Gaussian 09 GINC-KIMIK2032 CBGUSER 000293172 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.21339999999987 0 1 AuxInfo=1/0/N:8,9,10,11,20,21,18,19,12,13,14,15,2,3,16,17,4,5,6,7,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:47OCCC3C3C3C3CCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4;s1s5;s2;s2;s3;s3;s4;s5;s6;s7;s14;s15;s12s16;s13s17;s16;s17;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26960.inp" -scrdir="/scratch/" chk=000293172.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000293172 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 6 7 4 8 9 22 5 10 11 23 6 12 7 13 14 15 24 25 26 27 28 29 30 31 32 33 34 35 18 36 19 37 16 38 17 39 18 20 19 21 40 41 42 43 44 45 46 47 1.3982 1.3982 1.5136 1.5342 1.5342 1.1247 1.5136 1.5342 1.5342 1.1247 1.4103 1.3994 1.4103 1.3994 1.3961 1.3961 1.0946 1.0951 1.096 1.0964 1.0948 1.0947 1.0946 1.0951 1.096 1.0964 1.0948 1.0946 1.3982 1.0907 1.3982 1.0907 1.4033 1.0873 1.4033 1.0873 1.4029 1.4939 1.4029 1.4939 1.0869 1.0869 1.1004 1.099 1.0975 1.1004 1.0989 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 8 8 9 5 5 5 10 10 11 2 2 6 3 3 7 1 1 4 1 1 5 2 2 2 24 24 25 2 2 2 27 27 28 3 3 3 30 30 31 3 3 3 33 33 34 4 4 18 5 5 19 6 6 16 7 7 17 14 14 18 15 15 19 12 12 16 13 13 17 16 16 16 42 42 43 17 17 17 45 45 46 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 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 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 21 21 21 21 21 21 7 8 9 22 9 22 22 10 11 23 11 23 23 6 12 12 7 13 13 4 14 14 5 15 15 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 18 36 36 19 37 37 16 38 38 17 39 39 18 20 20 19 21 21 16 40 40 17 41 41 42 43 44 43 44 44 45 46 47 46 47 47 119.6268 110.8066 110.3993 108.3071 111.3482 107.8948 107.9582 110.7976 110.407 108.3084 111.3485 107.8964 107.9563 120.9951 122.1687 116.8347 120.9971 122.1667 116.8348 114.6563 122.1797 122.9918 114.6567 122.1792 122.9919 112.0852 111.0123 110.9946 107.4322 107.4706 107.6378 110.905 111.1205 111.983 107.6695 107.3947 107.5656 112.0837 111.0136 110.9935 107.4342 107.4697 107.6381 110.9057 111.1191 111.9851 107.6692 107.3953 107.5637 121.437 119.1837 119.3789 121.4368 119.1834 119.3794 118.7505 120.4754 120.77 118.7505 120.474 120.7714 119.5185 119.6793 120.7992 119.5184 119.6856 120.7929 120.4659 119.5155 120.0184 120.466 119.5164 120.0173 110.7524 111.704 112.7656 107.0844 107.1233 107.1129 110.7444 111.7182 112.7595 107.084 107.1244 107.1119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 8 8 9 9 22 22 4 4 4 9 9 9 22 22 22 4 4 4 8 8 8 22 22 22 10 10 11 11 23 23 5 5 5 11 11 11 23 23 23 5 5 5 10 10 10 23 23 23 2 2 12 12 2 2 6 6 3 3 13 13 3 3 7 7 1 1 4 4 1 1 5 5 4 4 36 36 5 5 37 37 6 6 38 38 7 7 39 39 14 14 20 20 14 14 14 18 18 18 15 15 21 21 15 15 15 19 19 19 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 6 6 7 7 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 12 12 12 12 7 7 7 7 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 21 4 14 5 15 6 12 6 12 6 12 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 7 13 7 13 7 13 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 14 1 14 18 36 18 36 1 15 1 15 19 37 19 37 16 38 16 38 17 39 17 39 16 40 16 40 17 41 17 41 18 20 18 20 19 21 19 21 12 40 12 40 42 43 44 42 43 44 13 41 13 41 45 46 47 45 46 47 147.6135 -37.0234 147.6168 -37.0215 -122.0072 58.4415 114.1578 -65.3935 -3.8459 176.6027 -65.2548 174.6006 54.9265 58.0347 -62.1098 178.2161 176.3335 56.1889 -63.4852 -56.2206 -175.9469 63.7331 -179.7424 60.5314 -59.7887 61.997 -57.7292 -178.0493 -121.8826 58.5562 114.2829 -65.2783 -3.7237 176.715 -65.213 174.64 54.9654 58.0802 -62.0668 178.2586 176.3778 56.2309 -63.4438 -56.189 -175.9143 63.7675 -179.7049 60.5698 -59.7484 62.0335 -57.6919 -178.01 -4.5386 -179.8594 175.0358 -0.285 -179.9532 -0.1685 0.4778 -179.7375 -4.5465 -179.8658 175.0373 -0.2821 -179.9461 -0.1629 0.4754 -179.7414 -174.9973 4.2669 -0.0226 179.2416 -174.9984 4.2661 -0.0252 179.2392 -0.37 179.8122 179.8457 0.0279 -0.3684 179.8133 179.8488 0.0305 0.1472 179.515 -179.1148 0.253 0.1487 179.5069 -179.1134 0.2447 0.0433 179.8601 -179.3173 0.4995 -71.5642 47.7075 168.4047 107.7953 -132.9329 -12.2358 0.0421 179.8595 -179.3087 0.5086 -71.9199 47.3554 168.0573 107.4299 -133.2948 -12.5929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 282 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 47 47 47 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= 15931 NPrTT= 79920 LenC2= 14263 LenP2D= 44598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.08D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00287 0.00313 0.00313 0.00314 0.00394 0.00563 0.00672 0.00846 0.01408 0.01435 0.01566 0.01572 0.01686 0.01992 0.02019 0.02039 0.02051 0.02063 0.02074 0.02080 0.02095 0.02097 0.02105 0.02105 0.02119 0.02127 0.02504 0.03248 0.03722 0.04060 0.04827 0.04911 0.05351 0.05359 0.05458 0.05520 0.05526 0.05581 0.05590 0.05591 0.05744 0.05788 0.07168 0.07172 0.07249 0.07251 0.13286 0.14331 0.15756 0.15982 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16019 0.16039 0.16071 0.16128 0.16261 0.16662 0.16849 0.17804 0.18461 0.22081 0.22368 0.22941 0.23479 0.23586 0.24597 0.24823 0.24938 0.24995 0.25004 0.25773 0.27435 0.28101 0.29018 0.29036 0.29039 0.30990 0.31060 0.31087 0.32320 0.33020 0.33028 0.33636 0.33677 0.33799 0.33810 0.33955 0.33958 0.33984 0.34094 0.34126 0.34136 0.34202 0.34234 0.34257 0.34264 0.34273 0.34282 0.34288 0.34380 0.34722 0.34742 0.35038 0.35126 0.35172 0.35227 0.36472 0.41214 0.41292 0.41689 0.43167 0.44210 0.44546 0.45285 0.45637 0.45689 0.45916 0.46122 0.46571 0.50010 0.55165 RFO step: Lambda=-1.05277633D-07. 