Gaussian 09 GINC-KIMIK2070 CBGUSER 000209662 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.18739999999985 0 1 AuxInfo=1/0/N:20,19,17,18,11,12,14,15,7,8,10,9,6,16,13,4,5,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,14.3,15.3,19.1/rA:43OO1NCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s4s5;s4;s5;s3s8;s3;s7;s10s11;s5;s13;s13;s1s2;s14;s15;s17s18;s16;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22356.inp" -scrdir="/scratch/" chk=000209662.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000209662 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 16 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 20 5 16 16 4 9 10 6 7 21 6 8 13 22 23 11 24 25 9 26 27 28 29 12 30 31 12 32 33 34 35 14 15 17 36 18 37 20 19 38 19 39 40 41 42 43 1.4827 1.3717 1.2072 1.5074 1.5029 1.5028 1.5447 1.5444 1.1222 1.5377 1.5311 1.5212 1.1066 1.1094 1.5321 1.1045 1.1085 1.533 1.1105 1.1119 1.1124 1.1118 1.5363 1.1122 1.1117 1.5326 1.1062 1.1057 1.1088 1.1047 1.4012 1.4034 1.3983 1.0903 1.3966 1.0906 1.4935 1.3978 1.0887 1.3988 1.0884 1.0882 1.101 1.1008 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 9 3 3 3 6 6 7 1 1 1 6 6 8 4 4 4 5 5 22 4 4 4 11 11 24 5 5 5 9 9 26 3 3 3 8 8 28 3 3 3 12 12 30 7 7 7 12 12 32 10 10 10 11 11 34 5 5 14 13 13 17 13 13 18 1 1 2 14 14 19 15 15 19 17 17 18 16 16 16 41 41 42 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 16 9 10 10 6 7 21 7 21 21 6 8 13 8 13 13 5 22 23 22 23 23 11 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 12 30 31 30 31 31 12 32 33 32 33 33 11 34 35 34 35 35 14 15 15 17 36 36 18 37 37 2 20 20 19 38 38 19 39 39 18 40 40 41 42 43 42 43 43 122.4922 110.3715 111.3451 109.1727 109.2899 109.8166 111.1195 109.1564 108.2688 109.1515 101.706 110.3854 107.8929 111.32 110.396 114.3487 112.4312 109.4126 109.9478 109.87 108.301 106.7112 111.2243 109.6938 109.5285 110.4366 109.3832 106.4551 111.5255 109.1888 110.4049 109.2256 110.0744 106.2719 109.9198 112.8519 108.0678 109.6358 109.1237 107.135 110.458 107.384 112.6753 109.3481 109.7665 107.0814 109.6295 110.3668 110.1169 110.3237 110.2536 106.1024 110.7623 109.3664 109.7591 109.6747 110.7062 106.4717 121.0725 119.5467 119.343 120.2254 120.3214 119.4531 120.358 119.5241 120.1176 123.925 108.0951 127.9785 120.2174 119.7669 120.0155 120.0893 119.9156 119.9951 119.7632 120.129 120.1078 110.4678 112.5004 110.6501 107.8646 107.1102 108.0456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 16 16 16 5 5 9 9 9 10 10 10 4 4 4 10 10 10 4 4 4 9 9 9 3 3 3 7 7 7 21 21 21 3 3 3 6 6 6 21 21 21 1 1 1 8 8 8 13 13 13 1 1 1 6 6 6 13 13 13 1 1 6 6 8 8 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 3 3 3 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 5 5 15 15 5 5 14 14 13 13 36 36 13 13 37 37 1 1 1 2 2 2 14 14 38 38 15 15 39 39 1 1 1 1 1 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 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 5 5 5 16 16 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 19 6 8 13 2 20 6 7 21 6 7 21 8 28 29 8 28 29 12 30 31 12 30 31 5 22 23 5 22 23 5 22 23 11 24 25 11 24 25 11 24 25 4 22 23 4 22 23 4 22 23 9 26 27 9 26 27 9 26 27 14 15 14 15 14 15 12 32 33 12 32 33 12 32 33 3 28 29 3 28 29 3 28 29 11 34 35 11 34 35 11 34 35 10 34 35 10 34 35 10 34 35 17 36 17 36 18 37 18 37 19 38 19 38 19 39 19 39 41 42 43 41 42 43 18 40 18 40 17 40 17 40 -171.4081 -53.1721 72.431 2.6007 -177.8084 -60.8832 179.4028 58.5379 177.7012 57.9872 -62.8777 62.46 -60.2636 -178.5439 -174.844 62.4324 -55.8478 -58.6273 -177.7923 64.5378 179.261 60.096 -57.5739 55.0908 177.4583 -65.6543 175.2108 -62.4217 54.4657 -66.0771 56.2904 173.1779 -57.013 -179.4829 64.0185 -176.8084 60.7217 -55.7769 65.0315 -57.4384 -173.937 66.919 -55.1897 -171.3936 -50.6446 -172.7533 71.0428 -178.7635 59.1278 -57.0761 -60.8764 178.322 61.8346 51.2951 -69.5065 174.0061 177.2576 56.456 -60.0315 -154.2801 27.9718 95.385 -82.363 -31.0584 151.1935 56.2421 -65.4768 177.7121 178.282 56.5631 -60.2479 -64.8746 173.4065 56.5955 -57.2553 67.3461 -175.6017 63.5248 -171.8738 -54.8216 179.8448 -55.5539 61.4983 57.5871 -63.4047 -179.8672 175.5544 54.5626 -61.8999 -67.2526 171.7557 55.2931 -56.2372 64.572 -178.23 65.5075 -173.6833 -56.4853 -177.6251 -56.8159 60.3821 -178.3837 1.7422 -0.6312 179.4947 178.5145 -1.6723 0.7272 -179.4596 0.1783 -179.6767 -179.9465 0.1984 -0.369 179.6113 179.8189 -0.2008 117.2091 -3.3899 -124.3492 -63.2215 176.1795 55.2202 0.1857 -179.774 -179.9596 0.0807 -0.0905 179.8692 179.9293 -0.1111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 12576 LenP2D= 40335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 8.61D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 55 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00260 0.00463 0.00529 0.00569 0.00633 0.00682 0.00997 0.01138 0.01610 0.01767 0.02040 0.02077 0.02102 0.02108 0.02116 0.02119 0.02122 0.02135 0.02421 0.02559 0.02763 0.03110 0.03802 0.03905 0.03961 0.04326 0.04394 0.04552 0.04792 0.04885 0.04941 0.05101 0.05143 0.05488 0.05757 0.05798 0.05899 0.05956 0.06838 0.07143 0.07378 0.07760 0.07855 0.07900 0.08038 0.08142 0.08229 0.08461 0.09069 0.09115 0.09441 0.10574 0.11080 0.11137 0.11981 0.13680 0.14501 0.14967 0.15137 0.15677 0.15833 0.15992 0.16000 0.16009 0.16016 0.16183 0.16303 0.18273 0.19901 0.20358 0.21288 0.21927 0.21991 0.22256 0.23677 0.25211 0.25970 0.26466 0.26989 0.27202 0.28099 0.28377 0.28655 0.28807 0.29366 0.29650 0.30287 0.31099 0.31331 0.31651 0.32018 0.32145 0.32373 0.32388 0.32411 0.32583 0.32695 0.32730 0.32757 0.32926 0.33023 0.33081 0.33165 0.33181 0.33251 0.33464 0.33637 0.33812 0.34726 0.34973 0.35004 0.35121 0.35330 0.38022 0.41395 0.41876 0.43893 0.45079 0.46056 0.46472 0.49623 0.69247 RFO step: Lambda=-5.39820862D-09. 1 2 3 0.00118885 0.00000300 0.00000000 0.00000292 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 2.89364 2.64021 2.36447 2.82160 2.80645 2.80803 2.91826 2.92083 2.12065 2.92458 2.91718 2.89926 2.08863 2.09155 2.91750 2.09314 2.09490 2.90470 2.09073 2.08288 2.11783 2.09062 2.90962 2.09163 2.12366 2.91918 2.09730 2.09110 2.09233 2.09198 2.67549 2.68396 2.67048 2.06714 2.66503 2.07166 2.86604 2.66902 2.07092 2.67320 2.07113 2.07072 2.08919 2.08248 2.07897 2.09430 1.94679 1.95463 1.93164 1.92404 1.92367 1.91651 1.91959 1.88801 1.89138 1.78768 1.92295 1.88933 1.89610 1.94032 2.01403 1.98706 1.90561 1.90291 1.91107 1.87507 1.87903 1.95165 1.90076 1.89340 1.93076 1.90903 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0.00002 0.00001 -0.00005 -0.00004 -0.00004 0.00002 0.00003 0.00003 0.00007 0.00009 0.00008 0.00002 0.00001 0.00000 -0.00002 -0.00003 -0.00004 -0.00006 -0.00002 -0.00004 -0.00005 -0.00001 -0.00003 -0.00007 -0.00003 -0.00005 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 0.00006 0.00005 0.00005 0.00014 0.00009 0.00010 0.00009 0.00004 0.00005 0.00012 0.00007 0.00008 -0.00012 -0.00010 -0.00010 -0.00008 -0.00006 -0.00006 -0.00009 -0.00007 -0.00007 0.00024 0.00037 0.00025 0.00037 0.00024 0.00036 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 0.00003 0.00002 -0.00009 -0.00010 -0.00005 -0.00002 0.00007 0.00010 0.00003 0.00003 0.00005 0.00004 0.00001 0.00000 -0.00003 -0.00003 0.00084 0.00082 0.00092 0.00079 0.00077 0.00087 0.00004 -0.00001 0.00005 0.00000 -0.00006 -0.00001 -0.00006 -0.00001 0.00010 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00006 0.00002 -0.00005 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00006 0.00006 -0.00001 0.00001 0.00003 0.00003 -0.00004 0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00005 0.00002 