Gaussian 09 GINC-KIMIK2150 CBGUSER 000124593 EM64L-G09RevD.01 26-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 356.24309999999974 0 1 AuxInfo=1/0/N:15,9,10,27,28,25,26,24,23,13,17,22,11,12,20,18,14,21,8,16,7,19,6,2,5,4,3,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:48OO1OOO1CC3C3CCC3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s1;s6;s6;s7s8;s8;s12;;s12;s3s14;s4s13;;s5s14s18;s4;s3s18;s16s20;s14;s20s23;s18;s21;s25;s26s27;s9;s9;s9;s10;s10;s10;s11;s13;s15;s15;s15;s17;s17;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19529.inp" -scrdir="/scratch/" chk=000124593.chk nprocshared=12 mem=21GB #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 000124593 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 4 4 5 6 6 6 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 18 20 20 21 22 23 23 24 25 25 26 26 27 27 28 6 8 7 16 21 17 20 19 7 9 10 11 11 12 29 30 31 32 33 34 35 13 15 17 36 16 19 23 37 38 39 22 40 41 19 21 25 22 24 26 42 24 43 44 27 45 28 46 28 47 48 1.4418 1.3889 1.2211 1.3732 1.3732 1.4266 1.3615 1.2223 1.507 1.522 1.5221 1.4568 1.3301 1.4477 1.0963 1.095 1.0955 1.0956 1.095 1.0962 1.0743 1.3464 1.502 1.4962 1.0894 1.3946 1.4709 1.3974 1.0921 1.0961 1.0962 1.3963 1.0981 1.092 1.4709 1.3946 1.3973 1.3954 1.3951 1.3965 1.0872 1.3951 1.0863 1.0858 1.395 1.0863 1.3953 1.0868 1.3951 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 16 17 1 1 1 7 7 9 2 2 6 1 1 11 6 6 6 29 29 30 6 6 6 32 32 33 7 7 8 8 8 13 12 12 17 16 16 19 12 12 12 37 37 38 3 3 14 4 4 4 13 13 40 19 19 21 5 5 14 4 4 22 3 3 18 16 16 20 14 14 24 20 20 23 18 18 27 21 21 28 25 25 28 26 26 27 1 3 4 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 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 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 8 21 20 7 9 10 9 10 10 6 11 11 11 12 12 29 30 31 30 31 31 32 33 34 33 34 34 8 35 35 13 15 15 17 36 36 19 23 23 37 38 39 38 39 39 14 22 22 13 40 41 40 41 41 21 25 25 14 18 18 22 24 24 18 26 26 20 42 42 24 43 43 23 44 44 27 45 45 28 46 46 28 47 47 27 48 48 106.2247 118.2751 117.0586 102.7763 109.2156 109.2286 111.4128 111.4105 112.3356 125.9954 123.4902 110.5143 118.4824 115.9555 125.5621 111.0359 111.5549 110.8223 107.8819 106.6467 108.7184 110.8181 111.554 111.0414 108.7186 106.6415 107.8863 102.0022 126.0341 131.9636 119.8509 114.3198 125.8292 127.9963 119.868 112.135 118.7043 120.535 120.7606 113.1816 111.0164 111.0312 106.2248 106.1443 108.9766 123.8487 116.4873 119.664 108.5034 111.1864 108.876 106.8071 112.6999 108.7833 118.6898 120.766 120.5442 121.7062 121.6739 116.6199 119.9436 119.9412 120.1152 123.8623 116.4935 119.6442 120.0094 120.1553 119.8353 119.5396 121.3177 119.142 120.1367 122.3938 117.453 119.5383 121.3596 119.1021 120.0226 120.4699 119.5075 120.1423 119.9407 119.917 120.1083 119.9473 119.9445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 21 21 16 16 20 20 20 17 17 1 1 9 9 10 10 1 1 1 7 7 7 10 10 10 1 1 1 7 7 7 9 9 9 2 2 6 6 1 1 12 12 1 1 11 11 8 8 15 15 8 8 8 13 13 13 12 12 12 36 36 36 19 19 23 23 16 16 23 23 16 16 19 19 3 3 14 14 21 21 25 25 19 19 25 25 19 19 21 21 4 4 24 24 4 4 22 22 3 3 18 18 14 14 43 43 18 18 45 45 21 21 46 46 25 25 47 47 1 1 1 1 1 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 6 6 6 8 8 16 16 21 21 17 17 17 20 20 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 16 16 16 16 19 19 19 19 23 23 23 23 22 22 22 22 19 19 19 19 21 21 21 21 25 25 25 25 22 22 22 22 24 24 24 24 26 26 26 26 24 24 24 24 27 27 27 27 28 28 28 28 28 28 28 28 7 9 10 11 12 14 22 18 26 13 40 41 22 24 2 11 2 11 2 11 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 8 35 8 35 7 35 7 35 13 15 13 15 17 36 17 36 37 38 39 37 38 39 4 40 41 4 40 41 3 22 3 22 5 18 5 18 24 43 24 43 20 42 20 42 5 14 5 14 3 26 3 26 27 45 27 45 16 42 16 42 23 44 23 44 28 46 28 46 20 44 20 44 28 47 28 47 27 48 27 48 26 48 26 48 -0.0565 -118.4468 118.3369 0.0715 -179.9133 0.0354 -179.9687 -0.0391 179.9751 153.8774 36.701 -83.1325 -149.99 29.994 179.9611 0.0328 -63.2038 116.8679 63.1118 -116.8165 58.3357 178.7091 -59.9997 -54.5092 65.8643 -172.8445 179.6853 -59.9412 61.35 59.9904 -178.7216 -58.3393 172.8415 -65.8706 54.5118 -61.3518 59.9362 -179.6815 -179.9249 0.0123 0.0055 179.9427 -0.0478 -179.9794 179.9354 0.0037 -0.0212 -179.9325 179.9952 0.084 179.9407 0.2687 -0.1591 -179.8311 179.6738 -60.9773 60.4177 -0.2313 119.1177 -119.4873 119.6837 -120.3695 -0.9663 -60.6233 59.3235 178.7266 -0.001 -179.9967 179.9969 0.0011 179.8676 -0.0295 -0.1303 179.9726 0.0004 179.6786 179.9982 -0.3235 179.9973 -0.0108 -0.0066 179.9853 -179.8709 0.0262 0.13 -179.973 0.008 179.9934 -179.9929 -0.0075 -179.9978 0.0007 0.0031 -179.9984 179.9944 0.0025 0.0105 -179.9814 -179.9929 1.5191 -0.009 -178.497 179.9937 -0.0055 0.0073 -179.9919 0.0036 178.5649 -179.6817 -1.1204 0.0015 -179.9974 -179.997 0.0042 -0.0027 179.9942 179.9965 -0.0066 -0.0017 -179.9986 179.9972 0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 288 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 48 48 48 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= 21736 NPrTT= 112276 LenC2= 15269 LenP2D= 46941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.77D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00256 0.00445 0.00476 0.00583 0.00947 0.01303 0.01441 0.01558 0.01663 0.01686 0.01768 0.01849 0.01942 0.01991 0.02040 0.02080 0.02128 0.02134 0.02139 0.02140 0.02141 0.02143 0.02144 0.02146 0.02152 0.02152 0.02155 0.02158 0.02174 0.02218 0.02409 0.02792 0.03657 0.04221 0.04385 0.05595 0.05627 0.05868 0.05871 0.06690 0.07037 0.07152 0.07290 0.07433 0.09199 0.11288 0.13821 0.14337 0.14651 0.15943 0.15973 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16007 0.16011 0.16030 0.16061 0.16062 0.16088 0.16490 0.19448 0.21832 0.22003 0.22110 0.22403 0.22600 0.22924 0.23377 0.24336 0.24605 0.24678 0.24870 0.24998 0.25001 0.25005 0.25024 0.25107 0.25576 0.27273 0.28971 0.30111 0.30205 0.31661 0.32368 0.32947 0.33235 0.33930 0.34071 0.34098 0.34119 0.34144 0.34178 0.34204 0.34241 0.34292 0.34498 0.34610 0.34843 0.34902 0.34950 0.35153 0.35207 0.35242 0.35252 0.35266 0.35312 0.35843 0.36724 0.37577 0.39376 0.39953 0.41063 0.42139 0.42213 0.42499 0.44878 0.45386 0.45947 0.46213 0.46318 0.46390 0.46454 0.47059 0.47768 0.48961 0.49915 0.54508 0.56071 0.58081 0.90925 0.95187 RFO step: Lambda=-2.50906314D-08. 