1 2 3 0.00221740 0.00000260 0.00000000 0.00000165 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 2.69093 2.69096 2.89214 2.92037 2.94098 2.09382 2.89215 2.92036 2.94097 2.09385 2.68780 2.67496 2.68767 2.67510 2.66573 2.66582 2.09091 2.08880 2.08883 2.08562 2.09067 2.09044 2.09090 2.08880 2.08883 2.08562 2.09068 2.09045 2.67101 2.06922 2.67093 2.06922 2.67675 2.07064 2.67665 2.07065 2.67704 2.87161 2.67713 2.87161 2.07186 2.07188 2.09218 2.08874 2.08575 2.09223 2.08864 2.08578 2.11200 1.98344 1.92282 1.86794 1.92909 1.88910 1.86642 1.98352 1.92281 1.86791 1.92906 1.88906 1.86645 2.10020 2.15194 2.03068 2.10018 2.15200 2.03064 2.02877 2.11590 2.13614 2.02909 2.11554 2.13617 1.94927 1.91762 1.94934 1.87037 1.88740 1.88703 1.93604 1.92828 1.92913 1.89006 1.89127 1.88768 1.94919 1.91758 1.94939 1.87038 1.88747 1.88701 1.93613 1.92826 1.92912 1.89005 1.89122 1.88769 2.12916 2.07743 2.07652 2.12915 2.07748 2.07649 2.10109 2.08600 2.09609 2.10112 2.08593 2.09613 2.06066 2.10359 2.11879 2.06060 2.10366 2.11877 2.10860 2.08905 2.08554 2.10864 2.08905 2.08549 1.94001 1.94762 1.94325 1.86915 1.87581 1.88454 1.93986 1.94764 1.94335 1.86924 1.87563 1.88465 2.53570 -0.67805 2.53184 -0.68216 -2.72864 0.44327 1.37891 -1.73236 -0.64422 2.52769 -1.18228 3.02784 0.93388 0.98997 -1.08309 3.10613 3.02858 0.95551 -1.13845 -0.99617 -3.09236 1.10209 3.08050 0.98432 -1.10442 1.02791 -1.06827 3.12618 -2.72957 0.44219 1.37798 -1.73345 -0.64518 2.52658 -1.18269 3.02750 0.93355 0.98958 -1.08342 3.10582 3.02818 0.95518 -1.13877 -0.99651 -3.09273 1.10173 3.08009 0.98388 -1.10484 1.02755 -1.06866 3.12580 -0.03751 -3.10603 3.07579 0.00728 3.11145 -0.04248 -0.00093 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0.00013 0.00012 -0.00003 0.00033 -0.00059 -0.00023 -0.00015 -0.00023 0.00042 0.00034 -0.00010 0.00037 -0.00069 -0.00021 -0.00017 -0.00023 0.00043 0.00037 0.00019 0.00039 -0.00018 0.00002 0.00030 0.00048 -0.00019 0.00000 -0.00022 -0.00031 -0.00014 -0.00024 -0.00026 -0.00027 -0.00019 -0.00020 0.00039 0.00017 0.00019 -0.00003 0.00037 0.00016 0.00019 -0.00003 -0.00019 -0.00010 0.00002 0.00012 -0.00021 -0.00022 -0.00018 -0.00043 -0.00045 -0.00041 -0.00016 -0.00015 0.00006 0.00007 -0.00011 -0.00013 -0.00010 -0.00034 -0.00035 -0.00032 -0.00022 -0.00023 0.00013 0.00001 -0.00005 -0.00008 0.00012 0.00000 -0.00003 -0.00007 0.00006 -0.00016 0.00010 -0.00018 -0.00001 -0.00003 -0.00001 0.00004 -0.00002 0.00006 0.00004 0.00005 -0.00001 0.00004 -0.00002 0.00004 0.00003 0.00005 0.00008 0.00001 0.00010 0.00001 0.00006 0.00003 0.00008 0.00003 -0.00008 -0.00005 -0.00011 -0.00005 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00014 0.00007 -0.00010 0.00015 0.00007 -0.00007 -0.00013 0.00007 -0.00005 0.00012 0.00001 -0.00006 -0.00010 -0.00003 0.00003 0.00001 -0.00007 0.00008 -0.00001 -0.00011 0.00011 -0.00002 -0.00016 0.00018 -0.00001 -0.00009 0.00011 -0.00013 -0.00007 0.00009 0.00010 0.00015 0.00019 0.00002 -0.00016 -0.00018 -0.00003 -0.00009 0.00009 -0.00010 -0.00006 0.00007 0.00009 0.00015 0.00014 -0.00001 -0.00015 -0.00012 -0.00003 0.00003 -0.00001 -0.00001 0.00004 0.00000 -0.00004 0.00000 0.00009 -0.00009 0.00000 0.00010 -0.00010 -0.00001 -0.00008 0.00009 -0.00001 -0.00009 0.00010 -0.00001 -0.00005 0.00006 -0.00001 -0.00006 0.00007 0.00012 -0.00006 -0.00004 -0.00001 0.00001 -0.00002 0.00011 -0.00005 -0.00004 -0.00001 0.00001 -0.00002 0.00017 -0.00003 0.00081 0.00082 0.00104 0.00104 0.00097 0.00097 0.00110 0.00110 0.00044 0.00051 0.00040 0.00041 0.00048 0.00037 0.00025 0.00032 0.00021 -0.00015 -0.00018 -0.00027 -0.00022 -0.00024 -0.00033 -0.00010 -0.00012 -0.00022 0.00090 0.00075 0.00088 0.00072 0.00095 0.00079 0.00059 0.00066 0.00056 0.00059 0.00066 0.00056 0.00044 0.00051 0.00040 0.00007 0.00006 0.00002 0.00001 0.00000 -0.00005 0.00013 0.00012 0.00008 -0.00022 -0.00002 -0.00022 -0.00003 -0.00008 -0.00019 -0.00008 -0.00019 -0.00007 -0.00008 0.00008 0.00007 -0.00001 -0.00011 -0.00016 -0.00026 0.00045 0.00008 0.00023 -0.00014 0.00017 -0.00017 0.00017 -0.00017 -0.00002 0.00025 0.00010 0.00036 0.00001 0.00019 0.00011 0.00029 -0.00032 -0.00007 0.00005 0.00030 -0.00032 -0.00006 0.00002 0.00028 0.00021 -0.00005 -0.00003 -0.00030 0.00129 0.00131 0.00122 0.00155 0.00157 0.00147 0.00023 0.00005 -0.00003 -0.00020 0.00103 0.00105 0.00097 0.00129 0.00131 0.00123 -0.00011 -0.00012 0.00002 0.00009 -0.00010 -0.00008 0.00002 0.00008 -0.00008 -0.00007 -0.00001 -0.00006 0.00003 -0.00008 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00007 0.00002 0.00004 0.00000 0.00003 -0.00001 0.00005 0.00002 0.00004 0.00003 0.00002 0.00005 0.00002 0.00004 0.00002 0.00005 0.00002 -0.00003 -0.00002 -0.00004 -0.00003 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00011 0.00005 -0.00011 0.00001 0.00009 -0.00001 -0.00004 0.00002 -0.00005 0.00000 0.00004 0.00000 -0.00001 -0.00004 -0.00001 0.00004 -0.00005 0.00001 0.00003 -0.00004 0.00004 -0.00004 -0.00006 0.00007 -0.00004 0.00000 0.00003 -0.00013 -0.00003 0.00005 0.00009 0.00012 0.00011 0.00004 -0.00008 -0.00019 -0.00001 -0.00001 0.00002 -0.00011 -0.00001 0.00004 0.00007 0.00012 0.00008 0.00002 -0.00007 -0.00015 -0.00001 0.00001 0.00002 -0.00003 0.00002 0.00002 -0.00004 0.00002 0.00003 -0.00005 0.00002 0.00004 -0.00006 0.00000 -0.00005 0.00006 0.00000 -0.00006 0.00006 -0.00002 -0.00003 0.00004 -0.00002 -0.00004 0.00005 0.00006 -0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00006 -0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00037 -0.00019 0.00088 0.00043 0.00277 0.00336 0.00269 0.00329 0.00279 0.00339 0.00048 0.00050 0.00045 0.00044 0.00046 0.00042 0.00044 0.00046 0.00041 0.00024 0.00018 0.00010 0.00019 0.00013 0.00005 0.00017 0.00012 0.00004 0.00269 0.00316 0.00265 0.00312 0.00270 0.00317 0.00069 0.00070 0.00066 0.00067 0.00068 0.00065 0.00068 0.00069 0.00065 0.00033 0.00029 0.00024 0.00030 0.00026 0.00022 0.00029 0.00025 0.00021 -0.00025 0.00031 -0.00081 -0.00025 -0.00023 -0.00043 0.00034 0.00015 -0.00017 0.00029 -0.00060 -0.00015 -0.00018 -0.00034 0.00028 0.00011 0.00064 0.00048 0.00005 -0.00011 0.00047 0.00032 -0.00001 -0.00017 -0.00024 -0.00007 -0.00005 0.00012 -0.00024 -0.00008 -0.00008 0.00008 0.00007 0.00010 0.00024 0.00027 0.00006 0.00009 0.00021 0.00025 0.00002 -0.00015 -0.00001 -0.00018 0.00108 0.00109 0.00103 0.00111 0.00112 0.00106 0.00007 -0.00009 0.00004 -0.00013 0.00092 0.00093 0.00088 0.00096 0.00096 0.00091 2.69082 2.69084 2.89217 2.92046 2.94088 2.09374 2.89217 2.92044 2.94089 2.09378 2.68779 2.67490 2.68770 2.67502 2.66575 2.66582 2.09090 2.08883 2.08881 2.08569 2.09069 2.09048 2.09090 2.08882 2.08881 2.08568 2.09069 2.09049 2.67104 2.06924 2.67097 2.06923 2.67679 2.07066 2.67670 2.07067 2.67702 2.87158 2.67709 2.87158 2.07188 2.07189 2.09220 2.08876 2.08577 2.09225 2.08866 2.08580 2.11211 1.98349 1.92271 1.86795 1.92918 1.88909 1.86638 1.98355 1.92276 1.86791 1.92910 1.88905 1.86644 2.10016 2.15193 2.03072 2.10013 2.15201 2.03067 2.02874 2.11595 2.13610 2.02903 2.11561 2.13613 1.94926 1.91765 1.94920 1.87034 1.88745 1.88712 1.93616 1.92839 1.92917 1.88998 1.89108 1.88767 1.94918 1.91760 1.94928 1.87036 1.88752 1.88709 1.93625 1.92834 1.92914 1.88998 1.89107 1.88767 2.12917 2.07745 2.07650 2.12917 2.07750 2.07645 2.10110 2.08604 2.09604 2.10114 2.08597 2.09607 2.06065 2.10354 2.11885 2.06060 2.10360 2.11883 2.10858 2.08902 2.08558 2.10862 2.08901 2.08555 1.94007 1.94758 1.94323 1.86914 1.87583 1.88452 1.93992 1.94761 1.94333 1.86924 1.87565 1.88464 2.53607 -0.67824 2.53273 -0.68173 -2.72588 0.44664 1.38160 -1.72907 -0.64143 2.53108 -1.18180 3.02834 0.93433 0.99042 -1.08263 3.10655 3.02902 0.95597 -1.13803 -0.99594 -3.09218 1.10219 3.08069 0.98445 -1.10437 1.02808 -1.06816 3.12621 -2.72689 0.44534 1.38063 -1.73033 -0.64248 2.52975 -1.18200 3.02819 0.93421 0.99025 -1.08274 3.10646 3.02886 0.95587 -1.13812 -0.99619 -3.09244 1.10197 3.08040 0.98414 -1.10463 1.02784 -1.06841 3.12601 -0.03777 -3.10572 3.07498 0.00703 3.11122 -0.04291 -0.00059 3.12847 -0.03795 -3.10574 3.07507 0.00728 3.11138 -0.04281 -0.00070 3.12829 -3.07018 0.06791 -0.00584 3.13225 -3.07018 0.06802 -0.00599 3.13221 -0.00710 3.13499 -3.13616 0.00592 -0.00722 3.13493 -3.13622 0.00593 -0.00198 3.12139 -3.14004 -0.01667 -0.00207 3.12080 -3.14025 -0.01738 0.00827 -3.13382 -3.11494 0.02616 -1.28092 0.80438 2.91141 1.84184 -2.35604 -0.24902 0.00849 -3.13365 -3.11421 0.02683 -1.29259 0.79275 2.90001 1.82965 -2.36820 -0.26094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000011 0.009183 0.002217 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.345308e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 6 7 4 8 9 22 5 10 11 23 6 12 7 13 14 15 24 25 26 27 28 29 30 31 32 33 34 35 18 36 19 37 16 38 17 39 18 20 19 21 40 41 42 43 44 45 46 47 1.424 1.424 1.5305 1.5454 1.5563 1.108 1.5305 1.5454 1.5563 1.108 1.4223 1.4155 1.4223 1.4156 1.4106 1.4107 1.1065 1.1053 1.1054 1.1037 1.1063 1.1062 1.1065 1.1053 1.1054 1.1037 1.1063 1.1062 1.4134 1.095 1.4134 1.095 1.4165 1.0957 1.4164 1.0957 1.4166 1.5196 1.4167 1.5196 1.0964 1.0964 1.1071 1.1053 1.1037 1.1072 1.1053 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 4 8 8 9 5 5 5 10 10 11 2 2 6 3 3 7 1 1 4 1 1 5 2 2 2 24 24 25 2 2 2 27 27 28 3 3 3 30 30 31 3 3 3 33 33 34 4 4 18 5 5 19 6 6 16 7 7 17 14 14 18 15 15 19 12 12 16 13 13 17 16 16 16 42 42 43 17 17 17 45 45 46 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 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 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 21 21 21 21 21 21 7 8 9 22 9 22 22 10 11 23 11 23 23 6 12 12 7 13 13 4 14 14 5 15 15 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 18 36 36 19 37 37 16 38 38 17 39 39 18 20 20 19 21 21 16 40 40 17 41 41 42 43 44 43 44 44 45 46 47 46 47 47 121.0089 113.6429 110.1694 107.0249 110.5288 108.2373 106.938 113.6475 110.1687 107.0233 110.5269 108.2349 106.9399 120.3325 123.2968 116.3495 120.3314 123.3003 116.3473 116.2402 121.2324 122.3919 116.2583 121.2117 122.3934 111.6848 109.8717 111.6888 107.1643 108.14 108.1187 110.9269 110.4823 110.531 108.2926 108.3618 108.1563 111.6803 109.8694 111.6919 107.1646 108.1442 108.1179 110.9319 110.4813 110.5303 108.2917 108.3588 108.1565 121.992 