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00004 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00025 0.00023 0.00000 0.00014 -0.00030 0.00016 -0.00027 -0.00021 -0.00023 0.00045 0.00074 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00007 0.00006 0.00005 0.00008 0.00007 0.00006 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00012 -0.00005 -0.00008 -0.00012 -0.00005 -0.00008 -0.00013 -0.00006 -0.00009 0.00003 0.00002 0.00003 0.00003 0.00002 0.00002 0.00004 0.00003 0.00004 0.00019 0.00011 0.00014 0.00017 0.00009 0.00012 0.00011 0.00003 0.00006 -0.00012 -0.00004 -0.00007 -0.00011 -0.00003 -0.00006 -0.00005 0.00002 0.00000 0.00004 0.00019 0.00010 0.00025 0.00001 0.00016 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00004 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 0.00002 0.00001 0.00001 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00008 0.00009 -0.00007 -0.00006 -0.00009 -0.00005 0.00005 0.00010 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00547 0.00531 0.00495 0.00576 0.00560 0.00525 0.00005 -0.00001 0.00004 -0.00002 -0.00006 0.00000 -0.00006 -0.00001 2.89374 2.64021 2.36447 2.82160 2.80644 2.80800 2.91826 2.92083 2.12064 2.92457 2.91718 2.89925 2.08863 2.09156 2.91750 2.09313 2.09490 2.90471 2.09074 2.08286 2.11781 2.09062 2.90962 2.09163 2.12366 2.91919 2.09730 2.09110 2.09233 2.09198 2.67550 2.68396 2.67048 2.06714 2.66503 2.07166 2.86602 2.66901 2.07092 2.67320 2.07113 2.07072 2.08924 2.08242 2.07899 2.09425 1.94679 1.95463 1.93164 1.92406 1.92367 1.91652 1.91957 1.88801 1.89138 1.78766 1.92296 1.88927 1.89616 1.94032 2.01405 1.98709 1.90564 1.90287 1.91109 1.87504 1.87900 1.95166 1.90077 1.89339 1.93076 1.90902 1.87633 1.94684 1.87882 1.92732 1.88314 1.92892 1.89691 1.94557 1.94365 1.88653 1.91449 1.90280 1.86857 1.94828 1.88409 1.93584 1.92394 1.90072 1.86940 1.91598 1.91160 1.92759 1.90795 1.93278 1.86723 1.92371 1.90120 1.91071 1.91341 1.93396 1.88007 2.13758 2.07648 2.06859 2.10654 2.09844 2.07808 2.11018 2.08399 2.08889 2.17688 1.91559 2.19058 2.10069 2.08836 2.09410 2.09662 2.09196 2.09461 2.08372 2.09986 2.09959 1.90769 1.93670 1.91418 1.87908 1.89584 1.92949 -3.11538 -1.10044 1.11670 0.06679 -3.05843 -0.98780 -3.11008 1.09070 3.11953 0.99725 -1.08516 1.03599 -1.10843 3.12688 -3.05853 1.08023 -0.96764 -1.02391 -3.14101 1.09916 3.07504 0.95794 -1.08508 0.94559 3.08710 -1.14759 3.07030 -1.07137 0.97713 -1.15019 0.99132 3.03982 -0.96954 -3.10865 1.13727 -3.09448 1.04960 -0.98767 1.12809 -1.01102 -3.04829 1.12865 -1.00988 -3.04573 -0.90565 -3.04417 1.20316 -3.14017 1.00450 -1.03135 -1.02738 -3.09007 1.12481 0.91801 -1.14468 3.07020 3.11012 1.04743 -1.02088 -2.33546 0.84153 1.99722 -1.10897 -0.17200 3.00499 0.95268 -1.14230 3.08875 3.07458 0.97960 -1.07253 -1.14501 3.04319 0.99106 -1.00768 1.15334 -3.08892 1.05243 -3.06974 -1.02881 3.12423 -0.99794 1.04299 0.99246 -1.10750 3.12397 3.08626 0.98630 -1.06541 -1.15079 3.03243 0.98072 -0.94893 1.14367 -3.06666 1.14828 -3.04231 -0.96945 -3.08192 -0.98932 1.08353 -3.10117 0.05783 0.00518 -3.11901 3.10743 -0.05111 -0.00017 3.12448 -0.00443 -3.13676 3.11996 -0.01237 -0.00562 3.13544 -3.13022 0.01084 1.38464 -0.68508 -2.82186 -1.74041 2.47305 0.33627 -0.00140 -3.13727 3.13090 -0.00497 0.00637 -3.14094 -3.13469 0.00118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.010800 0.001189 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -5.321940e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 20 5 16 16 4 9 10 6 7 21 6 8 13 22 23 11 24 25 9 26 27 28 29 12 30 31 12 32 33 34 35 14 15 17 36 18 37 20 19 38 19 39 40 41 42 43 1.5312 1.3971 1.2512 1.4931 1.4851 1.4859 1.5443 1.5456 1.1222 1.5476 1.5437 1.5342 1.1053 1.1068 1.5439 1.1076 1.1086 1.5371 1.1064 1.1022 1.1207 1.1063 1.5397 1.1068 1.1238 1.5448 1.1098 1.1066 1.1072 1.107 1.4158 1.4203 1.4132 1.0939 1.4103 1.0963 1.5166 1.4124 1.0959 1.4146 1.096 1.0958 1.1055 1.102 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 4 9 3 3 3 6 6 7 1 1 1 6 6 8 4 4 4 5 5 22 4 4 4 11 11 24 5 5 5 9 9 26 3 3 3 8 8 28 3 3 3 12 12 30 7 7 7 12 12 32 10 10 10 11 11 34 5 5 14 13 13 17 13 13 18 1 1 2 14 14 19 15 15 19 17 17 18 16 16 16 41 41 42 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 16 9 10 10 6 7 21 7 21 21 6 8 13 8 13 13 5 22 23 22 23 23 11 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 12 30 31 30 31 31 12 32 33 32 33 33 11 34 35 34 35 35 14 15 15 17 36 36 18 37 37 2 20 20 19 38 38 19 39 39 18 40 40 41 42 43 42 43 43 119.9943 111.5428 111.992 110.675 110.2395 110.2179 109.808 109.9847 108.1753 108.3678 102.4264 110.1769 108.2507 108.6385 111.1723 115.3956 113.8502 109.1835 109.0286 109.4961 107.4335 107.6604 111.8215 108.9058 108.4838 110.6245 109.3792 107.5059 111.5448 107.6498 110.426 107.8988 110.5178 108.6837 111.4741 111.362 108.0902 109.6918 109.0226 107.0607 111.6288 107.9501 110.915 110.2336 108.9035 107.109 109.7773 109.5265 110.4428 109.3178 110.7396 106.9846 110.2206 108.9308 109.4761 109.6295 110.8078 107.7198 122.4758 118.9733 118.521 120.6961 120.232 119.0646 120.9052 119.4048 119.6828 124.7262 109.7528 125.5139 120.3609 119.654 119.9829 120.1271 119.8605 120.0124 119.3881 120.3133 120.2977 109.3169 110.9517 109.6745 107.655 108.641 110.5423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 16 16 16 5 5 9 9 9 10 10 10 4 4 4 10 10 10 4 4 4 9 9 9 3 3 3 7 7 7 21 21 21 3 3 3 6 6 6 21 21 21 1 1 1 8 8 8 13 13 13 1 1 1 6 6 6 13 13 13 1 1 6 6 8 8 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 3 3 3 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 5 5 15 15 5 5 14 14 13 13 36 36 13 13 37 37 1 1 1 2 2 2 14 14 38 38 15 15 39 1 1 1 1 1 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 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 5 5 5 16 16 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 6 8 13 2 20 6 7 21 6 7 21 8 28 29 8 28 29 12 30 31 12 30 31 5 22 23 5 22 23 5 22 23 11 24 25 11 24 25 11 24 25 4 22 23 4 22 23 4 22 23 9 26 27 9 26 27 9 26 27 14 15 14 15 14 15 12 32 33 12 32 33 12 32 33 3 28 29 3 28 29 3 28 29 11 34 35 11 34 35 11 34 35 10 34 35 10 34 35 10 34 35 17 36 17 36 18 37 18 37 19 38 19 38 19 39 19 39 41 42 43 41 42 43 18 40 18 40 17 40 17 -178.4827 -63.0386 63.9952 3.8009 -175.2773 -56.5956 -178.1944 62.493 178.7374 57.1386 -62.174 59.3541 -63.5118 179.1541 -175.2452 61.8888 -55.4453 -58.6646 -179.9654 62.9786 176.1883 54.8875 -62.1685 54.1851 176.8804 -65.7474 175.9223 -61.3824 55.9898 -65.8934 56.8019 174.1741 -55.5524 -178.1136 65.1594 -177.3024 60.1363 -56.5906 64.6322 -57.929 -174.656 64.6558 -57.8679 -174.5154 -51.8996 -174.4234 68.9292 -179.9244 57.5518 -59.0956 -58.8576 -177.0456 64.4507 52.6045 -65.5835 175.9128 178.2 60.012 -58.4917 -133.8141 48.2054 114.4265 -63.554 -9.8555 172.164 54.5858 -65.4483 176.9732 176.1612 56.1271 -61.4513 -65.6036 174.3623 56.7838 -57.7362 66.0803 -176.9835 60.3023 -175.8812 -58.945 179.0077 -57.1758 59.7604 56.8624 -63.456 178.9898 176.8285 56.5101 -61.0442 -65.9368 173.7449 56.1906 -54.3692 65.5276 -175.7067 65.7918 -174.3113 -55.5457 -176.5803 -56.6835 62.0822 -177.6886 3.308 0.3006 -178.7028 178.0482 -2.9252 -0.0129 179.0138 -0.2548 -179.7245 178.76 -0.7097 -0.3226 179.647 -179.3465 0.623 79.0208 -39.5566 -161.9644 -100.0485 141.3742 18.9663 -0.0832 -179.752 179.3848 -0.2841 0.3687 -179.9625 -179.6008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:20,19,17,18,11,12,14,15,7,8,10,9,6,16,13,4,5,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,14.3,15.3,19.1/rA:43OO1NCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s4s5;s4;s5;s3s8;s3;s7;s10s11;s5;s13;s13;s1s2;s14;s15;s17s18;s16;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.277542 