1 2 3 0.00103620 0.00000164 0.00000000 0.00000157 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 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 2.87252 2.64535 2.39144 2.65581 2.66149 2.79814 2.64240 2.40862 2.94391 2.90045 2.90050 2.75505 2.62025 2.78163 2.08508 2.08682 2.08512 2.08515 2.08665 2.08515 2.05593 2.58703 2.86836 2.83625 2.07267 2.69394 2.79694 2.68048 2.08128 2.09032 2.08858 2.65375 2.10223 2.09180 2.80925 2.68584 2.68471 2.66705 2.69725 2.66756 2.06385 2.64927 2.06930 2.06538 2.65372 2.06934 2.65924 2.06682 2.68760 2.06851 2.06977 1.87807 2.07233 2.05780 1.80730 1.88231 1.88124 1.94789 1.94782 1.98588 2.15474 2.27000 1.85845 1.97926 2.04571 2.25821 1.93737 1.89772 1.93247 1.89077 1.89889 1.90596 1.93235 1.89755 1.93728 1.90567 1.89969 1.89063 1.90169 2.17449 2.20700 2.06892 2.02590 2.18832 2.21017 2.06863 2.00391 2.11587 2.05267 2.11465 1.95900 1.93735 1.93475 1.87754 1.88076 1.87082 2.13000 2.02232 2.13087 1.85674 1.89847 1.91468 1.92721 1.97342 1.89211 2.11017 2.10985 2.06316 2.14262 2.13782 2.00274 2.00625 2.17044 2.10649 2.13525 2.02256 2.12537 2.07353 2.10803 2.10162 2.12395 2.04442 2.11481 2.07885 2.11582 2.08851 2.10788 2.04656 2.12874 2.07402 2.08093 2.12824 2.09152 2.09894 2.09272 2.10442 2.08488 2.09388 0.00177 -2.06458 2.06756 -0.00274 3.14129 0.00050 3.14150 -0.00120 3.14000 3.06981 0.99373 -1.07321 -3.12947 0.01237 3.14109 -0.00034 -1.12175 2.02000 1.12203 -2.01940 0.95724 3.03549 -1.15374 -1.01667 1.06158 -3.12764 3.04313 -1.16181 0.93215 1.14908 -3.04068 -0.96276 3.12234 -1.06742 1.01050 -0.93741 1.15601 -3.04926 3.14055 -0.00284 -0.00122 3.13857 0.00254 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0.00009 0.00010 0.00012 0.00010 0.00008 0.00000 0.00003 0.00018 0.00018 0.00016 0.00015 0.00037 0.00037 0.00031 0.00031 0.00030 0.00028 0.00028 0.00027 0.00015 0.00015 0.00014 -0.00044 -0.00044 -0.00043 -0.00056 -0.00055 -0.00055 -0.00031 -0.00031 -0.00030 -0.00010 -0.00006 -0.00009 -0.00006 -0.00004 -0.00008 0.00012 0.00009 -0.00015 0.00000 -0.00032 -0.00017 0.00025 0.00011 0.00009 -0.00005 0.00211 0.00204 0.00203 0.00227 0.00220 0.00219 0.00060 0.00051 0.00060 0.00074 0.00064 0.00073 -0.00005 0.00004 -0.00006 0.00003 -0.00004 0.00013 -0.00003 0.00014 0.00000 0.00003 -0.00001 0.00002 0.00003 0.00009 -0.00005 0.00000 0.00007 -0.00011 0.00007 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00008 0.00002 0.00005 -0.00001 -0.00005 -0.00018 -0.00002 -0.00015 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00012 -0.00003 0.00009 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00012 0.00001 0.00002 0.00001 0.00000 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0.00000 0.00000 -0.00009 0.00008 -0.00001 0.00000 0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00039 -0.00020 -0.00001 -0.00008 -0.00011 0.00001 -0.00012 -0.00011 0.00001 -0.00010 0.00000 0.00007 0.00002 0.00006 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00003 0.00007 0.00001 0.00004 0.00009 -0.00004 -0.00003 -0.00002 0.00005 -0.00001 0.00002 -0.00001 0.00010 0.00004 -0.00004 0.00003 0.00000 0.00000 0.00001 0.00004 0.00000 0.00002 0.00004 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00008 -0.00004 -0.00008 -0.00009 -0.00015 0.00021 -0.00002 0.00009 -0.00002 0.00000 0.00002 0.00007 0.00011 -0.00019 0.00004 0.00005 -0.00001 -0.00004 -0.00001 -0.00003 -0.00003 0.00005 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00010 0.00009 0.00000 -0.00005 0.00005 0.00011 0.00002 -0.00014 0.00001 -0.00001 0.00000 0.00005 -0.00004 -0.00004 -0.00003 0.00010 -0.00004 -0.00002 0.00003 -0.00001 -0.00006 -0.00005 -0.00005 0.00009 0.00003 0.00003 0.00001 -0.00004 0.00003 0.00003 0.00004 -0.00007 0.00004 0.00000 -0.00005 -0.00002 0.00006 -0.00004 0.00004 -0.00004 0.00000 0.00001 0.00009 -0.00010 0.00002 0.00002 -0.00004 0.00001 0.00005 -0.00006 0.00002 0.00002 -0.00004 -0.00002 -0.00001 0.00004 0.00001 -0.00003 0.00002 -0.00018 -0.00034 -0.00031 0.00010 0.00005 -0.00012 -0.00005 0.00011 0.00010 0.00054 0.00049 0.00052 -0.00018 -0.00019 0.00019 0.00020 0.00014 0.00015 0.00042 0.00043 0.00034 0.00034 0.00033 0.00037 0.00037 0.00036 0.00015 0.00015 0.00014 -0.00046 -0.00047 -0.00045 -0.00065 -0.00066 -0.00064 -0.00031 -0.00031 -0.00029 -0.00014 -0.00005 -0.00015 -0.00007 0.00003 -0.00005 0.00010 0.00001 -0.00020 -0.00006 -0.00026 -0.00012 0.00016 0.00023 0.00000 0.00007 0.00389 0.00386 0.00376 0.00405 0.00401 0.00391 0.00073 0.00069 0.00082 0.00067 0.00063 0.00075 0.00002 -0.00005 0.00002 -0.00006 -0.00003 0.00007 -0.00002 0.00008 0.00005 0.00000 0.00004 -0.00001 -0.00005 -0.00001 0.00002 0.00006 0.00002 -0.00008 0.00002 -0.00008 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00002 -0.00005 -0.00003 -0.00007 0.00001 0.00002 0.00000 0.00000 0.00000 0.00003 0.00005 0.00008 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 2.87291 2.64515 2.39143 2.65573 2.66138 2.79815 2.64229 2.40851 2.94391 2.90034 2.90050 2.75511 2.62027 2.78169 2.08508 2.08682 2.08513 2.08516 2.08666 2.08515 2.05593 2.58702 2.86839 2.83632 2.07269 2.69398 2.79703 2.68044 2.08126 2.09030 2.08863 2.65375 2.10224 2.09179 2.80935 2.68588 2.68467 2.66708 2.69725 2.66756 2.06386 2.64931 2.06930 2.06540 2.65376 2.06934 2.65927 2.06683 2.68759 2.06852 2.06978 1.87806 2.07241 2.05775 1.80722 1.88223 1.88110 1.94810 1.94779 1.98597 2.15472 2.27000 1.85846 1.97934 2.04583 2.25802 1.93741 1.89776 1.93246 1.89072 1.89888 1.90593 1.93231 1.89761 1.93730 1.90565 1.89968 1.89061 1.90169 2.17440 2.20709 2.06893 2.02585 2.18836 2.21028 2.06866 2.00377 2.11588 2.05266 2.11464 1.95905 1.93731 1.93471 1.87752 1.88086 1.87078 2.12999 2.02235 2.13085 1.85668 1.89842 1.91463 1.92730 1.97346 1.89213 2.11019 2.10981 2.06319 2.14265 2.13786 2.00268 2.00629 2.17044 2.10645 2.13524 2.02262 2.12533 2.07357 2.10799 2.10162 2.12396 2.04452 2.11471 2.07887 2.11583 2.08848 2.10789 2.04661 2.12868 2.07404 2.08094 2.12821 2.09150 2.09893 2.09275 2.10443 2.08485 2.09391 0.00159 -2.06493 2.06725 -0.00264 3.14134 0.00038 3.14145 -0.00108 3.14010 3.07036 0.99422 -1.07269 -3.12964 0.01217 3.14128 -0.00014 -1.12162 2.02015 1.12244 -2.01898 0.95758 3.03583 -1.15341 -1.01629 1.06195 -3.12728 3.04328 -1.16166 0.93229 1.14862 -3.04115 -0.96321 3.12169 -1.06808 1.00986 -0.93772 1.15570 -3.04955 3.14041 -0.00290 -0.00137 3.13851 0.00258 -3.13726 3.14142 0.00158 -0.01115 3.12093 3.13327 -0.01783 3.10124 -0.00547 -0.02988 -3.13659 3.04350 -1.13785 0.93921 -0.10833 1.99350 -2.21262 2.51546 -1.71061 0.41285 -0.65990 1.39722 -2.76252 0.00052 -3.14052 -3.14022 0.00192 3.14119 -0.00069 -0.00128 3.14003 -0.00100 3.14004 3.14144 -0.00071 3.14117 -0.00023 -0.00095 3.14084 3.14132 0.00001 0.00062 -3.14068 0.00089 -3.14027 -3.14158 0.00045 