119.0282 118.9761 121.9913 119.0306 118.9743 120.3833 119.5192 120.0972 120.3854 119.5151 120.0993 118.067 120.5268 121.3977 118.0637 120.5309 121.3964 120.8137 119.6936 119.4927 120.8162 119.6938 119.49 111.1542 111.5904 111.3401 107.0944 107.4761 107.9759 111.1458 111.5917 111.3457 107.0998 107.4658 107.9823 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 6 6 8 8 9 9 22 22 4 4 4 9 9 9 22 22 22 4 4 4 8 8 8 22 22 22 10 10 11 11 23 23 5 5 5 11 11 11 23 23 23 5 5 5 10 10 10 23 23 23 2 2 12 12 2 2 6 6 3 3 13 13 3 3 7 7 1 1 4 4 1 1 5 5 4 4 36 36 5 5 37 37 6 6 38 38 7 7 39 39 14 14 20 20 14 14 14 18 18 18 15 15 21 21 15 15 15 19 19 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 6 6 7 7 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 12 12 12 12 7 7 7 7 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 4 14 5 15 6 12 6 12 6 12 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 7 13 7 13 7 13 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 14 1 14 18 36 18 36 1 15 1 15 19 37 19 37 16 38 16 38 17 39 17 39 16 40 16 40 17 41 17 41 18 20 18 20 19 21 19 21 12 40 12 40 42 43 44 42 43 44 13 41 13 41 45 46 47 45 46 145.2851 -38.8495 145.064 -39.0848 -156.3398 25.3976 79.0058 -99.2568 -36.9113 144.8261 -67.7396 173.4825 53.5075 56.7213 -62.0567 177.9684 173.5247 54.7468 -65.2282 -57.0766 -177.1793 63.1451 176.4998 56.3971 -63.2785 58.8951 -61.2076 179.1168 -156.393 25.3354 78.9522 -99.3193 -36.9659 144.7626 -67.7632 173.4627 53.4883 56.6987 -62.0754 177.9502 173.502 54.7279 -65.2465 -57.0961 -177.2004 63.1248 176.4763 56.372 -63.3029 58.8743 -61.23 179.0952 -2.1494 -177.9625 176.2301 0.417 178.273 -2.4339 -0.0536 179.2395 -2.1649 -177.9625 176.2231 0.4254 178.2792 -2.4332 -0.056 179.2316 -175.9449 3.8634 -0.3373 179.471 -175.9356 3.879 -0.3425 179.4721 -0.3929 179.6257 -179.6864 0.3323 -0.3997 179.6227 -179.6877 0.3348 -0.1176 178.8367 -179.9248 -0.9705 -0.1218 178.8035 -179.9354 -1.0101 0.4726 -179.546 -178.4721 1.5093 -73.4534 46.0253 166.7521 105.4656 -135.0557 -14.3289 0.4827 -179.5398 -178.4328 1.5447 -74.1125 45.3683 166.108 104.7765 -135.7428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.21339999999987 AuxInfo=1/0/N:8,9,10,11,20,21,18,19,12,13,14,15,2,3,16,17,4,5,6,7,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:47OCCC3C3C3C3CCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4;s1s5;s2;s2;s3;s3;s4;s5;s6;s7;s14;s15;s12s16;s13s17;s16;s17;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.775033 0.000000 2.775082 4.977482 0.000000 2.364134 1.513625 4.959872 0.000000 2.364132 4.959793 1.513623 4.726571 0.000000 1.398224 2.545279 4.035596 1.410273 3.594644 0.000000 1.398225 4.035552 2.545294 3.594636 1.410263 2.417230 0.000000 3.933727 1.534221 6.224095 2.508919 6.008559 3.620982 4.975733 0.000000 3.758407 1.534244 5.442494 2.502772 5.811011 3.556813 5.118467 2.534072 0.000000 3.932225 6.222608 1.534220 6.006676 2.508782 4.973732 3.619983 7.569226 6.524795 0.000000 3.760280 5.445220 1.534237 5.813377 2.502882 5.120331 3.557903 6.529214 5.823197 2.534070 0.000000 3.636984 2.550439 6.217936 1.399371 5.958581 2.393502 4.768758 3.089043 3.139407 7.121582 7.162068 0.000000 3.636992 6.217878 2.550420 5.958581 1.399380 4.768766 2.393503 7.123761 7.159807 3.089769 3.138532 7.147974 0.000000 2.446087 3.846485 4.676098 2.466197 4.072318 1.396094 2.933583 4.798981 4.744463 5.288169 5.977173 2.803259 5.045981 0.000000 2.446092 4.676079 3.846505 4.072286 2.466199 2.933571 1.396105 5.290505 5.975846 4.798105 4.745406 5.045952 2.803263 3.099808 0.000000 3.707238 4.352869 6.011102 2.839409 5.474923 2.408969 4.314200 5.112422 5.099318 6.549701 7.305826 2.431475 6.429399 1.403330 4.323373 0.000000 3.707235 6.011074 4.352871 5.474881 2.839411 4.314179 2.408970 6.552208 7.304376 5.112115 5.099583 6.429360 2.431480 4.323364 1.403320 5.506263 0.000000 4.159964 3.838380 6.667046 2.440134 6.273907 2.766043 5.061454 4.395328 4.427592 7.362154 7.813594 1.398218 7.353679 2.424310 5.154113 1.402855 6.448658 0.000000 4.159965 6.667001 3.838360 6.273884 2.440132 5.061448 2.766042 7.364596 7.811709 4.395699 4.427072 7.353660 1.398210 5.154128 2.424311 6.448685 1.402867 7.434592 0.000000 4.949934 5.846754 6.973851 4.333328 6.360428 3.779136 5.299707 6.563419 6.544724 7.272867 8.373263 3.803631 7.133175 2.505465 5.129235 1.493947 6.084467 2.519146 7.018541 0.000000 4.950008 6.973910 5.846757 6.360492 4.333331 5.299810 3.779193 7.275546 8.372268 6.563106 6.544963 7.133274 3.803582 5.129398 2.505539 6.084660 1.493949 7.018687 2.519079 6.462780 0.000000 2.230807 1.124732 4.105284 2.150716 4.108367 2.598111 3.355181 2.163169 2.164028 5.468030 4.418930 3.448329 5.337647 3.993719 4.138262 4.814458 5.375530 4.590106 5.873854 6.278068 6.453466 0.000000 2.230656 4.104387 1.124729 4.108268 2.150730 3.355465 2.598099 5.468045 4.415320 2.163188 2.163996 5.337799 3.448374 4.139116 3.993737 5.376422 4.814492 5.874437 4.590149 6.454599 6.278134 3.348248 0.000000 4.714695 2.194260 7.117685 2.827851 6.918377 4.126052 5.818295 1.094590 2.794203 8.388099 7.513494 2.889150 8.060465 5.132923 6.069009 5.150230 7.367695 4.178641 8.262754 6.540332 8.004583 3.097008 6.288589 0.000000 4.548733 2.181247 6.507646 3.464225 6.407647 4.495773 5.533709 1.095064 2.810251 7.916910 