0.000000 3.520970 4.832247 0.000000 2.901090 4.805450 1.507357 0.000000 1.482735 2.853275 2.940022 2.561917 0.000000 2.342702 4.278700 2.489307 1.544713 1.537712 0.000000 4.294562 6.321256 2.497156 1.544421 3.904086 2.517358 0.000000 2.474726 2.888083 2.485740 2.948388 1.531079 2.533918 4.355486 0.000000 2.974653 3.624436 1.502915 2.471457 2.533145 2.927023 3.835830 1.533030 0.000000 4.661506 5.873718 1.502771 2.485850 4.357890 3.839324 2.925701 3.809377 2.449604 0.000000 5.308203 7.189378 2.942450 2.538893 5.095162 3.888667 1.532144 5.261314 4.329553 2.525508 0.000000 5.643529 7.169641 2.496452 2.939137 5.267496 4.335294 2.504780 4.979967 3.819785 1.536263 1.532583 0.000000 2.428683 3.198003 4.337458 3.899175 1.521192 2.511773 5.025775 2.564903 3.912189 5.806609 6.372977 6.624054 0.000000 3.711124 4.002715 4.896001 4.757963 2.545131 3.401835 5.778616 2.964325 4.449228 6.387572 7.120724 7.186039 1.401219 0.000000 2.749751 3.563045 5.400932 4.663213 2.527644 3.264660 5.677957 3.809449 5.027504 6.810358 7.067355 7.552026 1.403379 2.420773 0.000000 1.371697 1.207190 4.448189 4.108849 2.503033 3.668759 5.564787 2.997712 3.504470 5.449522 6.432974 6.622177 3.105288 4.238272 3.267793 0.000000 4.818326 4.914385 6.273790 6.043617 3.828603 4.598672 6.960086 4.339384 5.840129 7.770162 8.367368 8.509142 2.427223 1.398321 2.792919 5.214596 0.000000 4.123575 4.562306 6.674533 5.969174 3.816824 4.498513 6.876968 4.954238 6.290651 8.120352 8.321891 8.819795 2.429223 2.795964 1.396606 4.461173 2.419063 0.000000 4.986367 5.154294 7.049141 6.562498 4.327967 5.051382 7.446187 5.170436 6.635382 8.543611 8.907757 9.248606 2.807192 2.424160 2.422013 5.309283 1.397800 1.398836 0.000000 2.320491 2.430386 5.344739 4.800797 3.749072 4.590490 6.114059 4.368228 4.562022 6.106626 6.827501 7.191897 4.354164 5.596844 4.163868 1.493498 6.474290 5.284511 6.344291 0.000000 2.574351 4.528423 2.179587 1.122248 2.845010 2.175415 2.186756 3.345226 2.733135 2.786442 2.823615 3.371846 4.232040 5.301873 4.774331 3.651169 6.563158 6.144714 6.924336 4.037591 0.000000 2.524012 4.665555 3.448265 2.178744 2.178482 1.106580 2.767825 3.487935 3.911591 4.653661 4.202765 4.971948 2.750675 3.814614 3.011200 3.874421 4.798390 4.189293 4.956151 4.541543 2.473351 0.000000 3.320246 5.009845 2.783951 2.187739 2.160248 1.109396 2.711522 2.852125 3.388482 4.156539 4.134198 4.465754 2.710712 3.164901 3.618184 4.577563 4.292299 4.637119 4.919466 5.620709 3.099310 1.778000 0.000000 4.421794 6.617296 3.454722 2.180570 4.215250 2.756793 1.104512 4.986015 4.643453 3.930460 2.179265 3.472678 5.165742 6.042337 5.555899 5.731661 7.104826 6.696727 7.396109 6.109617 2.497789 2.545755 3.042201 0.000000 4.852144 6.779523 2.773051 2.181429 4.135246 2.715026 1.108522 4.491835 4.158793 3.340932 2.168788 2.779763 5.068813 5.578385 5.834280 6.152011 6.697614 6.912489 7.296565 6.881149 3.103374 3.074085 2.436042 1.772685 0.000000 3.430197 3.808289 2.754396 3.385998 2.166807 2.850921 4.558334 1.110483 2.168990 4.097703 5.508311 5.109308 2.789456 2.680671 4.176470 4.029749 4.022585 5.140776 5.081668 5.435714 4.055965 3.866634 2.722951 5.261845 4.421256 0.000000 2.753328 2.205416 3.453646 3.951178 2.183503 3.499585 5.415106 1.111920 2.180992 4.622275 6.263619 5.921950 2.836470 3.122450 3.961843 2.742063 4.357432 4.991974 5.156646 4.176239 4.158324 4.331674 3.867741 6.005475 5.599619 1.778059 0.000000 2.690324 3.224837 2.189722 2.767774 2.840948 3.350934 4.193877 2.175753 1.112450 2.759765 4.552711 4.187418 4.261633 5.029462 5.160276 2.960367 6.380894 6.483287 7.008562 3.770050 2.555951 4.141965 4.075443 4.867896 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2.954665 5.318619 4.363503 2.526619 4.996388 3.820079 1.539703 1.544765 0.000000 2.483953 3.088030 4.400222 3.938904 1.534221 2.542458 5.070437 2.601595 3.946848 5.849976 6.434566 6.698030 0.000000 3.693419 3.574438 5.096086 4.953807 2.586700 3.616176 6.055040 2.971524 4.493767 6.559673 7.392794 7.452928 1.415811 0.000000 2.923985 3.730547 5.373903 4.567501 2.546004 3.124791 5.503593 3.903936 5.091289 6.769883 6.937709 7.474762 1.420293 2.437632 0.000000 1.397139 1.251224 4.566973 4.238419 2.536871 3.737945 5.691143 3.098922 3.641476 5.570761 6.591784 6.770136 3.063688 3.990138 3.466216 0.000000 4.835499 4.512248 6.464448 6.217332 3.881015 4.779701 7.203931 4.383250 5.906839 7.939139 8.614874 8.762109 2.458504 1.413156 2.815565 5.000769 0.000000 4.273980 4.633284 6.685773 5.914109 3.853773 4.420484 6.747854 5.061973 6.372567 8.113359 8.227914 8.781028 2.462451 2.820863 1.410274 4.589547 2.440655 0.000000 5.076865 4.977380 7.159111 6.630875 4.382993 5.113896 7.512077 5.261481 6.722557 8.634075 8.992139 9.363674 2.849792 2.451425 2.447978 5.259024 1.412382 1.414599 0.000000 2.384212 2.463833 5.496078 5.001751 3.837452 4.738750 6.327493 4.487003 4.712331 6.257942 7.063818 7.390989 4.374966 5.406944 4.421521 1.516643 6.296461 5.468377 6.330037 0.000000 2.606019 4.744155 2.150431 1.122197 2.873742 2.173760 2.177490 3.365474 2.743348 2.749403 2.827893 3.363982 4.266113 5.430529 4.728367 3.803676 6.683467 6.125287 6.984754 4.266020 0.000000 2.590141 4.713956 3.442167 2.174414 2.181388 1.105254 2.771244 3.473631 3.894125 4.634821 4.218058 4.991179 2.763461 4.013836 2.800459 3.936081 4.968104 4.052017 4.990785 4.704117 2.470622 0.000000 3.372433 5.041371 2.778076 2.173555 2.155576 1.106803 2.725048 2.788039 3.329565 4.141057 4.157136 4.492341 2.744291 3.476382 3.428879 4.621913 4.553675 4.520134 4.997475 5.747759 3.088218 1.785731 0.000000 4.460741 6.744591 3.443118 2.173772 4.227918 2.757884 1.107640 4.972486 4.627897 3.916649 2.194340 3.497188 5.184773 6.299631 5.325734 5.832026 7.328338 6.510860 7.426610 6.312698 2.479199 2.536195 3.055154 0.000000 4.904106 6.910374 2.766576 2.168958 4.157663 2.722381 1.108572 4.462708 4.123740 3.333237 2.179059 2.806650 5.111759 5.904298 5.624406 6.255999 6.986651 6.753768 7.367475 7.072573 3.087909 3.075430 2.446494 1.787320 0.000000 3.463962 3.954900 2.727082 3.310292 2.154702 2.760179 4.469057 1.106369 2.152218 4.071076 5.450245 5.070519 2.829977 2.819030 4.199513 4.117804 4.167912 5.203489 5.196294 5.543495 4.009385 3.781055 2.577747 5.161671 4.302484 0.000000 2.808319 2.398035 3.451813 3.954959 2.187583 3.479937 5.412372 1.102211 2.182929 4.619151 6.284260 5.926439 2.860184 2.957877 4.163669 2.856207 4.283933 5.189567 5.245326 4.291304 4.195337 4.328961 3.798054 5.998170 5.563443 1.794494 0.000000 2.673661 3.502479 2.161959 2.772471 2.846914 3.335332 4.199744 2.186225 1.120706 2.738857 4.579060 4.186389 4.283147 5.001443 5.266780 3.104793 6.387523 6.595470 7.081402 3.919379 2.578218 4.136641 4.033418 4.868365 4.741492 3.085745 2.508583 0.000000 4.006032 4.463415 2.109461 3.406630 3.497006 3.900330 4.600227 2.166825 1.106310 2.630229 4.906133 4.049466 4.757383 5.047884 6.007624 4.456812 6.441050 7.217437 7.408746 5.532184 3.741851 4.939423 4.142707 5.512971 4.774380 2.464478 2.507741 1.790925 0.000000 5.300095 6.412936 2.108765 3.411026 4.927943 4.599473 3.917368 4.035650 2.624004 1.106843 3.495723 2.185083 6.353532 6.871044 7.418191 6.059832 8.262621 8.722723 9.101036 6.831323 3.743391 5.514625 4.790531 4.962192 4.149073 4.175885 4.693684 3.018648 2.323187 0.000000 4.510517 5.962764 2.159442 2.771705 4.615709 4.194237 3.345494 4.183380 2.736016 1.123795 2.813757 2.180541 6.144831 6.987099 6.960410 5.305071 8.374544 8.350998 8.984501 5.744175 2.575132 4.861647 4.749121 4.157600 4.035508 