3.14017 -0.00112 -0.00055 3.14135 3.14082 -0.00096 -0.00099 3.14042 -3.13996 0.00396 0.00187 -3.13740 -3.14121 0.00014 -0.00002 3.14132 -0.00084 3.13846 3.14133 -0.00255 0.00024 -3.14124 3.14151 0.00003 -0.00031 3.14127 3.14154 -0.00007 0.00020 -3.14137 -3.14151 0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.008978 0.001036 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.340710e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 4 4 5 6 6 6 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 18 20 20 21 22 23 23 24 25 25 26 26 27 27 28 6 8 7 16 21 17 20 19 7 9 10 11 11 12 29 30 31 32 33 34 35 13 15 17 36 16 19 23 37 38 39 22 40 41 19 21 25 22 24 26 42 24 43 44 27 45 28 46 28 47 48 1.5201 1.3999 1.2655 1.4054 1.4084 1.4807 1.3983 1.2746 1.5578 1.5349 1.5349 1.4579 1.3866 1.472 1.1034 1.1043 1.1034 1.1034 1.1042 1.1034 1.0879 1.369 1.5179 1.5009 1.0968 1.4256 1.4801 1.4184 1.1014 1.1061 1.1052 1.4043 1.1124 1.1069 1.4866 1.4213 1.4207 1.4113 1.4273 1.4116 1.0921 1.4019 1.095 1.093 1.4043 1.095 1.4072 1.0937 1.4222 1.0946 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 16 17 1 1 1 7 7 9 2 2 6 1 1 11 6 6 6 29 29 30 6 6 6 32 32 33 7 7 8 8 8 13 12 12 17 16 16 19 12 12 12 37 37 38 3 3 14 4 4 4 13 13 40 19 19 21 5 5 14 4 4 22 3 3 18 16 16 20 14 14 24 20 20 23 18 18 27 21 21 28 25 25 28 26 26 27 1 3 4 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 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 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 8 21 20 7 9 10 9 10 10 6 11 11 11 12 12 29 30 31 30 31 31 32 33 34 33 34 34 8 35 35 13 15 15 17 36 36 19 23 23 37 38 39 38 39 39 14 22 22 13 40 41 40 41 41 21 25 25 14 18 18 22 24 24 18 26 26 20 42 42 24 43 43 23 44 44 27 45 45 28 46 46 28 47 47 27 48 48 107.6056 118.7357 117.9031 103.5507 107.8487 107.7873 111.6058 111.6016 113.7824 123.4575 130.0614 106.4811 113.4035 117.2106 129.3857 111.0031 108.7312 110.7221 108.3329 108.7985 109.2035 110.7153 108.7218 110.9981 109.1867 108.8441 108.3248 108.9588 124.5892 126.4519 118.5406 116.0756 125.3813 126.6336 118.524 114.8154 121.2303 117.6092 121.1604 112.2424 111.0021 110.8531 107.5754 107.7599 107.1902 122.0402 115.8702 122.0896 106.3831 108.7742 109.7033 110.4211 113.0687 108.4097 120.9041 120.8855 118.2104 122.7632 122.4882 114.7486 114.9497 124.3572 120.6931 122.3411 115.8844 121.7746 118.8047 120.7812 120.4141 121.6936 117.1369 121.1695 119.1096 121.2273 119.6629 120.7729 117.2592 121.9679 118.8324 119.2283 121.9393 119.8355 120.2605 119.904 120.5742 119.4551 119.9707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 6 6 21 21 16 16 20 20 20 17 17 1 1 9 9 10 10 1 1 1 7 7 7 10 10 10 1 1 1 7 7 7 9 9 9 2 2 6 6 1 1 12 12 1 1 11 11 8 8 15 15 8 8 8 13 13 13 12 12 12 36 36 36 19 19 23 23 16 16 23 23 16 16 19 19 3 3 14 14 21 21 25 25 19 19 25 25 19 19 21 21 4 4 24 24 4 4 22 22 3 3 18 18 14 14 43 43 18 18 45 45 21 21 46 46 25 25 47 1 1 1 1 1 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 6 6 6 8 8 16 16 21 21 17 17 17 20 20 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 16 16 16 16 19 19 19 19 23 23 23 23 22 22 22 22 19 19 19 19 21 21 21 21 25 25 25 25 22 22 22 22 24 24 24 24 26 26 26 26 24 24 24 24 27 27 27 27 28 28 28 28 28 28 28 7 9 10 11 12 14 22 18 26 13 40 41 22 24 2 11 2 11 2 11 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 8 35 8 35 7 35 7 35 13 15 13 15 17 36 17 36 37 38 39 37 38 39 4 40 41 4 40 41 3 22 3 22 5 18 5 18 24 43 24 43 20 42 20 42 5 14 5 14 3 26 3 26 27 45 27 45 16 42 16 42 23 44 23 44 28 46 28 46 20 44 20 44 28 47 28 47 27 48 27 48 26 48 26 0.1014 -118.2919 118.4625 -0.1572 179.9826 0.0285 179.9947 -0.0685 179.9088 175.8873 56.9365 -61.4902 -179.3052 0.7086 179.971 -0.0197 -64.2717 115.7375 64.2874 -115.7033 54.8459 173.9206 -66.1042 -58.2507 60.824 -179.2009 174.3584 -66.5668 53.4083 65.8375 -174.2182 -55.1623 178.8971 -61.1586 57.8974 -53.7099 66.2344 -174.7096 179.94 -0.1629 -0.0701 179.827 0.1457 -179.749 179.9848 0.0901 -0.6277 178.8196 179.5383 -1.0144 177.6787 -0.3262 -1.7124 -179.7173 174.1568 -65.4155 53.5974 -6.4387 113.989 -126.9981 144.0831 -98.0502 23.6075 -37.8481 80.0187 -158.3236 0.0282 -179.9359 -179.9225 0.1134 179.9785 -0.0436 -0.0725 179.9054 -0.0599 179.9108 179.9894 -0.0399 179.9784 -0.0127 -0.0554 179.9535 179.9833 0.0053 0.0348 -179.9431 0.0513 -179.9247 -179.9989 0.0251 179.9186 -0.0648 -0.0312 179.9854 179.9553 -0.0536 -0.0579 179.9332 -179.9055 0.2296 0.109 -179.7559 -179.9787 0.0072 -0.0012 179.9846 -0.0482 179.8188 179.9823 -0.1507 0.0137 -179.9801 179.9963 0.0025 -0.0172 179.981 179.9974 -0.0044 0.0111 -179.987 -179.995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.24309999999974 AuxInfo=1/0/N:15,9,10,27,28,25,26,24,23,13,17,22,11,12,20,18,14,21,8,16,7,19,6,2,5,4,3,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:48OO1OOO1CC3C3CCC3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s1;s6;s6;s7s8;s8;s12;;s12;s3s14;s4s13;;s5s14s18;s4;s3s18;s16s20;s14;s20s23;s18;s21;s25;s26s27;s9;s9;s9;s10;s10;s10;s11;s13;s15;s15;s15;s17;s17;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.492980 0.000000 8.800078 12.143991 0.000000 4.787440 7.893469 4.741713 0.000000 10.830681 14.096484 4.092077 6.356961 0.000000 1.441780 2.434184 10.082613 6.195497 12.252206 0.000000 2.304518 1.221108 10.957143 6.702670 12.886483 1.507010 0.000000 1.388921 3.342851 9.085050 4.630793 10.772660 2.264257 2.167395 0.000000 2.416547 3.074397 10.091723 6.613745 12.701318 1.522010 2.502472 3.332058 0.000000 2.416793 3.073738 10.725700 7.046568 12.750715 1.522071 2.502489 3.331295 2.528632 0.000000 2.336761 2.361511 10.343198 5.821369 11.970966 2.435619 1.456842 1.330142 3.498345 3.497923 0.000000 2.405233 4.726944 8.134407 3.477587 9.509164 3.619039 3.591659 1.447727 4.565388 4.563716 2.470848 0.000000 2.726975 5.745905 6.895800 2.372460 8.356342 4.149991 4.543888 2.418471 4.940607 4.938997 3.663621 1.346367 0.000000 8.668119 11.958695 2.442117 4.145953 2.355236 10.076119 10.747718 8.670741 10.432102 10.671332 9.895552 7.472259 6.276581 0.000000 3.742066 5.204025 8.860930 4.124485 9.804296 4.733531 4.264779 2.478529 5.702344 5.701148 2.854335 1.502037 2.537007 7.921430 0.000000 8.022307 11.350169 1.373236 3.660408 3.587014 9.378336 10.146857 8.165162 9.561249 10.032200 9.414718 7.097263 5.866804 1.394555 7.724454 0.000000 4.208895 7.197123 5.930044 1.426606 6.955922 5.640346 6.009425 3.854372 6.368993 6.366500 5.017925 2.555672 1.496184 4.960266 3.146923 4.751958 0.000000 10.741504 14.114847 2.442253 6.396637 2.354900 12.092787 