6.559597 4.130508 7.489255 5.759102 5.924396 6.166771 7.100029 5.466721 7.799169 7.630623 7.856066 2.477303 5.793606 1.765068 0.000000 3.868169 2.181711 6.280940 2.731135 5.805331 3.563892 4.666298 1.095974 3.491282 7.660340 6.622597 3.327445 6.776603 4.630497 4.708903 4.994093 5.893409 4.436805 6.822825 6.376606 6.456244 2.525649 5.669786 1.766236 1.768507 0.000000 3.552820 2.180895 4.869024 2.731907 5.439520 3.457515 4.917116 3.491117 1.096357 5.775873 5.358953 3.426271 6.830106 4.543844 5.945237 4.988058 7.245038 4.512023 7.617709 6.361551 8.425806 2.515498 3.773797 3.804931 3.813301 4.335754 0.000000 4.406886 2.182424 5.755152 3.461164 6.235651 4.450680 5.684298 2.799183 1.094799 6.904465 5.851193 4.164172 7.545714 5.719230 6.581429 6.157455 7.842017 5.490021 8.258007 7.615977 8.933619 2.489755 4.790327 3.145423 2.631300 3.811893 1.768961 0.000000 4.551348 2.193061 6.411904 2.806641 6.730019 4.050086 5.931639 2.806262 1.094651 7.413655 6.883638 2.925869 8.081715 5.058406 6.680276 5.113091 8.052102 4.191451 8.664105 6.496006 9.031060 3.097366 5.356012 2.621681 3.183855 3.806739 1.765736 1.766411 0.000000 4.713213 7.116743 2.194241 6.916554 2.827327 5.816050 4.124734 8.388992 7.509747 1.094590 2.794531 8.058136 2.889383 6.065872 5.131543 7.364305 5.149287 8.259749 4.178402 8.000574 6.539319 6.289084 3.097026 9.257979 8.699892 8.392894 6.808151 7.842660 8.429732 0.000000 4.547769 6.506601 2.181260 6.406356 3.464159 5.532356 4.495165 7.916981 6.555479 1.095061 2.809924 7.487714 4.130914 5.922790 5.758546 7.098250 6.166566 7.797422 5.466930 7.854145 7.630409 5.794253 2.477614 8.698854 8.198811 8.146990 5.702144 6.857771 7.425834 1.765088 0.000000 3.865267 6.277487 2.181697 5.801472 2.731237 4.662564 3.562283 7.658306 6.616198 1.095975 3.491280 6.772347 3.329247 4.704985 4.629211 5.889194 4.994067 6.818424 4.438119 6.452151 6.376616 5.667986 2.525376 8.389933 8.144935 7.720053 5.836835 7.152436 7.401490 1.766226 1.768509 0.000000 3.556082 4.873733 2.180896 5.443802 2.731814 4.920636 3.459204 5.782240 5.361278 3.491117 1.096355 6.834363 3.424510 5.948105 4.545204 7.248222 4.988108 7.621523 4.510716 8.428449 6.361560 3.779009 2.515716 6.814036 5.708061 5.844944 5.090541 5.286519 6.447500 3.805010 3.813226 4.335747 0.000000 4.408213 5.757303 2.182403 6.237502 3.461218 5.685686 4.451400 6.907918 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AuxInfo=1/0/N:8,9,10,11,20,21,18,19,12,13,14,15,2,3,16,17,4,5,6,7,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:47OCCC3C3C3C3CCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4;s1s5;s2;s2;s3;s3;s4;s5;s6;s7;s14;s15;s12s16;s13s17;s16;s17;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.825581 0.000000 2.825910 5.113830 0.000000 2.416959 1.530457 5.077768 0.000000 2.417153 5.078982 1.530460 4.830021 0.000000 1.423981 2.562021 4.102318 1.422323 3.665402 0.000000 1.423995 4.103750 2.561951 3.666217 1.422256 2.478861 0.000000 4.301988 1.545395 6.615135 2.574406 6.530836 3.863058 5.490724 0.000000 3.239594 1.556299 4.786651 2.531180 5.217955 3.273436 4.594055 2.548949 0.000000 4.302640 6.614800 1.545388 6.529301 2.574470 5.489280 3.863202 8.120861 6.145286 0.000000 3.238757 4.786808 1.556294 5.216983 2.531168 4.592606 3.272858 6.146068 4.317832 2.548910 0.000000 3.695533 2.593186 6.337222 1.415525 6.057515 2.411210 4.842877 2.991143 3.489877 7.722693 6.585023 0.000000 3.695705 6.339308 2.593298 6.058111 1.415603 4.842287 2.411190 7.725379 6.586546 2.991098 3.490498 7.237005 0.000000 2.469967 3.875130 4.709146 2.482459 4.119111 1.410646 2.999651 5.030214 4.531048 5.880689 5.547948 2.807369 5.097287 0.000000 2.469769 4.711589 3.875128 4.121228 2.482460 3.000555 1.410692 5.883240 5.550132 5.030406 4.530650 5.099618 2.807348 3.209471 0.000000 3.762257 4.418763 6.068533 2.889108 5.534829 2.453076 4.392623 5.262750 5.139293 7.204414 6.865846 2.460897 6.480921 1.416476 4.430673 0.000000 3.762104 6.071472 4.418825 5.536944 2.889167 4.393182 2.453094 7.207855 6.868221 5.262910 5.139340 6.483193 2.460930 4.429895 1.416422 5.599117 0.000000 4.218627 3.894396 6.759098 2.474171 6.354379 2.796684 5.138414 4.389194 4.692315 8.020293 7.295702 1.413438 7.422354 2.429299 5.232121 1.416630 6.515968 0.000000 4.218606 6.761864 3.894441 6.355800 2.474193 5.138320 2.796646 8.023755 7.297780 4.389172 4.692767 7.423510 1.413394 5.230273 2.429250 6.514517 1.416677 7.497996 0.000000 5.018518 5.937734 7.012636 4.408488 6.411153 3.847065 5.390531 6.747107 6.598169 7.953294 8.010594 3.860377 7.172440 2.549941 5.271263 1.519588 6.205116 2.561052 7.088438 0.000000 5.018302 7.015950 5.937781 6.414007 4.408538 5.391669 3.847114 7.957234 8.013277 6.747310 6.598026 7.176008 3.860374 5.271495 2.549948 6.206538 1.519590 7.091469 2.561078 6.634729 0.000000 2.476009 1.108002 4.633954 2.136108 4.455812 2.677840 3.519174 2.165099 2.157426 6.168828 4.180975 3.390970 5.617718 4.062650 4.076302 4.855848 5.346518 4.565719 5.995263 6.348196 6.300399 0.000000 2.477023 4.633097 1.108019 4.453786 2.136100 3.517454 2.678034 6.168091 4.180255 2.165075 2.157460 5.614589 3.390830 4.073718 4.062815 5.343063 4.855874 5.991580 4.565553 6.296885 6.348296 4.385487 0.000000 4.955823 2.208198 7.247612 2.919796 7.274919 4.321446 6.244348 1.106463 2.790481 8.707656 6.847778 