4.688796 4.856703 2.551069 3.027894 1.794404 0.000000 5.261775 7.346646 3.371981 2.846526 5.369247 4.265773 2.181910 5.595757 4.568529 2.813712 1.109843 2.179989 6.717423 7.796078 7.122317 6.407298 9.033439 8.458134 9.333444 6.647747 2.659393 4.440016 4.752011 2.504604 3.094441 5.962780 6.513319 4.530262 5.195236 3.828397 2.636266 0.000000 6.341323 8.457161 3.947161 3.518522 6.064358 4.716013 2.191216 6.258311 5.387468 3.498342 1.106563 2.195777 7.254881 8.191935 7.674026 7.615945 9.348494 8.898885 9.672548 8.065672 3.839403 4.900330 4.809564 2.550924 2.502504 6.322088 7.293161 5.678008 5.905078 4.349500 3.830083 1.781497 0.000000 6.158266 7.813479 2.774503 3.363146 5.532045 4.536228 2.809312 5.115996 4.115735 2.168585 2.182060 1.107213 6.788177 7.383934 7.634690 7.288430 8.644343 8.860723 9.318516 8.074375 4.047468 5.236497 4.391001 3.831181 2.634881 4.947006 6.082431 4.726403 4.219308 2.486226 3.092270 3.094238 2.510474 0.000000 6.542850 8.212264 3.451758 3.953802 6.314575 5.418386 3.497646 5.920676 4.614165 2.175501 2.196994 1.107029 7.736013 8.495741 8.509446 7.556359 9.824983 9.836842 10.438471 8.055869 4.176746 6.009469 5.595280 4.355924 3.829988 6.040531 6.778655 4.841571 4.703539 2.523840 2.480075 2.501049 2.562679 1.788172 0.000000 4.027902 3.695264 4.819059 5.002329 2.812863 3.878306 6.151209 2.587233 4.088132 6.225905 7.366766 7.200151 2.181899 1.093883 3.435621 4.269990 2.166910 3.914471 3.434618 5.769342 5.558806 4.524571 3.651056 6.577171 5.942228 2.217034 2.452533 4.719123 4.426160 6.369720 6.728656 7.828087 8.194871 7.062825 8.206151 0.000000 2.656285 3.954536 5.312195 4.277550 2.729931 3.003352 5.126341 4.243888 5.172911 6.596715 6.511124 7.221852 2.178988 3.431665 1.096276 3.346396 3.911771 2.172992 3.439034 3.992974 4.244012 2.372912 3.554321 4.784923 5.419299 4.698744 4.607575 5.192303 6.190785 7.365998 6.660652 6.565455 7.227760 7.505486 8.212835 4.344706 0.000000 5.778564 5.203796 7.144571 7.059152 4.759459 5.674933 8.035939 4.998832 6.526476 8.598753 9.413937 9.441547 3.446771 2.174949 3.911416 5.855197 1.095885 3.435833 2.177797 7.188630 7.588996 5.959706 5.339565 8.237221 7.731867 4.637777 4.792007 7.077054 6.912748 8.810502 9.098113 9.892599 10.136865 9.239321 10.494661 2.486791 5.007600 0.000000 4.929219 5.391953 7.498158 6.578596 4.720200 5.129890 7.296179 6.033653 7.265027 8.883345 8.775268 9.472116 3.452056 3.916829 2.174672 5.223355 3.435790 1.095993 2.180197 5.861811 6.698227 4.560866 5.287417 6.906280 7.352856 6.227630 6.184450 7.409626 8.165134 9.567387 9.059669 8.940962 9.387734 9.596309 10.513847 5.010412 2.498853 4.344620 0.000000 6.134742 5.911440 8.236638 7.696800 5.478688 6.168710 8.519559 6.328065 7.803856 9.714947 10.018427 10.415165 3.945567 3.445212 3.442094 6.244917 2.181248 2.183078 1.095777 7.241065 8.054701 5.990242 6.001211 8.388542 8.333277 6.214900 6.265875 8.166540 8.462241 10.172499 10.078040 10.372907 10.660151 10.336406 11.497043 4.338121 4.344920 2.513118 2.515614 0.000000 2.799786 3.050315 6.166108 5.452411 4.200827 4.996994 6.657278 5.131346 5.520811 7.012006 7.512153 8.020926 4.451725 5.547063 4.143232 2.152148 6.247856 5.037387 6.034954 1.105549 4.735215 4.728569 5.987448 6.468458 7.387426 6.116458 5.000964 4.828744 6.418444 7.675225 6.537643 7.093234 8.444903 8.683783 8.731774 6.096122 3.586419 7.195342 5.242285 6.864641 0.000000 2.525784 3.269660 5.133974 4.587212 4.039065 4.641181 5.810365 4.651070 4.540815 5.691428 6.368045 6.746818 4.868432 6.012763 4.949053 2.170228 7.016470 6.124583 7.071959 1.102000 3.682555 4.594227 5.718737 5.784934 6.671254 5.724694 4.644382 3.636553 5.387732 6.337054 5.044513 5.829408 7.357442 7.532190 7.324072 6.324027 4.369899 7.941378 6.498211 8.027976 1.782031 0.000000 3.310367 2.635752 6.225842 5.913735 4.660750 5.700141 7.290117 5.073133 5.268551 6.903129 7.940302 8.138379 5.135526 5.991926 5.262286 2.152678 6.830814 6.195138 6.927534 1.100143 5.180962 5.752706 6.674483 7.343286 8.030341 6.141061 4.666910 4.404421 5.937514 7.355133 6.333183 7.495013 8.971854 8.836617 8.738564 6.261445 4.949472 7.631094 6.597587 7.785492 1.791670 1.809848 0.000000 0.5723703 0.2122392 0.1892582 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= 240 240 240 240 241 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 12536 LenP2D= 40139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 8.47D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 240 240 240 240 240 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -865.245775719319 -865.297759829025 -0.051984109706 -865.526520157436 -0.228760328411 -864.539569615209 0.986950542227 -865.548119156644 -1.008549541434 -865.654543028281 -0.106423871638 -865.656748655147 -0.002205626866 -865.657060875481 -0.000312220334 -865.657109124405 -0.000048248924 -865.657113784246 -0.000004659841 -865.657220753516 -0.000106969269 -865.657225287622 -0.000004534106 -865.657223906634 0.000001380988 -865.657225624366 -0.000001717732 -865.657225659643 -0.000000035277 -865.657225660333 -0.000000000690 -865.657225660439 -0.000000000106 -865.657225660439 0.000000000000 -865.657225660 18 8.618949182065e+02 -5.284724041041e+03 1.922806782426e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203136 IEndB= 203136 NGot= 402653184 MDV= 402527451 LenX= 402527451 LenY= 402466494 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. 5.12284414e-01 1.58121818e-01 6.54027164e-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 8 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 0.013725118 0.007992067 0.015045104 -0.036746451 -0.025393081 -0.052354750 0.003063061 -0.015277679 0.006301303 -0.001335594 0.007887826 -0.005032748 -0.004626485 0.005297121 -0.001355015 0.004903955 0.004572303 -0.002904038 -0.001369437 -0.000450396 0.001524480 -0.002046551 -0.004155296 -0.014777683 0.002184298 0.011057549 -0.006999860 -0.002777222 0.009599084 -0.009979103 0.005135800 0.004907902 0.003282629 0.004880160 -0.000963537 -0.003923141 0.006761989 -0.005262846 -0.002096404 0.003329428 0.001380684 -0.006693058 0.001352257 -0.001604746 0.007355090 0.024579586 0.013093572 0.041676400 -0.002297250 0.004266271 -0.007888187 -0.004226692 -0.000026973 0.007484170 -0.009832547 0.004516443 -0.000197570 0.001850210 -0.011717106 0.015291291 0.001223075 0.000376719 -0.001910584 -0.001232409 -0.001954719 -0.000309744 0.001718558 -0.002402121 -0.000377105 -0.001791601 -0.000896680 0.002259721 -0.000712489 -0.001438819 -0.001581867 0.004413522 -0.001174057 0.004370536 0.003350913 0.005063517 0.003168908 0.002486759 -0.001928733 0.003599440 -0.000401034 0.001236622 0.003419029 -0.001493399 -0.000179688 0.002713942 -0.001626188 -0.003323925 0.004544096 -0.000868769 -0.002560279 0.000474246 0.000864382 0.000945942 0.000213403 -0.001751880 -0.000797293 0.000532597 0.001535241 -0.001863904 0.000246874 0.000516521 0.000158274 -0.002449183 0.000760075 -0.001208674 0.002429436 -0.001783955 0.002128928 -0.004057406 -0.002930480 0.000004354 0.004238858 -0.004821388 0.002163266 -0.000139773 -0.003122196 -0.001139693 -0.000824921 -0.000193426 0.001821240 -0.002294788 -0.000647465 -0.002749440 -0.002024624 0.052354750 0.008855212 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -865.667920852374 -865.667927947836 -0.000007095462 -865.668300123452 -0.000372175616 -865.668299902943 0.000000220510 -865.668299561398 0.000000341544 -865.668304165839 -0.000004604441 -865.668304218196 -0.000000052357 -865.668304219400 -0.000000001204 -865.668304219548 -0.000000000149 -865.668304219606 -0.000000000058 -865.668304220 10 8.612426961393e+02 -5.253343013970e+03 1.907544822378e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203136 IEndB= 203136 NGot= 402653184 MDV= 402527451 LenX= 402527451 LenY= 402466494 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795096 -18.752428 -13.981396 -10.024070 -9.971889 -9.919176 -9.914731 -9.913619 -9.911347 -9.905234 -9.904761 -9.904369 -9.903829 -9.903076 -9.903051 -9.894329 -9.891800 -9.888687 -9.886994 -9.886692 -0.994966 -0.922098 -0.840442 -0.779308 -0.740319 -0.719696 -0.689900 -0.677115 -0.674422 -0.667208 -0.641987 -0.578243 -0.573987 -0.554346 -0.541672 -0.536120 -0.522018 -0.489822 -0.471382 -0.454223 -0.431941 -0.430745 -0.421599 -0.414513 -0.408223 -0.399585 -0.396989 -0.393536 -0.388537 -0.381689 -0.372350 -0.370819 -0.360288 -0.359020 -0.351792 -0.334714 -0.333620 -0.326672 -0.322618 -0.316862 -0.313724 -0.304320 -0.303675 -0.294815 -0.291747 -0.280437 -0.276546 -0.266885 -0.257367 -0.250703 -0.226473 -0.223416 -0.210435 -0.160937 -0.043942 -0.037980 -0.035018 0.051494 0.081240 0.084754 0.093888 0.095986 0.102387 0.104978 0.106357 0.113452 0.121107 0.129855 0.130445 0.133559 0.134931 0.140186 0.141038 0.145081 0.157042 0.159435 0.164941 0.168777 0.173184 0.176527 0.179461 0.181162 0.182726 0.188148 0.193628 0.200934 0.201603 0.209848 0.211631 0.216023 0.219921 0.226169 0.227417 0.228034 0.233623 0.247546 0.251468 0.257410 0.264324 0.270800 0.273509 0.275216 0.282432 0.292933 0.300054 0.303542 0.316441 0.320860 0.328354 0.336098 0.341175 0.346179 0.355415 0.360450 0.366916 0.370356 0.373037 0.375647 0.380515 0.392745 0.402962 0.405235 0.414529 0.417331 0.422919 0.429918 0.435833 0.444137 0.447452 0.462974 0.470294 0.478552 0.487892 0.495562 0.499109 0.505886 0.511529 0.520379 0.533048 0.538130 0.559239 0.568665 0.592170 0.599396 0.609416 0.617988 0.630372 0.639734 0.659407 0.664937 0.673666 0.706144 0.715751 0.738387 0.758753 0.790887 0.805864 0.826321 0.837191 0.860674 0.867773 0.875298 0.885627 0.899110 0.919154 0.924390 0.950632 0.957134 0.970368 0.976493 0.992769 0.995942 1.007393 1.025218 1.039228 1.058526 1.064203 1.071659 1.081173 1.088244 1.094348 1.112126 1.119300 1.141670 1.146620 1.165320 1.171765 1.180485 1.198408 1.212836 1.219219 1.232554 1.240182 1.259929 1.278382 1.311666 1.339002 1.385005 1.411523 1.452578 1.482103 1.512466 1.574009 1.614709 1.683528 1.807094 22.344694 22.391223 22.498507 22.553157 22.560728 22.590158 22.597528 22.616168 22.624171 22.644604 22.672880 22.683941 22.691171 22.694154 22.724615 22.731213 22.787125 31.580184 41.538004 41.573243 29.115215 29.116819 22.048608 15.957911 15.959222 15.958618 15.953844 15.957425 15.958125 15.955478 15.955670 15.955828 15.954863 15.953860 15.954684 15.954679 15.954988 15.958190 15.957592 15.956916 2.478168 2.776691 1.666776 1.508254 1.505226 1.418236 1.459523 1.542059 1.576497 1.571214 1.528407 1.559115 1.462209 1.381292 1.564085 1.561716 1.510752 1.198406 1.143421 1.422200 1.189968 1.387356 1.210799 1.212224 1.574189 1.248465 1.335162 1.178409 1.271818 1.243515 1.195962 1.250924 1.201434 1.375355 1.357980 1.339079 1.390842 1.371655 1.276409 1.355556 1.156598 1.382806 1.328258 1.553549 1.229957 1.524387 1.386227 1.504716 1.562735 2.153824 1.593187 1.295776 1.956744 1.652702 1.744472 1.916360 1.486956 2.109913 1.150516 1.279062 1.231254 1.422329 1.205463 1.222481 1.181119 1.470432 1.255597 1.115177 1.186339 1.117907 1.213854 1.191641 1.261175 1.339306 1.200535 1.543144 1.369351 1.279894 1.316490 1.385319 1.288427 1.400290 1.465708 1.493469 1.290657 1.497733 1.453824 1.351580 1.273879 1.514926 1.255853 1.461035 1.392715 1.402325 1.235296 1.397665 1.343197 1.381508 1.229873 1.510799 1.429593 1.531647 1.528523 1.489787 1.652134 1.587577 1.792495 1.757969 1.510700 1.724707 1.611015 1.893741 1.661609 1.615617 1.608180 1.908662 1.923182 1.869696 2.263205 2.089688 2.007283 1.743939 1.918713 1.927615 1.864915 1.929663 2.259061 2.074469 2.135701 2.095641 2.066842 2.046088 2.538242 2.194997 2.132959 2.163794 2.655164 1.844466 2.099643 2.111108 2.118143 2.038253 2.044960 2.195819 2.283668 2.757484 2.536840 1.999138 2.009833 1.998362 2.370280 2.215274 2.721442 2.372833 2.330505 2.403211 2.381921 2.333810 2.863811 2.632179 2.816033 2.770189 2.783923 2.842137 2.909887 2.856374 2.974360 2.985601 2.786776 2.820662 2.967959 2.926892 2.914898 2.943308 2.893484 3.066155 2.788587 2.824595 2.808976 2.671972 2.771597 2.703334 2.780750 2.625919 2.635016 2.737571 2.731044 2.718408 2.683936 2.815338 2.767771 2.742987 2.704063 2.753664 3.063979 2.880654 2.949758 2.906178 2.862953 3.070007 3.111590 2.977353 3.100770 4.246043 5.063957 5.383163 57.407865 57.404581 57.412661 57.414162 57.406413 57.410704 57.411727 57.388288 57.404915 57.403693 57.381876 57.381474 57.385845 57.394572 57.391067 57.398199 57.382858 80.072323 105.843820 105.845171 8.612426961393D+02 PT31004.900S 2017-11-12T01:59:53.000+01:00 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 O 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 -0.308186 -0.203623 -0.112434 0.018170 0.269632 -0.564730 -0.446768 -0.531195 -0.408132 -0.366753 -0.425982 -0.398658 0.451159 -0.396959 -0.388698 0.282331 -0.258454 -0.247923 -0.244974 -0.794754 0.218494 0.223991 0.233307 0.199959 0.206064 0.207005 0.270926 0.196455 0.212819 0.208761 0.176622 0.196753 0.213680 0.205225 0.193351 0.224273 0.255845 0.227771 0.227942 0.231469 0.246690 0.255783 0.243749 0.00000 -9.91918 -9.91473 -9.91362 -9.91135 -9.90523 -9.90476 -9.90437 -9.90383 -9.90308 -9.90305 -9.89433 -9.89180 -9.88869 -9.88699 -9.88669 -0.99497 -0.92210 -0.84044 -0.77931 -0.74032 -0.71970 -0.68990 -0.67711 -0.67442 -0.66721 -0.64199 -0.57824 -0.57399 -0.55435 -0.54167 -0.53612 -0.52202 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13242 0.85923 0.94620 0.93014 1.20398 1.02388 1.18023 0.40815 0.21099 0.41101 1.13253 0.85915 0.97532 0.86207 1.04541 1.24475 1.08714 0.33703 0.42304 0.27413 1.15943 0.83078 0.83006 0.79488 0.89823 1.08815 1.01478 0.05408 0.27308 0.15454 1.17437 0.81405 0.72902 0.55704 0.87312 0.90081 0.81297 0.00509 0.10974 0.01429 1.17454 0.81362 0.74018 0.59378 0.91272 0.75346 0.81901 -0.02428 -0.01250 -0.02585 1.17427 0.81400 0.72283 0.66951 0.86337 0.88719 0.92243 0.08236 0.16872 0.25476 1.17428 0.81417 0.72260 0.63703 0.86400 0.88172 0.91719 0.05766 0.15271 0.21472 1.17422 0.81410 0.71799 0.68527 0.88871 0.93004 0.87010 0.10413 0.18407 0.15527 1.17432 0.81412 0.72813 0.65169 0.85105 0.85709 0.92436 0.05872 0.15232 0.19983 1.17435 0.81418 0.73203 0.62581 0.79924 0.88954 0.93724 0.03754 0.14407 0.20796 1.17430 0.81424 0.72227 0.62873 0.87135 0.90924 0.87482 0.11722 0.19479 0.11616 1.17429 0.81422 0.72358 0.62469 0.89406 0.88980 0.87673 0.14278 0.14393 0.10935 1.17438 0.81380 0.75208 0.43115 0.87062 0.79255 0.92392 -0.11231 0.15777 -0.25304 1.17437 0.81399 0.75102 0.57286 0.89285 0.78898 0.93490 0.07341 0.19685 0.19681 1.17437 0.81400 0.75065 0.54755 0.89976 0.78678 0.93141 0.08978 0.20470 0.17789 1.17468 0.81401 0.81331 0.22817 0.74833 0.80467 0.87305 0.12106 0.06924 0.05412 1.17441 0.81409 0.75353 0.53631 0.89126 0.78221 0.93204 0.07756 0.20798 0.07557 1.17441 0.81412 0.75357 0.53578 0.89195 0.78246 0.93166 0.05654 0.21245 0.09597 1.17442 0.81415 0.75531 0.53927 0.90590 0.78545 0.91075 0.15682 0.22681 -0.02892 1.17418 0.81432 0.72667 0.71977 0.94163 0.91130 0.88999 0.21686 0.19156 0.18068 0.51132 0.27625 0.51335 0.26712 0.51003 0.25566 0.51423 0.29054 0.51203 0.28496 0.51112 0.27867 0.50870 0.23134 0.51071 0.29890 0.51622 0.27067 0.51704 0.27387 0.51039 0.32290 0.51338 0.29376 0.51538 0.27047 0.51231 