12.904588 10.909323 12.271858 12.637982 12.167106 9.804619 8.562174 2.503136 10.348493 2.801210 7.351408 0.000000 10.094227 13.412738 2.869788 5.616633 1.222291 11.495218 12.198980 10.125879 11.834412 12.036745 11.355457 8.925842 7.724495 1.470855 9.346264 2.465467 6.397524 1.470889 0.000000 6.023034 9.220592 3.642415 1.361532 5.017048 7.438421 8.019737 5.941464 7.831048 8.182595 7.150268 4.761038 3.595404 2.784421 5.314217 2.417821 2.378267 5.074067 4.255120 0.000000 10.112310 13.482323 1.373152 5.978732 3.586739 11.404323 12.288395 10.389921 11.434859 11.992439 11.654901 9.397966 8.146211 2.800940 10.071181 2.357502 7.092712 1.394618 2.465365 4.774030 0.000000 6.697807 9.986661 2.354989 2.386939 4.763756 8.048446 8.790498 6.830621 8.221451 8.780951 8.071890 5.807194 4.597026 2.412889 6.507173 1.396345 3.614451 4.196412 3.750046 1.395381 3.612608 0.000000 8.163029 11.331265 3.705148 3.659952 2.832509 9.600810 10.131630 7.993772 10.132650 10.189237 9.163686 6.696320 5.589960 1.397368 6.978615 2.424368 4.152239 3.797466 2.493683 2.417980 4.197578 2.795596 0.000000 6.866239 9.966323 4.165164 2.386637 4.224709 8.306934 8.774026 6.626353 8.878784 8.960419 7.779490 5.312043 4.239855 2.412679 5.605065 2.793716 2.782422 4.914498 3.766928 1.395068 5.006887 2.418002 1.395054 0.000000 12.112580 15.500493 3.705240 7.785311 2.832016 13.458722 14.288569 12.293082 13.630348 13.965622 13.553559 11.181448 9.936554 3.797449 11.702018 4.197794 8.707539 1.397315 2.493734 6.453741 2.424488 5.592080 4.981000 6.198666 0.000000 10.980417 14.335117 2.355129 7.094786 4.763385 12.201799 13.162282 11.362935 12.090170 12.780639 12.626879 10.465697 9.216092 4.196306 11.214409 3.612824 8.273248 2.412835 3.749995 5.983033 1.396500 4.709102 5.592030 6.350781 2.795484 0.000000 12.840542 16.241847 4.165196 8.666794 4.224167 14.134993 15.040952 13.120220 14.178536 14.642384 14.392333 12.087426 10.825780 4.914387 12.694223 5.007035 9.688516 2.412574 3.766906 7.388219 2.793837 6.350723 6.198589 7.323205 1.395002 2.417834 0.000000 12.322328 15.698916 3.642530 8.366076 5.016647 13.553989 14.519307 12.695185 13.463642 14.092241 13.965714 11.763569 10.503252 5.074013 12.472981 4.774254 9.497024 2.784427 4.255159 7.188128 2.418047 5.983020 6.453731 7.388293 2.417988 1.395302 1.395051 0.000000 2.674026 3.313624 9.804744 6.286883 12.492747 2.171722 2.725487 3.282439 1.096332 3.482863 3.417230 4.381011 4.812631 10.185668 5.395512 9.282255 6.176587 12.029935 11.604266 7.538202 11.169012 7.913694 9.902284 8.631740 13.400844 11.819679 13.941654 13.208969 0.000000 3.378964 2.948866 11.133133 7.704352 13.790906 2.177174 2.821369 4.187166 1.094986 2.801180 4.074567 5.513152 5.986330 11.521625 6.549785 10.636299 7.433904 13.334882 12.918973 8.925675 12.473122 9.301082 11.226034 9.969395 14.687039 13.088206 15.206758 14.460027 1.771485 0.000000 2.683400 4.112244 9.508364 6.444790 12.293753 2.168390 3.453544 3.866342 1.095465 2.801347 4.323555 4.917481 4.999085 10.024148 6.212553 9.083213 6.337873 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4.400335 7.061488 6.659276 5.633406 3.152218 2.157620 5.123703 3.657261 5.046808 1.112450 7.554603 6.517240 2.726145 7.438017 4.040765 4.139238 2.802299 8.908200 8.670593 9.961045 9.851258 6.959934 8.103088 7.046813 6.641772 7.736771 6.257160 6.006417 2.690293 3.233538 4.066949 4.638181 0.000000 4.888042 7.735581 6.364150 2.126740 7.073287 6.349145 6.534123 4.233248 7.049390 7.167993 5.326257 2.786466 2.186300 5.189732 2.817614 5.100527 1.106934 7.619318 6.586808 2.770420 7.493889 4.081482 4.209114 2.866835 8.975008 8.721891 10.023824 9.907040 6.681730 8.076289 7.203394 7.314497 8.186767 6.895533 5.500907 3.106182 2.082112 3.564547 3.543889 1.800175 0.000000 6.600129 10.071354 2.597019 2.574785 5.849499 7.948752 8.852017 6.876123 7.945032 8.639878 8.195387 6.001190 4.759937 3.465108 6.850820 2.175921 4.052779 4.862977 4.706875 2.178372 4.002784 1.092143 3.921908 3.457845 6.240699 4.841786 6.814151 6.213255 7.583191 9.022643 7.502696 8.226821 9.670846 8.781120 8.803011 4.515871 6.444785 7.733182 7.343503 4.504796 4.530515 0.000000 9.189680 12.389191 4.619924 4.668168 2.563954 10.709211 11.153133 8.840739 11.307895 11.261553 10.026079 7.447106 6.477215 2.151278 7.452642 3.414157 4.981981 4.162955 2.699598 3.444076 4.891602 3.924388 1.095028 2.180277 5.176642 6.296116 6.510131 6.983051 10.999533 12.397368 11.166992 11.115712 12.353353 10.923419 10.222121 6.937130 6.514623 7.954685 8.178207 4.690736 4.763027 5.016504 0.000000 6.828363 9.918924 5.313574 2.791743 4.963363 8.337232 8.693404 6.382328 9.051249 8.920972 7.543820 4.975238 4.083673 3.446259 5.010449 3.909443 2.593579 5.935309 4.686644 2.202115 6.155138 3.461590 2.162540 1.092954 7.196906 7.520639 8.391048 8.527996 8.778078 10.117416 9.023341 8.888877 9.995615 8.553592 7.743005 4.690092 4.146113 5.507023 5.817308 2.311290 2.372204 4.368223 2.509622 0.000000 13.122792 16.568400 4.626789 8.365649 2.558934 14.595193 15.313505 13.080543 14.828120 15.150828 14.363208 11.823678 10.667497 4.159432 12.077768 4.897692 9.308874 2.154661 2.702307 6.983106 3.418175 6.294877 5.175323 6.511468 1.095046 3.931223 2.190769 3.452834 14.459972 15.924606 14.432418 14.757402 16.240860 15.021092 14.707031 10.806759 11.200058 12.750821 12.672268 9.198590 9.269380 6.991066 5.075031 7.328895 0.000000 11.115884 14.553027 2.579525 7.106841 5.839361 12.362576 13.370164 11.489871 12.123023 12.974371 12.791298 10.625536 9.388090 4.843945 11.370708 3.982579 8.530831 3.454778 4.696470 6.190219 2.167166 4.814103 6.216331 6.799084 3.930101 1.093713 3.460300 2.192001 11.737440 13.132161 11.508953 12.393746 13.961046 13.194337 13.395804 9.108684 10.826093 12.262768 11.804503 8.796323 8.840110 4.636645 6.971147 7.892007 5.024386 0.000000 14.420594 17.913375 5.312657 9.820006 4.978071 15.818845 16.674304 14.549240 15.839553 16.383132 15.858111 13.414144 12.200227 5.938007 13.834771 6.158626 10.979366 3.448091 4.699820 8.529514 3.905990 7.515345 7.203828 8.400946 2.172425 3.445263 1.094609 2.184747 15.454207 16.905949 15.325464 15.879212 17.441943 16.391243 16.299285 12.175856 13.040019 14.601345 14.363487 10.984018 11.048367 7.908701 7.342690 9.349749 2.535716 4.364333 0.000000 13.540080 17.004516 4.555353 9.300198 6.203210 14.826246 15.805472 13.850428 14.632865 15.409941 15.159291 12.892248 11.651725 6.182890 13.521181 5.809146 10.647998 3.934037 5.420609 8.207182 3.419985 6.935932 7.595173 8.504288 3.437167 2.166955 2.186017 1.095276 14.242940 15.649372 14.023168 14.823772 16.414583 