2.905977 8.532819 5.342674 6.692769 5.340471 8.061918 4.269535 8.881038 6.764359 8.822157 3.099876 6.664515 0.000000 4.855215 2.184337 6.871837 3.516796 6.885046 4.686733 5.978522 1.105348 2.805424 8.354086 6.158003 4.081819 8.049060 5.952450 6.427951 6.305827 7.680630 5.484188 8.403109 7.805008 8.455558 2.463427 6.534060 1.779863 0.000000 4.589901 2.207411 7.111218 2.810809 6.794137 4.025745 5.617723 1.105360 3.524133 8.647631 6.733864 3.019839 7.876257 5.057705 5.740486 5.185059 7.013040 4.290178 7.979132 6.609118 7.565616 2.559217 6.730263 1.790990 1.789845 0.000000 2.671593 2.206159 3.785555 2.767335 4.382648 3.009502 3.963028 3.513938 1.103665 5.087608 3.445926 3.880676 5.780623 4.200286 5.105235 5.018950 6.360502 4.868880 6.626376 6.401226 7.630655 2.495019 3.121570 3.825850 3.798062 4.380873 0.000000 3.989318 2.202503 5.177784 3.495507 5.712546 4.241316 5.225659 2.772267 1.106337 6.486923 4.381073 4.453100 7.028472 5.559973 6.189916 6.212617 7.434538 5.726065 7.784599 7.685593 8.582954 2.505035 4.730128 3.081367 2.573424 3.807881 1.791240 0.000000 3.982930 2.203032 5.544496 2.811233 6.041590 3.708656 5.392109 2.828535 1.106214 6.814198 5.216269 3.352925 7.439187 4.767807 6.330150 5.115552 7.689592 4.496902 8.157059 6.507567 8.809361 3.087405 4.783089 2.619126 3.214759 3.832959 1.791922 1.791763 0.000000 4.956079 7.247691 2.208133 7.273841 2.919995 6.243097 4.321517 8.708260 6.847168 1.106458 2.790187 8.530801 2.906483 6.690442 5.342897 8.058953 5.340907 8.878249 4.270034 8.818573 6.764775 6.665647 3.099805 9.382640 8.850350 9.193191 5.838368 7.072557 7.610129 0.000000 4.855748 6.870684 2.184297 6.882723 3.516800 5.976652 4.686754 8.353209 6.156386 1.105343 2.805496 8.045358 4.081822 6.425088 5.952531 7.676566 6.305922 8.398693 5.484173 8.451169 7.805148 6.534052 2.463233 8.848843 8.536931 8.996667 5.074367 6.426714 6.727520 1.779859 0.000000 4.591158 7.110988 2.207442 6.792711 2.810804 5.616541 4.026176 8.647579 6.733261 1.105359 3.524119 7.873522 3.019142 5.738073 5.058090 7.009505 5.185086 7.975519 4.289625 7.561449 6.609303 6.731154 2.559350 9.192442 8.997472 9.113479 5.667040 7.212087 7.319461 1.791032 1.789831 0.000000 2.670193 3.785992 2.206218 4.382022 2.767549 3.961739 3.008968 5.088680 3.446424 3.513935 1.103664 5.779699 3.881638 5.103412 4.200015 6.358725 5.019293 6.624996 4.869729 7.628640 6.401346 3.122305 2.494991 5.839429 5.076202 5.667805 2.736104 3.480636 4.441054 3.825702 3.798002 4.380936 0.000000 3.988951 5.177390 2.202488 5.711196 3.495500 5.224261 4.240971 6.487105 4.380483 2.772009 1.106339 7.026391 4.453520 6.187886 5.559742 7.432029 6.212682 7.782071 5.726381 8.580295 7.685492 4.730257 2.505205 7.072631 6.427644 7.212131 3.479614 4.319677 5.159967 3.080652 2.573291 3.807754 1.791232 0.000000 3.981577 5.545123 2.203024 6.040997 2.811042 5.390670 3.707670 6.815665 5.216584 2.828684 1.106220 7.438214 3.353649 6.327863 4.766956 7.687348 5.115325 8.155410 4.497358 8.806605 6.507039 4.784263 3.087432 7.611407 6.729947 7.320781 4.440730 5.160883 6.179644 2.619039 3.215209 3.832988 1.791893 1.791773 0.000000 4.580529 2.805948 7.186485 2.169543 6.986279 3.410037 5.784886 2.633964 3.654547 8.597365 7.265696 1.094982 8.190671 3.902176 6.038133 3.443149 7.422821 2.167102 8.384878 4.726934 8.063457 3.734568 6.464867 2.227626 3.708440 2.651831 4.300848 4.470295 3.343466 9.393058 8.854693 8.820226 6.385485 7.631972 8.113724 0.000000 4.580793 7.188471 2.806139 6.986543 2.169639 5.784036 3.410029 8.600093 7.267021 2.633785 3.655638 8.190129 1.094982 6.035392 3.902155 7.419872 3.443168 8.383014 2.167043 8.059075 4.726900 6.468069 3.734352 9.395008 8.858623 8.823058 6.386133 7.634062 8.114319 2.228389 3.708431 2.650435 4.302229 4.471061 3.345033 9.137172 0.000000 2.702795 4.732786 4.383648 3.464011 3.656482 2.171112 2.739672 5.986751 5.281438 5.369881 5.465221 3.902893 4.447121 1.095734 2.891278 2.182585 3.880626 3.429477 4.545087 2.761570 4.770505 4.751498 3.855026 6.369184 6.845579 6.015900 4.769227 6.268416 5.598806 6.150107 6.011559 5.065088 5.214497 6.159217 6.167773 4.997781 5.340590 0.000000 2.702377 4.386045 4.732719 3.659309 3.463971 2.741341 2.171112 5.372197 5.467514 5.986946 5.280780 4.450723 3.902876 2.892757 1.095738 3.883219 2.182562 4.548659 3.429466 4.772134 2.761647 3.856989 4.751671 6.152465 6.013832 5.067175 5.216503 6.161068 6.170493 6.369333 6.845631 6.016442 4.768567 6.267985 5.597628 5.344470 4.997763 2.850821 0.000000 5.314705 4.768011 7.829816 3.458358 7.432763 3.892986 6.215357 5.012003 5.536694 9.059483 8.372008 2.176041 8.474530 3.426048 6.233649 2.176737 7.472167 1.096383 8.498618 2.769509 7.930877 5.513452 7.031028 4.712516 6.114187 4.838682 5.803805 6.539873 5.193150 9.939004 9.409279 8.975175 7.693067 8.824346 9.243957 2.487014 9.436445 4.342103 5.488219 0.000000 5.314695 7.832862 4.768090 7.434296 3.458399 6.215244 3.892955 9.063426 8.374234 5.011939 5.537397 8.475794 2.176009 6.231636 3.425991 7.470501 2.176757 8.498569 1.096390 7.927361 2.769495 7.035086 5.513229 9.942176 9.414328 8.979371 7.694476 8.827151 9.245664 4.713134 6.114169 4.837848 5.804941 6.540380 5.194021 9.438536 2.486947 5.484394 4.342089 9.472403 0.000000 5.316879 6.397594 6.964706 4.905197 6.536845 4.263498 5.702288 7.318736 6.820237 7.746247 8.063984 