0.28281 0.51393 0.29440 0.51887 0.23769 0.51588 0.23914 0.51625 0.26005 0.51646 0.26014 0.51599 0.25612 0.50275 0.25025 0.50504 0.25200 0.50527 0.25082 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 O 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 -0.306225 -0.240568 -0.098023 0.009505 0.255317 -0.559438 -0.436076 -0.523906 -0.411616 -0.361964 -0.423121 -0.393425 0.449070 -0.396044 -0.376899 0.299361 -0.244959 -0.248896 -0.239973 -0.766943 0.212429 0.219532 0.234316 0.195228 0.203011 0.210209 0.259956 0.190390 0.213115 0.209092 0.166709 0.192855 0.214143 0.204881 0.191672 0.243445 0.244986 0.223694 0.223394 0.227886 0.246998 0.242963 0.243916 0.00000 5.25326557e-01 2.00084017e-01 6.07047669e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3352 0.5086 1.5430 2.1029 -115.8664 -121.1418 -112.3299 -8.1079 -2.1437 -4.0160 0.5796 -4.6957 4.1161 -8.1079 -2.1437 -4.0160 -43.7935 -9.6691 -2.1273 -1.0006 34.4418 6.1600 -30.9066 -1.6229 19.8567 14.9521 -5555.0657 -1672.6874 -937.0036 -135.0620 -6.7099 60.0831 -7.2069 -3.1457 52.1762 -1246.2185 -1073.6857 -423.0114 6.5542 -29.2718 -8.1186 0 -865.6683042 8.375E-9 5.365E-6 0.4309403,-3.4911714,3.0602311,-6.0280123,-1.5937557,-2.985777 C01 [X(C17H23N1O2)] 0.5253266 0.200084 0.6070477 @ 0.000010241 -0.000005527 0.000015829 -0.000000216 0.000009016 0.000004780 0.000003418 -0.000003911 -0.000001329 0.000002514 -0.000001273 -0.000003714 0.000003153 0.000015715 -0.000014700 -0.000003838 -0.000004620 0.000009752 0.000000975 -0.000002221 0.000002518 -0.000009746 -0.000005989 0.000000026 0.000006768 0.000002035 -0.000000818 -0.000009014 -0.000001047 -0.000002803 -0.000000420 -0.000001714 -0.000000598 0.000000709 -0.000000901 -0.000000333 -0.000007898 -0.000006606 0.000004443 0.000002817 0.000004572 0.000000491 -0.000002419 0.000001376 0.000005391 -0.000013287 -0.000022781 -0.000020668 -0.000001010 0.000006314 0.000005606 0.000003896 0.000002269 0.000000062 0.000001556 -0.000000578 0.000000391 0.000008831 -0.000011331 -0.000010433 -0.000000669 -0.000000539 -0.000000057 0.000000008 0.000001318 0.000001815 0.000001315 0.000000337 0.000002284 0.000001604 -0.000002870 0.000000365 0.000001314 -0.000001413 0.000001649 0.000002260 0.000004751 0.000000829 0.000002209 0.000004349 -0.000001436 -0.000002048 0.000001569 -0.000004300 -0.000000903 0.000000619 -0.000001672 -0.000000394 -0.000001146 -0.000002648 -0.000000021 -0.000000730 -0.000002849 0.000000644 -0.000003491 -0.000001213 0.000001443 -0.000003636 0.000000896 0.000000395 -0.000000995 -0.000000285 -0.000000981 -0.000002292 -0.000001495 -0.000000052 0.000003924 0.000001819 0.000004059 -0.000000177 -0.000000227 0.000000044 0.000004264 0.000003008 0.000001773 0.000000836 0.000002436 0.000001526 0.000002764 0.000003391 -0.000003308 0.000004794 0.000004626 -0.000003837 0.000005488 0.000006228 -0.000003410 0.000009478 -0.000007054 250.18739999999985 AuxInfo=1/0/N:20,19,17,18,11,12,14,15,7,8,10,9,6,16,13,4,5,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,14.3,15.3,19.1/rA:43OO1NCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s4s5;s4;s5;s3s8;s3;s7;s10s11;s5;s13;s13;s1s2;s14;s15;s17s18;s16;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000209662 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:20,19,17,18,11,12,14,15,7,8,10,9,6,16,13,4,5,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,14.3,15.3,19.1/rA:43OO1NCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s4s5;s4;s5;s3s8;s3;s7;s10s11;s5;s13;s13;s1s2;s14;s15;s17s18;s16;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24738.inp" -scrdir="/scratch/" chk=000209662-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 000209662 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 16 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000221 0.000065 0.145086 0.026389 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.364126e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1618.8871643847 246 572 246 74 74 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 43 43 43 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 0 250.18739999999985 AuxInfo=1/0/N:20,19,17,18,11,12,14,15,7,8,10,9,6,16,13,4,5,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,14.3,15.3,19.1/rA:43OO1NCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s4s5;s4;s5;s3s8;s3;s7;s10s11;s5;s13;s13;s1s2;s14;s15;s17s18;s16;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.347174 0.000000 3.537805 5.039548 0.000000 2.946286 4.985063 1.493124 0.000000 1.531248 2.891817 2.977107 2.590879 0.000000 2.399945 4.353665 2.491899 1.544276 1.547620 0.000000 4.346108 6.489501 2.492698 1.545636 3.936495 2.530870 0.000000 2.521584 3.049943 2.497916 2.947761 1.543704 2.511020 4.351848 0.000000 2.989085 3.870516 1.485111 2.462409 2.547241 2.902145 3.825604 1.537101 0.000000 4.650524 6.109108 1.485944 2.469645 4.378572 3.829568 2.917028 3.815739 2.443742 0.000000 5.358392 7.419333 2.948143 2.558627 5.145087 3.914609 1.543876 5.281568 4.343206 2.530052 0.000000 5.676132 7.409962 2.503063 2.954664 5.318619 4.363503 2.526619 4.996389 3.820078 1.539703 1.544765 0.000000 2.483954 3.088030 4.400222 3.938905 1.534222 2.542459 5.070437 2.601595 3.946849 5.849976 6.434566 6.698030 0.000000 3.693419 3.574439 5.096086 4.953808 2.586701 3.616176 6.055040 2.971524 4.493768 6.559673 7.392794 7.452929 1.415811 0.000000 2.923985 3.730547 5.373903 4.567501 2.546003 3.124791 5.503593 3.903935 5.091289 6.769883 6.937709 7.474762 1.420293 2.437632 0.000000 1.397138 1.251225 4.566973 4.238418 2.536871 3.737945 5.691142 3.098921 3.641476 5.570761 6.591784 6.770136 3.063688 3.990139 3.466216 0.000000 4.835499 4.512248 6.464447 6.217333 3.881015 4.779701 7.203931 4.383249 5.906839 7.939139 8.614873 8.762109 2.458504 1.413155 2.815565 5.000769 0.000000 4.273980 4.633284 6.685773 5.914110 3.853773 4.420485 6.747854 5.061972 6.372567 8.113359 8.227913 8.781028 2.462451 2.820863 1.410274 4.589547 2.440656 0.000000 5.076865 4.977381 7.159110 6.630875 4.382993 5.113896 7.512076 5.261480 6.722557 8.634076 8.992138 9.363674 2.849792 2.451425 2.447978 5.259023 1.412383 1.414599 0.000000 2.384211 2.463833 5.496078 5.001751 3.837452 4.738750 6.327492 4.487003 4.712331 6.257942 7.063818 7.390989 4.374966 5.406944 4.421520 1.516643 6.296460 5.468376 6.330036 0.000000 2.606020 4.744155 2.150431 1.122197 2.873742 2.173760 2.177489 3.365474 2.743348 2.749403 2.827893 3.363982 4.266113 5.430529 4.728366 3.803676 6.683467 6.125287 6.984753 4.266020 0.000000 2.590140 4.713956 3.442167 2.174414 2.181388 1.105253 2.771244 3.473631 3.894125 4.634821 4.218058 4.991180 2.763461 4.013836 2.800459 3.936080 4.968103 4.052017 4.990784 4.704117 2.470622 0.000000 3.372433 5.041371 2.778076 2.173556 2.155576 1.106803 2.725048 2.788039 3.329565 4.141058 4.157136 4.492342 2.744290 3.476382 3.428879 4.621913 4.553674 4.520134 4.997475 5.747759 3.088218 1.785731 0.000000 4.460741 6.744591 3.443118 2.173771 4.227918 2.757883 1.107639 4.972486 4.627897 3.916649 2.194339 3.497188 5.184773 6.299631 5.325734 5.832026 7.328338 6.510861 7.426610 6.312698 2.479199 2.536195 3.055155 0.000000 4.904106 6.910374 2.766576 2.168958 4.157663 2.722381 1.108573 4.462708 4.123740 3.333238 2.179059 2.806650 5.111760 5.904299 5.624407 6.255999 6.986651 6.753769 7.367475 7.072574 3.087910 3.075431 2.446495 1.787320 0.000000 3.463962 3.954899 2.727081 3.310292 2.154702 2.760180 4.469056 1.106369 2.152218 4.071076 5.450245 5.070519 2.829977 2.819030 4.199512 4.117804 4.167912 5.203488 5.196294 5.543495 4.009385 3.781054 2.577747 5.161671 4.302484 