15.574485 15.713000 11.449564 12.870667 14.380188 13.978237 10.807620 10.860587 6.979034 8.074807 9.566493 4.362223 2.524529 2.515085 0.000000 0.5348289 0.0464531 0.0436053 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= 291 291 291 291 291 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 21736 NPrTT= 112276 LenC2= 14971 LenP2D= 46025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 4.37D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 293 293 293 293 293 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1262.39803087404 -1262.33301030202 0.065020572013 -1262.69356172797 -0.360551425944 -1262.79266397469 -0.099102246724 -1262.89511095074 -0.102446976048 -1262.90089324863 -0.005782297890 -1262.90302844004 -0.002135191412 -1262.90323242103 -0.000203980992 -1262.90328791346 -0.000055492426 -1262.90324003984 0.000047873625 -1262.90323855948 0.000001480355 -1262.90324081313 -0.000002253649 -1262.90324080541 0.000000007715 -1262.90324085718 -0.000000051766 -1262.90324086049 -0.000000003307 -1262.90324086079 -0.000000000301 -1262.90324086076 0.000000000026 -1262.90324086083 -0.000000000071 -1262.90324086 18 1.258941299240e+03 -7.563334042954e+03 2.732865977733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335820006. IVT= 331606 IEndB= 331606 NGot= 2818572288 MDV= 1499290203 LenX= 1499290203 LenY= 1499187362 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.56841260e-01 -3.60077867e-01 1.78665974e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021600012 0.006720389 0.001566584 0.068560738 -0.018444265 -0.005230046 0.008253419 -0.011931593 -0.005259986 0.007317721 -0.032268300 -0.017314521 -0.031211934 0.064570393 0.026686494 0.015887661 -0.022609372 0.006687298 -0.003544048 0.025679725 -0.010864244 -0.063601516 0.017558057 0.005700502 -0.004032749 -0.005692450 -0.006995183 -0.000943024 0.001564826 0.009725501 0.027671344 -0.021076725 0.003664413 0.000356176 0.009810910 -0.004326799 -0.019083269 -0.006925097 0.003520814 -0.025751850 0.001234394 0.005448148 -0.006240892 0.006270314 -0.001785928 0.027429868 0.004708201 -0.004936685 0.024152938 0.014893605 0.007500109 0.012402938 0.015153045 0.002736293 0.020150014 -0.036273037 -0.015327270 -0.011735305 0.000669376 0.002360358 -0.017928942 -0.015923484 -0.002098003 0.007663667 -0.015498894 -0.008349194 0.013771587 0.003527202 -0.001277914 -0.013509491 0.023352993 0.009886068 -0.013820681 -0.003886208 0.001058291 0.001370970 -0.015736300 -0.005339030 -0.012698556 0.008462876 0.004984119 0.002100087 -0.009660330 -0.003565885 -0.000549866 0.002035267 -0.005527814 0.005514343 0.000033766 0.001314951 -0.003142458 -0.003227639 0.004588141 -0.003861298 -0.005077154 0.000382325 0.004698931 -0.001714786 -0.002572141 0.001028007 0.005560638 0.002240277 0.001488285 0.004964697 -0.002429918 0.003782502 -0.005898030 0.000323484 -0.006751225 0.002037752 0.000239555 0.005865916 0.002499568 0.001520992 0.004899717 -0.000540558 -0.004264033 -0.007040189 0.001976365 0.006468162 0.002454435 0.009899436 -0.001301977 0.001674743 -0.003853293 -0.001175295 -0.007464187 0.001765561 0.001645733 0.005588229 0.002152466 0.000081395 0.003592655 0.007336016 0.001809477 0.005130096 -0.002867748 -0.001839397 -0.005983824 0.000156249 0.001068616 -0.002311672 -0.005488824 -0.001426832 0.068560738 0.014363076 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1262.94428752408 -1262.94430103309 -0.000013509010 -1262.94430082324 0.000000209847 -1262.94430109691 -0.000000273668 -1262.94430110658 -0.000000009670 -1262.94430111461 -0.000000008030 -1262.94430111494 -0.000000000330 -1262.94430111489 0.000000000046 -1262.94430111492 -0.000000000029 -1262.94430111 9 1.256868517892e+03 -7.465523138022e+03 2.685242519654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335820006. IVT= 331606 IEndB= 331606 NGot= 2818572288 MDV= 1499290203 LenX= 1499290203 LenY= 1499187362 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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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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 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13242 0.85922 0.95127 0.92841 1.11055 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0.54297 0.92308 0.92207 0.78750 0.03139 0.16480 0.23971 1.17439 0.81414 0.75261 0.54032 0.94454 0.89974 0.76751 0.15832 -0.03362 0.23283 1.17444 0.81413 0.75840 0.54216 0.91984 0.92878 0.74615 0.01622 0.07913 0.23056 0.50856 0.25727 0.50469 0.25408 0.50894 0.26142 0.50893 0.26127 0.50471 0.25362 0.50876 0.25895 0.50848 0.21684 0.50655 0.20913 0.51237 0.26506 0.50610 0.24986 0.50734 0.24936 0.50802 0.26232 0.51384 0.25988 0.50623 0.20554 0.50878 0.21181 0.51608 0.22895 0.50929 0.21043 0.51067 0.22565 0.51487 0.24848 0.51487 0.24852 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.288470 -0.219452 -0.272495 -0.259681 -0.246189 0.173363 0.135173 0.278727 -0.690808 -0.691489 -0.494680 0.266786 -0.286771 0.174646 -0.798376 0.238799 -0.369363 0.182380 0.063637 0.386684 0.169898 -0.532971 -0.366620 -0.363097 -0.352585 -0.349926 -0.250795 -0.209809 0.234165 0.241234 0.229641 0.229791 0.241669 0.232294 0.274676 0.284324 0.222568 0.244033 0.243301 0.229665 0.226284 0.288230 0.279415 0.254971 0.280283 0.263680 0.236651 0.236608 0.00000 -4.15686369e-01 -2.97484489e-01 1.21700373e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0566 -0.7561 0.3093 1.3356 -201.8286 -150.0764 -164.4494 24.9013 11.9096 -1.9387 -29.7104 22.0417 7.6687 24.9013 11.9096 -1.9387 -746.1103 -23.0870 -11.6520 50.3511 -144.8704 36.5433 18.7869 2.9893 -14.8524 -21.7087 -31942.0576 -2281.6337 -511.9594 1135.6691 835.4530 330.7970 -1.2714 -66.6262 -21.6808 -4731.4986 -4839.2485 -484.9961 -112.7317 32.9233 19.6229 0 -1262.9443011 6.034E-9 1.027E-5 -22.0889754,16.3874814,5.701494,18.5135002,8.8545043,-1.4413971 C01 [X(C23H20O5)] -0.4156864 -0.2974845 0.1217004 @ -0.000010914 0.000010082 0.000000449 0.000012814 0.000001560 0.000001489 -0.000017012 0.000023612 0.000003397 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-0.000000204 -0.000002586 0.000005170 0.000006403 -0.000003866 -0.000000067 -0.000004449 -0.000000712 -0.000000676 0.000002779 0.000003429 0.000001895 -0.000004409 0.000011332 -0.000002442 -0.000004983 0.000000457 0.000001688 0.000003721 0.000008248 0.000003959 0.000012059 0.000010322 -0.000003720 -0.000011685 -0.000001601 -0.000008330 -0.000009447 0.000003249 0.000005581 0.000006601 -0.000006370 0.000003311 0.000002637 -0.000001558 -0.000001165 0.000001042 