7731 0.5997 0.8070 0.9614 0.6705 0.3640 0.3855 0.6166 1.3901 1.1174 0.9757 0.6447 0.7253 0.8299 0.6469 0.7065 0.9288 1.0171 0.7306 1.0578 1.1903 1.7027 1.6291 1.6778 1.4484 1.6471 1.4931 1.4386 1.5172 1.4894 1.5381 1.2661 1.2215 1.1648 1.3711 1.3974 1.7324 2.1125 1.3123 1.2916 1.1491 1.1789 1.3491 1.9226 1.2235 1.2828 1.3768 1.3259 1.3848 1.4259 1.5149 1.5339 1.4473 1.6697 1.3816 1.4534 1.3757 1.4600 3.7835 3.3079 1.5383 1.3485 1.3522 1.3661 1.3628 1.3501 1.5309 1.3641 1.7197 1.7047 1.4516 1.4258 1.4525 10.5997 10.4121 5.0662 5.0761 5.3365 5.6911 5.3829 5.3950 5.5419 5.5488 5.6732 5.4606 5.6447 5.7055 5.9055 5.8871 5.9721 6.0416 6.1121 6.1200 6.1129 6.1270 6.1318 6.1494 6.2053 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