0.000000 2.808319 2.398034 3.451813 3.954959 2.187584 3.479937 5.412372 1.102211 2.182929 4.619152 6.284260 5.926439 2.860185 2.957877 4.163669 2.856207 4.283932 5.189567 5.245326 4.291304 4.195337 4.328961 3.798054 5.998169 5.563444 1.794494 0.000000 2.673661 3.502479 2.161959 2.772471 2.846914 3.335333 4.199744 2.186226 1.120706 2.738858 4.579060 4.186389 4.283147 5.001444 5.266779 3.104792 6.387523 6.595470 7.081401 3.919379 2.578218 4.136641 4.033419 4.868365 4.741492 3.085745 2.508583 0.000000 4.006033 4.463415 2.109460 3.406630 3.497006 3.900330 4.600226 2.166825 1.106310 2.630229 4.906133 4.049466 4.757383 5.047885 6.007623 4.456812 6.441049 7.217437 7.408746 5.532184 3.741851 4.939423 4.142707 5.512971 4.774379 2.464477 2.507741 1.790925 0.000000 5.300095 6.412937 2.108765 3.411025 4.927943 4.599473 3.917368 4.035650 2.624004 1.106843 3.495723 2.185083 6.353532 6.871045 7.418191 6.059832 8.262620 8.722723 9.101035 6.831324 3.743391 5.514625 4.790531 4.962192 4.149073 4.175885 4.693684 3.018649 2.323187 0.000000 4.510517 5.962765 2.159443 2.771705 4.615709 4.194237 3.345494 4.183380 2.736016 1.123795 2.813757 2.180541 6.144831 6.987100 6.960410 5.305071 8.374544 8.350998 8.984501 5.744175 2.575132 4.861648 4.749121 4.157600 4.035509 4.688796 4.856704 2.551070 3.027895 1.794405 0.000000 5.261776 7.346646 3.371982 2.846527 5.369247 4.265773 2.181910 5.595758 4.568529 2.813713 1.109843 2.179990 6.717424 7.796080 7.122317 6.407298 9.033439 8.458135 9.333444 6.647747 2.659394 4.440017 4.752013 2.504604 3.094442 5.962781 6.513319 4.530263 5.195236 3.828398 2.636266 0.000000 6.341323 8.457162 3.947161 3.518522 6.064358 4.716013 2.191217 6.258312 5.387468 3.498342 1.106564 2.195778 7.254881 8.191936 7.674026 7.615945 9.348495 8.898885 9.672548 8.065673 3.839403 4.900331 4.809565 2.550923 2.502504 6.322089 7.293161 5.678009 5.905078 4.349501 3.830084 1.781497 0.000000 6.158266 7.813479 2.774504 3.363146 5.532045 4.536227 2.809312 5.115996 4.115735 2.168585 2.182060 1.107214 6.788177 7.383934 7.634690 7.288430 8.644342 8.860722 9.318516 8.074375 4.047468 5.236497 4.391001 3.831180 2.634881 4.947006 6.082431 4.726404 4.219308 2.486227 3.092271 3.094239 2.510474 0.000000 6.542850 8.212264 3.451758 3.953802 6.314575 5.418386 3.497646 5.920677 4.614165 2.175500 2.196994 1.107029 7.736013 8.495741 8.509446 7.556358 9.824983 9.836842 10.438470 8.055869 4.176746 6.009469 5.595280 4.355923 3.829988 6.040532 6.778655 4.841571 4.703539 2.523840 2.480075 2.501049 2.562679 1.788172 0.000000 4.027902 3.695265 4.819059 5.002329 2.812864 3.878307 6.151209 2.587233 4.088132 6.225906 7.366766 7.200152 2.181899 1.093884 3.435621 4.269991 2.166910 3.914471 3.434618 5.769341 5.558807 4.524570 3.651056 6.577172 5.942228 2.217034 2.452533 4.719123 4.426160 6.369720 6.728656 7.828088 8.194872 7.062825 8.206151 0.000000 2.656285 3.954536 5.312195 4.277551 2.729931 3.003352 5.126341 4.243888 5.172912 6.596716 6.511124 7.221852 2.178988 3.431665 1.096276 3.346396 3.911771 2.172992 3.439033 3.992973 4.244012 2.372912 3.554321 4.784924 5.419300 4.698744 4.607575 5.192303 6.190785 7.365999 6.660652 6.565455 7.227761 7.505486 8.212835 4.344706 0.000000 5.778565 5.203796 7.144571 7.059153 4.759460 5.674934 8.035939 4.998832 6.526477 8.598754 9.413937 9.441548 3.446771 2.174949 3.911417 5.855198 1.095886 3.435833 2.177797 7.188630 7.588996 5.959706 5.339565 8.237221 7.731868 4.637777 4.792007 7.077054 6.912748 8.810502 9.098114 9.892600 10.136866 9.239321 10.494662 2.486791 5.007600 0.000000 4.929218 5.391953 7.498157 6.578596 4.720199 5.129889 7.296178 6.033652 7.265026 8.883345 8.775267 9.472116 3.452055 3.916829 2.174672 5.223355 3.435790 1.095992 2.180197 5.861810 6.698227 4.560865 5.287416 6.906280 7.352856 6.227629 6.184450 7.409626 8.165133 9.567387 9.059669 8.940962 9.387734 9.596308 10.513846 5.010412 2.498852 4.344620 0.000000 6.134742 5.911440 8.236637 7.696800 5.478688 6.168710 8.519558 6.328064 7.803856 9.714947 10.018427 10.415165 3.945566 3.445211 3.442094 6.244917 2.181248 2.183078 1.095777 7.241064 8.054700 5.990241 6.001210 8.388542 8.333277 6.214899 6.265875 8.166540 8.462241 10.172499 10.078040 10.372907 10.660151 10.336406 11.497043 4.338120 4.344919 2.513118 2.515614 0.000000 2.799786 3.050315 6.166108 5.452411 4.200826 4.996994 6.657277 5.131346 5.520810 7.012006 7.512153 8.020926 4.451725 5.547063 4.143231 2.152148 6.247856 5.037386 6.034954 1.105549 4.735215 4.728569 5.987448 6.468458 7.387427 6.116458 5.000964 4.828743 6.418443 7.675225 6.537643 7.093234 8.444903 8.683783 8.731773 6.096122 3.586418 7.195342 5.242285 6.864641 0.000000 2.525784 3.269661 5.133975 4.587212 4.039065 4.641182 5.810365 4.651071 4.540815 5.691428 6.368045 6.746819 4.868432 6.012764 4.949053 2.170228 7.016470 6.124583 7.071959 1.102001 3.682556 4.594227 5.718738 5.784934 6.671255 5.724694 4.644382 3.636553 5.387732 6.337055 5.044513 5.829408 7.357442 7.532190 7.324072 6.324027 4.369900 7.941379 6.498211 8.027976 1.782031 0.000000 3.310366 2.635751 6.225842 5.913735 4.660749 5.700141 7.290116 5.073132 5.268551 6.903129 7.940302 8.138379 5.135526 5.991927 5.262285 2.152678 6.830813 6.195137 6.927534 1.100143 5.180962 5.752705 6.674482 7.343285 8.030341 6.141060 4.666910 4.404420 5.937514 7.355134 6.333183 7.495013 8.971854 8.836617 8.738563 6.261445 4.949472 7.631094 6.597586 7.785491 1.791669 1.809848 0.000000 C17H23NO2 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 0 250.18739999999985 AuxInfo=1/0/N:20,19,17,18,11,12,14,15,7,8,10,9,6,16,13,4,5,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,14.3,15.3,19.1/rA:43OO1NCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s4s5;s4;s5;s3s8;s3;s7;s10s11;s5;s13;s13;s1s2;s14;s15;s17s18;s16;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5723703 0.2122392 0.1892582 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= 13861 NPrTT= 69867 LenC2= 12536 LenP2D= 40139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 8.47D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 239 240 240 240 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -865.261642480140 -865.267774109874 -0.006131629734 -865.486334443101 -0.218560333227 -864.777207667170 0.709126775932 -865.605256970381 -0.828049303211 -865.665370481950 -0.060113511569 -865.668141959103 -0.002771477153 -865.668247987530 -0.000106028427 -865.668272116033 -0.000024128503 -865.668230156764 0.000041959269 -865.668233041954 -0.000002885191 -865.668230798850 0.000002243105 -865.668234177384 -0.000003378534 -865.668234333873 -0.000000156489 -865.668234336492 -0.000000002619 -865.668234336557 -0.000000000065 -865.668234336571 -0.000000000013 -865.668234337 17 8.612431906875e+02 -5.253343699325e+03 1.907545109916e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203548 IEndB= 203548 NGot= 402653184 MDV= 402527039 LenX= 402527039 LenY= 402466082 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652504 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= 810000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 2.67D+02 6.02D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 9.22D+01 1.86D+00. 129 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 2.52D-01 4.82D-02. 129 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 5.52D-05 7.47D-04. 70 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 9.53D-09 9.40D-06. 3 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 8.18D-13 5.67D-08. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 4.65D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 591 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.555 15.748 160.953 -1.122 -2.187 174.871 344.173 33.646 264.106 -13.075 -10.466 350.645 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6187.800S 2017-11-12T02:25:53.000+01:00 -18.79509 -18.75244 -13.98138 -10.02407 -9.97190 -9.91916 -9.91473 -9.91361 -9.91134 -9.90523 -9.90476 -9.90437 -9.90383 -9.90307 -9.90305 -9.89432 -9.89180 -9.88868 -9.88698 -9.88669 -0.99497 -0.92210 -0.84043 -0.77930 -0.74031 -0.71969 -0.68990 -0.67712 -0.67442 -0.66721 -0.64199 -0.57824 -0.57398 -0.55434 -0.54167 -0.53612 -0.52201 -0.48981 -0.47137 -0.45422 -0.43193 -0.43075 -0.42160 -0.41451 -0.40822 -0.39959 -0.39699 -0.39353 -0.38854 -0.38169 -0.37235 -0.37082 -0.36029 -0.35902 -0.35179 -0.33471 -0.33362 -0.32667 -0.32261 -0.31686 -0.31372 -0.30432 -0.30367 -0.29481 -0.29174 -0.28043 -0.27654 -0.26688 -0.25736 -0.25070 -0.22648 -0.22342 -0.21044 -0.16093 -0.04394 -0.03798 -0.03503 0.05150 0.08126 0.08477 0.09390 0.09599 0.10239 0.10498 0.10637 0.11345 0.12111 0.12986 0.13046 0.13357 0.13493 0.14019 0.14104 0.14509 0.15705 0.15944 0.16495 0.16878 0.17317 0.17653 0.17946 0.18116 0.18274 0.18815 0.19364 0.20094 0.20161 0.20986 0.21164 0.21603 0.21994 0.22617 0.22741 0.22805 0.23363 0.24756 0.25148 0.25742 0.26432 0.27081 0.27351 0.27525 0.28243 0.29296 0.30006 0.30356 0.31647 0.32086 0.32835 0.33611 0.34118 0.34619 0.35543 0.36048 0.36694 0.37036 0.37306 0.37567 0.38055 0.39275 0.40298 0.40525 0.41470 0.41735 0.42293 0.42995 0.43585 0.44414 0.44747 0.46299 0.47034 0.47857 0.48791 0.49554 0.49912 0.50591 0.51153 0.52044 0.53305 0.53815 0.55926 0.56861 0.59217 0.59941 0.60942 0.61800 0.63036 0.63974 0.65938 0.66493 0.67368 0.70615 0.71577 0.73836 0.75874 0.79092 0.80587 0.82635 0.83719 0.86067 0.86777 0.87532 0.88563 0.89911 0.91915 0.92438 0.95063 0.95714 0.97037 0.97649 0.99277 0.99594 1.00739 1.02523 1.03924 1.05854 1.06422 1.07166 1.08117 1.08824 1.09435 1.11212 1.11930 1.14167 1.14661 1.16530 1.17177 1.18049 1.19841 1.21284 1.21922 1.23257 1.24018 1.25994 1.27838 1.31169 1.33902 1.38501 1.41154 1.45259 1.48211 1.51247 1.57402 1.61475 1.68352 1.80709 22.34470 22.39123 22.49851 22.55316 22.56073 22.59017 22.59753 22.61617 22.62418 22.64461 22.67289 22.68395 22.69118 22.69416 22.72462 22.73122 22.78713 31.58020 41.53800 41.57325 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 O 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 -0.306230 -0.240554 -0.098036 0.009896 0.255081 -0.559287 -0.436193 -0.523712 -0.411726 -0.361876 -0.423097 -0.393263 0.448998 -0.395929 -0.376931 0.299492 -0.244921 -0.248962 -0.239997 -0.767026 0.212297 0.219480 0.234269 0.195224 0.202994 0.210214 0.259969 0.190366 0.213143 0.209074 0.166623 0.192826 0.214127 0.204825 0.191628 0.243458 0.244889 0.223668 0.223415 0.227873 0.247000 0.242980 0.243929 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 O O N C C C C C C C C C C C C C C C C C -0.306230 -0.240554 -0.098036 0.222193 0.255081 -0.105538 -0.037975 -0.053529 -0.008217 0.013821 -0.016144 0.003190 0.448998 -0.152470 -0.132042 0.299492 -0.021252 -0.025547 -0.012124 -0.033117 0.00000 5.21957040e-01 -1.06158910e-01 -6.32869473e-01 2.28555017e+02 1.57481014e+01 1.60953196e+02 -1.12221509e+00 -2.18723617e+00 1.74870704e+02 -14.7134 -5.2168 -0.0005 -0.0002 -0.0002 7.6262 40.7086 42.9532 51.1971 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.6643 42.3850 51.1739 60.7716 67.5475 76.6425 91.4669 145.8398 171.2215 190.8718 234.9702 236.1195 263.8907 282.2175 297.8574 313.3993 320.6263 348.4025 401.8158 405.6122 440.0746 454.7866 472.4849 481.7718 506.8988 527.2335 561.5391 569.6012 616.1693 626.8408 648.6489 703.7826 708.5416 712.2993 770.7304 806.4064 823.1285 840.6550 852.8940 866.6844 874.9537 893.0043 914.2899 928.3209 933.9909 960.5819 976.9679 990.4858 991.5438 995.1166 1004.3631 1014.0333 1030.8758 1037.5950 1038.9351 1065.5348 1081.0169 1091.2528 1093.2656 1118.4817 1128.2700 1134.3379 1165.1817 1173.3618 1174.1232 1192.6359 1202.3252 1205.7035 1222.8550 1235.1668 1243.0896 1264.4688 1273.3899 1288.1402 1293.7872 1321.1184 1329.2763 1334.4596 1336.1114 1341.8821 1347.5227 1354.7825 1358.6647 1378.2283 1380.3694 1396.6722 1430.3327 1436.8131 1447.4907 1452.3489 1454.6403 1455.5434 1457.3030 1458.7729 1468.8302 1477.7417 1484.8010 1591.9498 1613.8827 1643.7715 2815.5508 2834.4152 2856.2069 2966.5020 2973.6712 2984.6509 2996.3733 3003.0192 3005.5588 3015.7544 3024.0734 3031.0864 3037.5223 3051.4358 3061.3133 3089.8986 3095.2965 3121.1119 3129.6965 3138.1007 3142.4552 3156.5492 3169.0585 3.6515 3.6559 1.4046 3.9876 2.9997 2.6073 4.1165 3.2043 3.0265 4.7786 4.6087 2.8354 3.3701 3.4338 2.4001 4.0338 1.7842 2.1836 2.9046 3.2576 3.1535 3.0938 3.4469 2.4880 2.8221 2.7982 2.4478 2.7998 6.1417 3.3398 4.3758 1.7951 3.4921 4.0583 1.9903 1.7263 1.7335 2.4742 1.2665 2.6444 1.7381 5.7185 1.8311 1.8832 2.9185 1.6440 1.3965 3.3966 2.1837 1.4199 2.2047 2.1306 2.0506 1.7066 1.7797 1.9034 1.8681 1.8788 1.8038 2.2894 2.6925 2.5041 2.0429 1.1022 1.4678 1.4435 2.0441 1.4798 2.3653 1.5365 1.7806 1.2131 1.2704 1.2851 1.5558 1.3444 1.3707 1.3804 1.3167 1.4607 1.4000 1.5813 1.7074 1.2539 6.3929 1.4550 1.1249 2.1281 1.0925 1.0661 1.0610 1.0777 1.0862 1.0889 1.0927 1.0946 2.2020 6.0610 6.0479 9.4388 1.0720 1.0786 1.0706 1.0617 1.0610 1.0620 1.0598 1.0377 1.0666 1.0868 1.0849 1.0967 1.1020 1.1037 1.1012 1.0984 1.0951 1.0847 1.0877 1.1019 1.0935 1.0962 1.0985 0.0036 0.0039 0.0022 0.0087 0.0081 0.0090 0.0203 0.0402 0.0523 0.1026 0.1499 0.0931 0.1383 0.1611 0.1255 0.2334 0.1081 0.1562 0.2763 0.3158 0.3598 0.3770 0.4534 0.3402 0.4272 0.4583 0.4548 0.5352 1.3738 0.7732 1.0847 0.5239 1.0329 1.2132 0.6966 0.6614 0.6920 1.0302 0.5428 1.1703 0.7840 2.6868 0.9018 0.9562 1.5000 0.8937 0.7854 1.9633 1.2649 0.8285 1.3103 1.2908 1.2839 1.0825 1.1318 1.2732 1.2862 1.3182 1.2702 1.6875 2.0194 1.8984 1.6341 0.8941 1.1922 1.2097 1.7410 1.2675 2.0839 1.3811 1.6211 1.1428 1.2137 1.2563 1.5344 1.3825 1.4270 1.4483 1.3849 1.5497 1.4978 1.7100 1.8570 1.4033 7.1769 1.6722 1.3560 2.5885 1.3486 1.3250 1.3227 1.3453 1.3591 1.3653 1.3890 1.4083 2.8602 9.0501 9.2811 15.0263 5.0070 5.1054 5.1458 5.5049 5.5280 5.5737 5.6060 5.5134 5.6767 5.8234 5.8455 5.9368 5.9906 6.0551 6.0801 6.1790 6.1820 6.2258 6.2774 6.3931 6.3624 6.4351 6.5000 0.3200 0.0791 1.9667 0.7616 0.5442 3.3567 0.1430 0.3056 2.3693 2.4357 0.6611 3.4055 0.6128 1.3460 3.5066 4.6984 1.0820 1.5819 0.6086 0.6044 1.2056 0.5899 1.7983 4.4076 4.9905 11.1812 4.0348 10.8211 0.9500 6.3174 2.4252 47.5065 9.8075 11.9200 38.4250 1.1599 1.6558 9.3127 0.2790 0.0706 19.0942 70.1527 2.3849 0.5207 8.1871 3.7515 0.4426 20.2216 45.0358 0.5967 17.5356 4.5778 6.6482 8.7458 6.6436 23.3953 16.0656 13.8848 26.3945 19.8366 23.8899 37.3080 24.0319 4.3736 19.7645 87.1386 171.8698 7.4142 1.6354 4.8847 15.6391 4.5203 3.0226 9.1347 33.7581 2.2909 1.7572 3.9501 3.4880 6.4261 12.9487 6.6026 20.9917 54.6478 1.3487 2.0336 6.4912 8.9241 8.0439 24.6378 7.7600 9.6531 23.1190 8.8034 4.0442 10.9536 10.9612 2.2698 3.2230 153.7944 61.9575 49.0562 140.7114 39.5263 27.2590 32.3250 19.1715 3.9350 23.6659 48.4368 58.3755 40.5539 45.8018 67.9154 32.6952 8.4373 9.6437 2.9603 2.4568 10.2531 29.0013 37.1883 11.6143 8 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 0.00 -0.02 0.01 0.01 -0.05 0.04 0.01 -0.03 0.00 0.02 0.02 -0.01 0.01 -0.03 0.00 0.03 -0.01 -0.02 0.03 0.06 -0.06 0.01 -0.06 0.00 0.01 -0.06 0.03 0.01 -0.03 0.03 0.02 0.09 -0.04 0.02 0.01 -0.02 0.01 -0.02 -0.01 -0.09 0.19 0.02 0.08 -0.18 -0.03 -0.01 -0.03 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