0.000000387 0.000002926 -0.000001386 0.000005457 -0.000000868 -0.000003726 -0.000000249 0.000002487 0.000001204 0.000000542 -0.000001607 0.000003735 -0.000000031 0.000001491 0.000003151 0.000001914 -0.000004294 0.000003569 356.24309999999974 AuxInfo=1/0/N:15,9,10,27,28,25,26,24,23,13,17,22,11,12,20,18,14,21,8,16,7,19,6,2,5,4,3,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:48OO1OOO1CC3C3CCC3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s1;s6;s6;s7s8;s8;s12;;s12;s3s14;s4s13;;s5s14s18;s4;s3s18;s16s20;s14;s20s23;s18;s21;s25;s26s27;s9;s9;s9;s10;s10;s10;s11;s13;s15;s15;s15;s17;s17;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000124593 EM64L-G09RevD.01 26-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C23H20O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 356.24309999999974 0 1 AuxInfo=1/0/N:15,9,10,27,28,25,26,24,23,13,17,22,11,12,20,18,14,21,8,16,7,19,6,2,5,4,3,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:48OO1OOO1CC3C3CCC3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s1;s6;s6;s7s8;s8;s12;;s12;s3s14;s4s13;;s5s14s18;s4;s3s18;s16s20;s14;s20s23;s18;s21;s25;s26s27;s9;s9;s9;s10;s10;s10;s11;s13;s15;s15;s15;s17;s17;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32154.inp" -scrdir="/scratch/" chk=000124593-Freq.chk nprocshared=8 mem=21GB #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 000124593 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000047 0.000013 0.022736 0.004738 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.110728e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2260.4677753102 320 752 320 99 99 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 48 48 48 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 0 0 356.24309999999974 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11.966260 7.849144 11.449127 8.174004 10.254251 8.996262 13.719325 12.053803 14.238105 13.457695 1.794315 1.799592 0.000000 2.765349 4.152697 10.699485 6.841190 13.046887 2.184380 3.520784 3.969390 2.791871 1.103414 4.341650 5.062213 5.137347 10.806907 6.377326 10.023152 6.478925 12.771812 12.230740 8.126996 12.058147 8.686842 10.328877 9.043149 14.153677 12.805201 14.803867 14.171405 3.787641 3.191076 2.555573 0.000000 3.426416 2.892200 12.205896 8.080586 14.422836 2.159426 2.792084 4.236911 2.858986 1.104210 4.007561 5.591801 6.070365 12.198647 6.644663 11.466940 7.515530 14.264299 13.652389 9.429076 13.583213 10.098522 11.616473 10.271034 15.665599 14.366567 16.358110 15.745402 3.871630 2.707856 3.183298 1.799347 0.000000 2.680844 3.424938 11.244391 6.936516 13.081176 2.187952 2.800399 3.322831 3.523316 1.103411 3.412552 4.438328 4.852900 10.961435 5.482864 10.375733 6.201898 13.131962 12.402796 8.232950 12.584108 9.049764 10.264905 8.921170 14.526566 13.482827 15.318606 14.828850 4.353999 3.872560 3.787969 1.794866 1.789675 0.000000 3.371595 2.890926 11.220178 6.574158 12.570358 3.470931 2.260527 2.213324 4.467550 4.465652 1.087949 2.978600 4.311539 10.577215 2.856791 10.181849 5.512786 12.918222 12.021752 7.844761 12.529091 8.886313 9.686940 8.306252 14.315332 13.564057 15.234529 14.882105 4.284500 4.882559 5.379174 5.375946 4.884253 4.279114 0.000000 2.340946 5.893903 6.983715 2.536655 8.942751 3.839298 4.633719 2.616866 4.461348 4.476520 4.001609 2.123960 1.096811 6.699726 3.539389 6.056179 2.199414 8.868874 8.171390 3.891176 8.331471 4.699261 6.126818 4.789864 10.284570 9.305077 11.093340 10.646966 4.403231 5.537071 4.373370 4.384707 5.549768 4.433837 4.759609 0.000000 4.631978 6.582048 8.394921 4.007291 8.924651 5.838542 5.528504 3.483466 6.725390 6.755859 4.119930 2.186900 2.731783 7.202095 1.101368 7.156488 2.737243 9.629139 8.550200 4.843614 9.528101 6.112983 6.135119 4.856278 10.959483 10.740035 12.029172 11.925549 6.337224 7.600663 7.185967 7.210500 7.631465 6.393604 3.936937 3.818353 0.000000 4.167541 5.410079 9.847138 5.210509 10.433950 5.078083 4.486574 2.870340 6.233075 5.817217 3.082103 2.175088 3.252268 8.702961 1.106150 8.618696 3.826205 11.163244 10.074477 6.218668 11.028733 7.494820 7.604407 6.282978 12.510090 12.226251 13.579523 13.445376 6.044779 6.958801 6.841157 6.463607 6.571650 5.297139 2.730627 4.155067 1.781100 0.000000 4.115912 5.234212 9.520132 5.060653 10.503429 4.980178 4.331544 2.781910 5.767352 6.111148 2.910911 2.172515 3.318366 8.645527 1.105229 8.403103 3.972405 10.993125 10.029727 6.120829 10.736950 7.236656 7.706716 6.401511 12.348872 11.848239 13.329574 13.095897 5.280303 6.494158 6.443735 6.748285 6.820143 5.899152 2.508629 4.201941 1.782455 1.779814 0.000000 4.718782 7.888995 6.315238 2.119042 6.999472 6.205204 6.653005 4.400335 7.061488 6.659276 5.633406 3.152218 2.157621 5.123702 3.657262 5.046808 1.112449 7.554603 6.517239 2.726143 7.438017 4.040764 4.139237 2.802298 8.908199 8.670592 9.961044 9.851258 6.959934 8.103088 7.046813 6.641772 7.736771 6.257161 6.006417 2.690293 3.233538 4.066949 4.638181 0.000000 4.888042 7.735581 6.364151 2.126741 7.073287 6.349145 6.534124 4.233249 7.049390 7.167993 5.326258 2.786466 2.186301 5.189732 2.817613 5.100527 1.106934 7.619319 6.586808 2.770420 7.493890 4.081483 4.209113 2.866835 8.975008 8.721891 10.023824 9.907041 6.681729 8.076289 7.203395 7.314497 8.186767 6.895534 5.500906 3.106182 2.082112 3.564546 3.543889 1.800174 0.000000 6.600129 10.071354 2.597019 2.574784 5.849500 7.948752 8.852017 6.876123 7.945031 8.639878 8.195387 6.001189 4.759937 3.465109 6.850819 2.175921 4.052779 4.862977 4.706875 2.178372 4.002784 1.092144 3.921908 3.457845 6.240699 4.841786 6.814151 6.213256 7.583190 9.022642 7.502696 8.226821 9.670845 8.781120 8.803010 4.515870 6.444785 7.733182 7.343502 4.504795 4.530515 0.000000 9.189680 12.389191 4.619924 4.668168 2.563954 10.709211 11.153133 8.840739 11.307895 11.261553 10.026079 7.447105 6.477216 2.151278 7.452642 3.414157 4.981981 4.162955 2.699598 3.444076 4.891603 3.924388 1.095028 2.180277 5.176642 6.296116 6.510131 6.983051 10.999532 12.397368 11.166992 11.115712 12.353353 10.923420 10.222121 6.937130 6.514623 7.954685 8.178206 4.690735 4.763027 5.016504 0.000000 6.828363 9.918924 5.313574 2.791744 4.963363 8.337232 8.693405 6.382328 9.051249 8.920972 7.543820 4.975238 4.083673 3.446259 5.010449 3.909443 2.593579 5.935309 4.686643 2.202115 6.155138 3.461589 2.162539 1.092954 7.196905 7.520639 8.391048 8.527996 8.778077 10.117416 9.023341 8.888877 9.995615 8.553593 7.743004 4.690092 4.146113 5.507023 5.817308 2.311289 2.372204 4.368223 2.509622 0.000000 13.122792 16.568400 4.626789 8.365648 2.558935 14.595194 15.313505 13.080543 14.828120 15.150828 14.363208 11.823677 10.667497 4.159432 12.077768 4.897692 9.308875 2.154661 2.702308 6.983106 3.418175 6.294877 5.175323 6.511468 1.095046 3.931223 2.190769 3.452834 14.459971 15.924605 14.432418 14.757402 16.240859 15.021092 14.707031 10.806758 11.200057 12.750821 12.672268 9.198590 9.269380 6.991066 5.075031 7.328895 0.000000 11.115885 14.553027 2.579525 7.106841 5.839361 12.362576 13.370164 11.489872 12.123023 12.974371 12.791299 10.625536 9.388090 4.843945 11.370708 3.982579 8.530831 3.454778 4.696470 6.190219 2.167165 4.814104 6.216331 6.799084 3.930101 1.093713 3.460299 2.192001 11.737440 13.132161 11.508954 12.393746 13.961046 13.194338 13.395804 9.108683 10.826093 12.262768 11.804503 8.796322 8.840111 4.636646 6.971147 7.892007 5.024386 0.000000 14.420594 17.913375 5.312657 9.820005 4.978071 15.818845 16.674304 14.549240 15.839553 16.383132 15.858111 13.414143 12.200227 5.938008 13.834771 6.158626 10.979366 3.448091 4.699820 8.529514 3.905990 7.515345 7.203828 8.400946 2.172425 3.445263 1.094609 2.184746 15.454207 16.905948 15.325464 15.879212 17.441942 16.391243 16.299284 12.175856 13.040018 14.601344 14.363487 10.984017 11.048368 7.908701 7.342690 9.349749 2.535717 4.364332 0.000000 13.540080 17.004516 4.555353 9.300197 6.203210 14.826246 15.805472 13.850428 14.632864 15.409941 15.159291 12.892248 11.651725 6.182890 13.521181 5.809145 10.647998 3.934036 5.420609 8.207182 3.419984 6.935932 7.595173 8.504288 3.437167 2.166955 2.186017 1.095275 14.242940 15.649372 14.023168 14.823772 16.414583 15.574486 15.712999 11.449564 12.870666 14.380188 13.978236 10.807619 10.860587 6.979034 8.074806 9.566493 4.362223 2.524529 2.515085 0.000000 C23H20O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.24309999999974 AuxInfo=1/0/N:15,9,10,27,28,25,26,24,23,13,17,22,11,12,20,18,14,21,8,16,7,19,6,2,5,4,3,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:48OO1OOO1CC3C3CCC3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s1;s6;s6;s7s8;s8;s12;;s12;s3s14;s4s13;;s5s14s18;s4;s3s18;s16s20;s14;s20s23;s18;s21;s25;s26s27;s9;s9;s9;s10;s10;s10;s11;s13;s15;s15;s15;s17;s17;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5348289 0.0464531 0.0436053 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= 21736 NPrTT= 112276 LenC2= 14971 LenP2D= 46025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 4.37D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 293 293 293 293 293 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1262.45373392081 -1261.72417801302 0.729555907791 -1260.58719623191 1.136981781105 -1262.67335011857 -2.086153886653 -1262.87177649103 -0.198426372468 -1262.90951936747 -0.037742876438 -1262.94188058470 -0.032361217226 -1262.94393998818 -0.002059403483 -1262.94416067723 -0.000220689053 -1262.94420182303 -0.000041145793 -1262.94421212891 -0.000010305880 -1262.94430460669 -0.000092477781 -1262.94429738061 0.000007226083 -1262.94430571208 -0.000008331471 -1262.94430577936 -0.000000067282 -1262.94430589508 -0.000000115723 -1262.94430590838 -0.000000013303 -1262.94430591037 -0.000000001983 -1262.94430591051 -0.000000000145 -1262.94430591056 -0.000000000045 -1262.94430591 20 1.256868489926e+03 -7.465522982632e+03 2.685242411485e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1335819254. IVT= 330854 IEndB= 330854 NGot= 2818572288 MDV= 1499290955 LenX= 1499290955 LenY= 1499188114 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 2818571484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1335502835. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.19D-14 1.00D-09 XBig12= 1.34D+03 1.62D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.19D-14 1.00D-09 XBig12= 5.47D+02 3.45D+00. 144 vectors produced by pass 2 Test12= 2.19D-14 1.00D-09 XBig12= 1.43D+00 1.71D-01. 144 vectors produced by pass 3 Test12= 2.19D-14 1.00D-09 XBig12= 8.83D-04 2.83D-03. 112 vectors produced by pass 4 Test12= 2.19D-14 1.00D-09 XBig12= 1.32D-07 2.13D-05. 21 vectors produced by pass 5 Test12= 2.19D-14 1.00D-09 XBig12= 1.35D-11 2.92D-07. 2 vectors produced by pass 6 Test12= 2.19D-14 1.00D-09 XBig12= 3.53D-15 4.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 711 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 303.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 503.477 16.454 265.868 11.535 -8.222 141.096 893.938 0.643 560.361 66.051 -36.301 236.525 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4328.400S 2017-08-26T23:41:05.000+02:00 -18.83773 -18.81637 -18.81288 -18.74855 -18.74325 -9.99578 -9.99563 -9.99316 -9.99173 -9.98794 -9.98501 -9.98362 -9.98021 -9.95086 -9.93532 -9.93107 -9.92954 -9.92937 -9.92909 -9.92788 -9.92527 -9.92353 -9.92148 -9.92035 -9.91905 -9.91477 -9.90201 -9.90146 -1.02269 -0.99784 -0.99314 -0.93921 -0.93727 -0.80747 -0.79530 -0.77959 -0.73767 -0.73189 -0.72107 -0.71881 -0.70393 -0.68600 -0.67735 -0.64179 -0.63957 -0.60921 -0.60752 -0.58802 -0.56251 -0.55322 -0.53548 -0.52496 -0.52067 -0.51465 -0.49124 -0.47932 -0.46420 -0.45504 -0.45366 -0.44120 -0.44094 -0.42286 -0.42024 -0.41553 -0.41343 -0.40674 -0.40320 -0.39930 -0.39597 -0.39512 -0.38465 -0.36959 -0.36602 -0.36336 -0.36286 -0.35919 -0.35842 -0.35595 -0.35258 -0.34291 -0.34164 -0.33772 -0.33352 -0.32800 -0.32696 -0.32247 -0.32009 -0.31956 -0.30925 -0.30038 -0.28764 -0.25415 -0.25054 -0.24236 -0.21879 -0.21670 -0.21424 -0.20317 -0.19954 -0.10921 -0.10209 -0.06004 -0.05041 -0.04169 -0.03057 0.00982 0.02723 0.03583 0.03946 0.04868 0.06025 0.07930 0.08274 0.08525 0.09163 0.10208 0.10935 0.11235 0.11578 0.12095 0.12281 0.12433 0.12583 0.12796 0.13541 0.13726 0.13912 0.14260 0.14556 0.14876 0.15934 0.16507 0.16786 0.17037 0.17291 0.17648 0.18246 0.18911 0.19115 0.19372 0.19766 0.20048 0.20440 0.20521 0.21410 0.21843 0.22510 0.23516 0.23634 0.24499 0.25263 0.25685 0.26072 0.26536 0.27085 0.27515 0.27603 0.28001 0.28387 0.28776 0.29306 0.29610 0.30257 0.30507 0.30871 0.31201 0.31778 0.32088 0.32599 0.32739 0.33008 0.33386 0.33799 0.34669 0.35212 0.35370 0.35883 0.36355 0.36436 0.36866 0.37029 0.37405 0.37922 0.38301 0.38479 0.38858 0.39337 0.39691 0.40195 0.40916 0.41243 0.41983 0.42229 0.42765 0.43387 0.44692 0.45037 0.45192 0.45620 0.46209 0.46938 0.47476 0.47657 0.48270 0.48509 0.49837 0.50542 0.51479 0.52142 0.53348 0.54644 0.55788 0.56844 0.58437 0.59142 0.59583 0.60130 0.60296 0.61045 0.62082 0.62512 0.63332 0.65395 0.67217 0.68221 0.69016 0.70032 0.74113 0.75319 0.76782 0.77228 0.77735 0.78416 0.80618 0.81846 0.82666 0.84071 0.85253 0.85919 0.86379 0.86794 0.88436 0.89170 0.90041 0.90709 0.91484 0.92613 0.94006 0.94669 0.94987 0.95354 0.96544 0.96900 0.99097 0.99875 1.00228 1.01973 1.02513 1.04279 1.05891 1.06321 1.07027 1.08597 1.08892 1.09414 1.09596 1.12405 1.12653 1.14471 1.14852 1.16016 1.17436 1.17818 1.19536 1.20789 1.21542 1.22798 1.23608 1.27514 1.29098 1.30283 1.31916 1.33379 1.36349 1.41682 1.45886 1.47712 1.68317 1.71942 1.74546 1.80041 1.81130 22.23219 22.32747 22.41540 22.47169 22.48557 22.51568 22.53193 22.54815 22.55073 22.56642 22.58457 22.60165 22.60954 22.61757 22.63260 22.66008 22.66566 22.69761 22.70769 22.70965 22.74074 22.76592 22.77527 41.52142 41.55064 41.55419 41.56352 41.56445 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.288446 -0.219452 -0.272487 -0.259687 -0.246186 0.173315 0.135194 0.278702 -0.690816 -0.691462 -0.494687 0.266777 -0.286770 0.174672 -0.798355 0.238783 -0.369346 0.182398 0.063635 0.386718 0.169873 -0.532970 -0.366649 -0.363116 -0.352575 -0.349930 -0.250788 -0.209814 0.234169 0.241239 0.229646 0.229788 0.241663 0.232292 0.274678 0.284324 0.222567 0.244030 0.243297 0.229661 0.226280 0.288233 0.279421 0.254964 0.280282 0.263679 0.236647 0.236611 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 O O O O O C C C C C C C C C C C C C C C C C C C C C C C -0.288446 -0.219452 -0.272487 -0.259687 -0.246186 0.173315 0.135194 0.278702 0.014237 0.012281 -0.220009 0.266777 -0.002446 0.174672 -0.088461 0.238783 0.086595 0.182398 0.063635 0.386718 0.169873 -0.244737 -0.087228 -0.108151 -0.072293 -0.086251 -0.014141 0.026797 0.00000 4.11091759e-01 3.01395306e-01 1.27528308e-01 5.03477209e+02 1.64540547e+01 2.65867521e+02 1.15353642e+01 -8.22205461e+00 1.41095958e+02 -4.6405 -0.0008 -0.0002 0.0013 2.5865 4.8769 11.4659 17.1595 24.4500 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.3440 16.9705 24.4118 42.0011 58.0652 77.0757 85.0439 100.8634 104.0424 120.2482 134.4486 139.7335 167.9439 180.1103 194.7124 207.0453 219.6864 226.7728 243.8858 262.6945 279.8073 282.9443 284.8594 300.6047 302.6863 358.5133 369.9817 393.9432 415.8891 428.6320 433.7439 459.7748 468.6717 485.9795 522.3103 524.0434 554.9941 574.5069 597.8876 606.9456 613.6102 640.3448 657.2614 664.3709 665.1460 684.4462 704.5745 707.4180 717.5262 748.7933 769.3224 792.2336 803.8143 821.5698 827.9399 831.0316 860.5983 870.5941 884.2244 888.3783 901.6757 927.5879 939.9109 944.1068 960.8759 973.4239 979.2187 983.2052 1001.2850 1001.9864 1002.6348 1025.7367 1045.3033 1057.5473 1090.0659 1099.3812 1105.6793 1132.8982 1147.9606 1162.6022 1167.0565 1179.1566 1196.5386 1199.1079 1205.2303 1217.9647 1226.8532 1249.9332 1254.9297 1270.5408 1303.5731 1315.2176 1344.7808 1373.5080 1380.9454 1389.5311 1394.2506 1397.7480 1406.2377 1440.2657 1448.3975 1453.4751 1460.1346 1460.6576 1462.5284 1469.5731 1470.7841 1476.1162 1482.8591 1486.7960 1550.3493 1560.0117 1561.8896 1596.3074 1613.8736 1617.1867 1639.2576 1667.5092 2937.9390 2986.8043 2994.1542 2996.0785 3020.6233 3063.8244 3098.3954 3099.7110 3102.4718 3103.9385 3104.1243 3139.6347 3143.9642 3152.0640 3152.1259 3166.0513 3175.7742 3176.7209 3185.8782 3229.2527 4.3967 6.6694 6.0205 5.2137 4.3325 3.9887 5.9805 4.6212 4.7260 1.0562 4.5165 5.7838 5.2654 3.6037 1.2460 2.1875 5.4143 1.2915 4.1750 3.4072 4.2654 2.9383 2.7481 6.4964 5.3764 5.6247 4.7728 3.3949 5.8074 3.5330 4.4242 3.0504 3.3337 7.2723 7.0466 3.6816 3.8842 7.9032 5.5351 5.7299 6.1515 3.9692 4.8106 3.3296 6.3678 6.1068 2.5083 4.2784 3.6620 7.0862 1.6008 1.8186 3.5608 1.6807 6.3731 1.8863 2.1625 1.5841 1.4974 3.1868 3.7614 6.3787 1.4325 2.1232 2.6104 1.3588 1.3531 3.2208 1.3376 1.6356 1.3721 2.0039 1.4857 2.1272 2.8823 1.8769 1.9793 2.5685 1.7770 1.2026 2.3810 1.8128 1.2698 4.5850 2.6775 1.9857 1.8286 2.7611 4.0565 1.4913 2.0255 2.3179 1.7701 1.2041 2.2885 1.3263 3.0912 9.3725 1.3283 3.6875 2.7612 1.0487 1.2195 1.0528 2.5632 1.0710 1.0659 1.0758 1.0543 2.7872 10.3926 7.6269 8.0277 8.6285 6.9586 10.4904 7.6548 7.0992 1.0616 1.0386 1.0343 1.0348 1.0978 1.0976 1.1003 1.1016 1.1000 1.0997 1.0981 1.0861 1.0897 1.0889 1.0898 1.0955 1.0950 1.0999 1.0929 1.0975 0.0003 0.0011 0.0021 0.0054 0.0086 0.0140 0.0255 0.0277 0.0301 0.0090 0.0481 0.0665 0.0875 0.0689 0.0278 0.0552 0.1540 0.0391 0.1463 0.1385 0.1968 0.1386 0.1314 0.3459 0.2902 0.4259 0.3849 0.3104 0.5918 0.3824 0.4904 0.3799 0.4314 1.0119 1.1326 0.5957 0.7049 1.5369 1.1658 1.2437 1.3646 0.9589 1.2244 0.8659 1.6599 1.6855 0.7336 1.2615 1.1108 2.3409 0.5582 0.6725 1.3555 0.6684 2.5739 0.7675 0.9436 0.7074 0.6898 1.4819 1.8018 3.2336 0.7456 1.1150 1.4200 0.7586 0.7645 1.8344 0.7901 0.9675 0.8127 1.2422 0.9565 1.4017 2.0179 1.3366 1.4257 1.9423 1.3798 0.9577 1.9107 1.4851 1.0711 3.8843 2.2915 1.7355 1.6216 2.5416 3.7639 1.4183 2.0279 2.3624 1.8860 1.3383 2.5714 1.5087 3.5405 10.7885 1.5476 4.5067 3.4129 1.3053 1.5318 1.3234 3.2303 1.3627 1.3585 1.3811 1.3659 3.6301 14.7175 10.9359 11.5384 12.9545 10.6785 16.1645 12.1194 11.6305 5.3990 5.4588 5.4632 5.4728 5.9017 6.0706 6.2235 6.2360 6.2382 6.2422 6.2338 6.3078 6.3462 6.3744 6.3798 6.4700 6.5070 6.5395 6.5359 6.7434 0.2930 0.4966 0.5827 2.9384 1.7528 2.8660 1.1623 0.7833 4.2481 1.0511 2.3138 1.8205 0.9865 1.2368 0.0293 0.7748 1.2607 2.8711 1.5848 2.4619 1.1443 0.3109 2.0779 5.5334 5.2504 2.3450 2.0050 4.4676 2.5341 2.8304 3.3142 0.5499 3.6636 10.5448 13.9969 6.1788 13.9136 8.9904 2.3202 27.3858 0.4576 3.9903 6.9185 22.5902 1.5910 2.8792 2.8399 1.4347 0.1132 5.2701 103.6997 0.0932 42.2770 55.7684 1.7783 15.0911 1.8945 42.2140 0.7377 5.8511 28.4182 0.0073 2.0190 9.5734 21.5464 2.2498 3.4218 196.1082 1.0580 29.2254 8.8876 12.8924 0.4584 33.2875 49.2455 76.2303 209.8967 11.8360 188.4124 17.3335 129.1304 42.0886 14.0783 10.9936 126.3378 88.0115 23.4243 13.6318 181.0807 43.0604 61.6161 176.5248 33.6403 22.1531 4.3565 78.0950 155.5161 30.8892 15.7655 191.5140 91.7848 9.8548 17.1846 0.7720 7.7311 13.2324 13.5922 19.7460 9.5586 21.7465 83.7688 189.3759 202.5890 193.7149 487.3323 220.3297 184.0164 5.6244 28.1719 16.1924 14.4015 13.9897 25.8629 12.7216 3.3352 10.5674 22.5535 18.9307 31.1440 3.8769 0.9835 2.5887 2.3643 14.3090 22.3261 16.1884 0.7485 1.0571 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 -0.04 0.08 0.02 0.05 -0.07 -0.01 -0.02 -0.09 0.00 -0.02 -0.03 0.00 0.04 0.18 0.00 -0.03 0.08 0.02 0.03 -0.04 0.01 0.02 -0.04 0.03 0.03 0.18 -0.05 -0.15 0.08 0.03 0.06 -0.11 0.01 0.02 -0.06 0.00 -0.02 0.02 0.00 0.01 0.06 0.03 0.08 -0.18 -0.01 -0.01 -0.03 0.00 -0.01 0.03 -0.01 0.01 0.02 0.00 0.02 0.09 0.00 -0.01 0.00 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