4.433398 7.318932 2.966406 5.784027 2.179260 6.681028 3.202284 7.386632 1.107134 7.250586 6.852180 6.168648 7.271500 8.354682 7.322509 6.505178 7.923308 6.650089 8.675745 8.153076 7.270446 7.798058 8.535037 8.912027 5.297633 8.105395 2.994075 5.459529 3.393708 8.213570 0.000000 5.164654 6.434748 7.036584 4.930227 6.238625 4.158155 5.244231 7.297472 7.197042 7.915306 8.119345 4.571177 6.800213 2.793536 4.897970 2.183337 5.630265 3.372890 6.540014 1.105313 5.899264 6.676176 6.458644 7.452248 8.323798 7.069120 6.934119 8.256671 7.247467 8.696324 8.531247 7.448921 7.794383 8.790294 8.813527 5.491192 7.691106 2.665398 4.424872 3.662080 7.284009 1.779574 0.000000 5.903069 6.437086 8.044767 4.924347 7.443876 4.625645 6.354843 7.032344 7.166300 9.026696 8.971645 4.087195 8.213659 3.458477 6.156595 2.179005 7.097354 2.679900 8.067561 1.103732 7.389965 6.940356 7.307383 6.934196 8.124814 6.809085 7.106468 8.244622 6.971274 9.896900 9.500697 8.655609 8.518811 9.525265 9.779682 4.762375 9.125258 3.815333 5.530294 2.438053 8.892695 1.782670 1.786882 0.000000 5.321487 6.976240 6.397203 6.549275 4.904806 5.711628 4.266509 7.759644 8.073319 7.316565 6.819340 7.333910 4.429849 5.793193 2.971010 6.693267 2.179175 7.401607 3.197696 7.261291 1.107160 6.179097 6.853792 8.689427 8.165789 7.285133 7.805469 8.543439 8.922342 7.267621 8.352922 7.320463 6.506178 7.922590 6.646820 8.121700 5.292468 5.465262 3.002593 8.229832 3.386175 7.968434 6.593137 7.943129 0.000000 5.160393 7.031514 6.434795 6.234412 4.930386 5.240495 4.155842 7.909091 8.115325 7.300034 7.194647 6.796814 4.573503 4.895810 2.789889 5.628931 2.183313 6.537938 3.375992 5.899044 1.105258 6.453301 6.675963 8.690238 8.525021 7.441905 7.791295 8.785640 8.809953 7.455248 8.325881 7.073445 6.930076 8.254542 7.244872 7.687506 5.494604 4.423671 2.658507 7.282494 3.667088 6.584195 5.090809 6.570468 1.779614 0.000000 5.902090 8.048471 6.437511 7.444718 4.924679 6.353065 4.625132 9.031687 8.974581 7.032529 7.168910 8.213740 4.088298 6.151166 3.457571 7.091934 2.179090 8.065000 2.681394 7.380984 1.103750 7.312758 6.939333 9.900541 9.507574 8.660906 8.520689 9.529556 9.781607 6.936171 8.124890 6.807459 7.109605 8.246937 6.975148 9.126791 4.763885 5.521993 3.813800 8.890022 2.440659 7.922019 6.561755 8.154595 1.782588 1.786925 0.000000 0.3573550 0.2158000 0.1716664 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= 256 256 258 258 258 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 15931 NPrTT= 79920 LenC2= 14231 LenP2D= 44422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.88D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 257 258 258 258 258 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -851.299562940202 -851.445892155437 -0.146329215235 -851.722662718541 -0.276770563105 -851.294059805375 0.428602913166 -851.739012635379 -0.444952830004 -851.785823462667 -0.046810827288 -851.786289156439 -0.000465693772 -851.786310231545 -0.000021075106 -851.786313072428 -0.000002840884 -851.786380226980 -0.000067154552 -851.786380943252 -0.000000716273 -851.786380757675 0.000000185578 -851.786381036426 -0.000000278751 -851.786381044615 -0.000000008189 -851.786381045175 -0.000000000561 -851.786381045347 -0.000000000172 -851.786381045351 -0.000000000004 -851.786381045 17 8.481975096793e+02 -5.318100322966e+03 1.948578870734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845143. IVT= 227720 IEndB= 227720 NGot= 939524096 MDV= 345774546 LenX= 345774546 LenY= 345705461 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.11879855e-03 -6.39498299e-05 4.15079015e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000007251 -0.000002412 -0.003060077 0.012402076 0.003806861 -0.004096780 -0.012385551 -0.003756145 -0.004215706 0.003626999 0.000682991 -0.000713905 -0.003620448 -0.000680894 -0.000744500 -0.004891745 0.002925863 -0.008063127 0.004950092 -0.002901165 -0.008054442 0.001057312 0.004401966 0.000224416 0.001908760 -0.002978694 -0.004179731 -0.001069726 -0.004408855 0.000203688 -0.001860763 0.002984898 -0.004185063 -0.007413929 0.002390832 -0.003685716 0.007437824 -0.002378731 -0.003632811 -0.001149586 -0.001139428 0.000086221 0.001158029 0.001138763 0.000099420 -0.000544318 -0.001121194 0.005373683 0.000482908 0.001080909 0.005391060 -0.004906500 0.000091649 0.000381540 0.004902159 -0.000101096 0.000422323 0.000002722 -0.007002102 0.009990624 -0.000073059 0.006996132 0.010002511 -0.011828423 -0.002451546 0.003298491 0.011805756 0.002425086 0.003413360 -0.007422293 -0.001472486 0.001217554 0.000836601 0.003345827 -0.006445132 0.002495900 0.003171152 0.004642884 0.002592921 -0.005256235 -0.000615457 0.000717189 0.004296262 -0.006196814 -0.007421808 -0.000543015 0.002134498 0.007413889 0.001456543 0.001285622 -0.000785449 -0.003340644 -0.006455987 -0.002541341 -0.003172883 0.004619712 -0.002579217 0.005263215 -0.000631533 -0.000674937 -0.004284723 -0.006207977 0.007415573 0.000529072 0.002202033 -0.003446532 0.001349616 -0.001562457 0.003457391 -0.001344515 -0.001555450 0.003756084 -0.001868606 0.002415044 -0.003771269 0.001865656 0.002395506 -0.004815200 -0.001723140 0.003557696 0.004790381 0.001713889 0.003596413 0.001272432 -0.004674887 0.000491630 0.003397548 0.000917772 0.002879160 -0.004273825 0.000600197 0.000310139 -0.001243143 0.004689430 0.000490878 -0.003438090 -0.000912322 0.002823023 0.004269355 -0.000608867 0.000353537 0.012402076 0.004182327 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -851.796294729104 -851.796308655243 -0.000013926139 -851.796308505450 0.000000149793 -851.796308704107 -0.000000198657 -851.796308711135 -0.000000007028 -851.796308711891 -0.000000000756 -851.796308711968 -0.000000000078 -851.796308711984 -0.000000000016 -851.796308712 8 8.471984780911e+02 -5.290385454363e+03 1.935351131233e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845143. IVT= 227720 IEndB= 227720 NGot= 939524096 MDV= 345774546 LenX= 345774546 LenY= 345705461 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.793615 -9.958126 -9.958121 -9.912747 -9.912713 -9.905895 -9.905849 -9.901418 -9.901384 -9.898290 -9.898245 -9.898219 -9.898173 -9.895154 -9.895111 -9.890109 -9.890080 -9.878657 -9.878634 -9.873867 -9.873861 -0.972791 -0.784080 -0.771070 -0.726418 -0.724882 -0.687714 -0.676779 -0.672844 -0.656343 -0.618148 -0.614320 -0.607030 -0.605873 -0.567896 -0.547510 -0.541121 -0.516745 -0.500582 -0.497651 -0.466025 -0.436955 -0.432557 -0.424153 -0.412105 -0.389498 -0.387209 -0.383076 -0.381046 -0.377777 -0.375210 -0.370654 -0.369867 -0.359773 -0.354826 -0.347254 -0.344349 -0.336506 -0.331540 -0.330435 -0.323009 -0.320669 -0.319614 -0.307142 -0.302774 -0.300363 -0.291266 -0.287203 -0.284102 -0.280290 -0.276468 -0.271522 -0.270661 -0.222218 -0.207910 -0.203880 -0.184023 -0.039061 -0.030372 -0.025989 -0.016982 0.059609 0.087243 0.090007 0.091041 0.099176 0.104702 0.106035 0.107380 0.109763 0.116037 0.116239 0.133214 0.136524 0.138396 0.138636 0.145104 0.153029 0.157077 0.157989 0.159497 0.165438 0.169287 0.172910 0.174469 0.175305 0.179786 0.180922 0.184603 0.187068 0.190001 0.190966 0.199285 0.203803 0.204605 0.208170 0.219247 0.224747 0.231503 0.234572 0.241153 0.249573 0.249632 0.254138 0.254936 0.259968 0.260760 0.271326 0.274034 0.288796 0.292832 0.294506 0.305086 0.307992 0.317480 0.321023 0.324660 0.331771 0.337197 0.337235 0.351907 0.356543 0.362804 0.362976 0.367245 0.375896 0.378314 0.382728 0.384349 0.393919 0.397626 0.399307 0.404060 0.408033 0.415069 0.421610 0.432607 0.438743 0.442982 0.447110 0.455991 0.458453 0.459717 0.467030 0.480987 0.481351 0.491349 0.500470 0.506410 0.510515 0.517831 0.526896 0.532994 0.548773 0.573629 0.575440 0.591710 0.599509 0.628129 0.633649 0.641456 0.664152 0.668786 0.685034 0.692797 0.737140 0.747570 0.751172 0.762839 0.777646 0.787801 0.807750 0.838554 0.894039 0.898408 0.900789 0.908239 0.935671 0.947759 0.963131 0.967734 0.985414 0.999661 1.004929 1.010674 1.012875 1.021076 1.030652 1.046369 1.055177 1.072964 1.075469 1.076504 1.086534 1.089308 1.092080 1.113715 1.114644 1.115519 1.119384 1.133032 1.155196 1.159642 1.177077 1.183440 1.209849 1.233106 1.258113 1.261352 1.273058 1.277814 1.293157 1.311272 1.332606 1.360945 1.368991 1.392401 1.473215 1.473511 1.496346 1.862163 22.318482 22.339659 22.542161 22.545877 22.587037 22.588313 22.596694 22.598659 22.639215 22.643144 22.648123 22.651988 22.675437 22.700980 22.706882 22.715952 22.719911 22.735320 22.809610 22.810654 41.605810 29.115274 15.955055 15.955624 15.956324 15.956365 15.954145 15.954144 15.958879 15.958888 15.953999 15.953997 15.953347 15.953392 15.954750 15.954753 15.956037 15.956038 15.956864 15.956866 15.956937 15.956942 2.535706 1.507858 1.530698 1.440640 1.417906 1.588974 1.463565 1.565713 1.689560 1.483680 1.502311 1.354132 1.360704 1.653898 1.419395 1.478594 1.471954 1.355366 1.454929 1.527068 1.159190 1.165043 1.218162 1.383969 1.048338 1.110276 1.244167 1.171088 1.093646 1.075860 0.970720 0.991669 1.188037 1.123780 1.225982 1.412279 1.179226 1.030784 1.098729 1.323519 1.279065 1.287971 1.284921 1.296334 1.355156 1.374377 1.237886 1.283358 1.291810 1.244191 1.430615 1.527095 1.247459 1.237717 1.320765 1.654783 1.370706 1.507970 1.459985 1.641928 1.914266 1.457902 1.258660 1.235509 1.295114 1.397992 1.077149 1.122114 1.137043 1.104366 1.002201 1.061636 1.443106 1.222632 1.139132 0.971620 1.209884 1.286424 1.080020 1.164815 0.938001 1.305444 1.392962 1.246814 1.130638 1.000236 1.122155 1.012582 1.051909 0.948067 1.086573 1.071641 1.255004 1.360347 1.314452 1.239170 1.745066 1.391109 1.317846 1.474546 1.399151 1.458445 1.233347 1.402488 1.303880 1.139244 1.059367 1.532534 1.617919 1.332711 1.424912 1.413945 1.499292 1.650703 1.442537 1.358097 1.461300 1.525309 1.566983 1.393971 1.671956 1.702106 1.729158 1.849678 1.947076 1.446873 2.055362 2.029488 1.998841 1.778396 1.927386 2.096323 2.134383 1.849114 2.092116 1.752658 2.191064 2.435864 2.102160 1.813674 2.331036 2.371915 1.897959 2.306328 1.627502 2.156253 1.794041 1.811095 1.835951 1.895749 1.868731 1.966271 2.345303 2.204310 1.966532 2.179669 2.117452 2.817937 3.405398 3.146031 2.383270 1.762570 2.199963 1.834468 2.285706 2.174728 2.235723 2.006074 2.370012 2.403499 2.160223 2.475074 3.154642 3.135556 2.989252 3.056846 2.921741 2.884655 3.044481 2.913792 3.030511 3.027214 3.029942 3.001130 2.858504 2.831081 3.011014 2.821830 2.717166 2.668474 2.692124 2.618704 2.630168 2.605276 2.626757 2.779961 2.780043 2.789573 2.602874 2.605783 2.747770 2.710288 2.773207 2.707066 2.908763 2.597833 2.702933 3.024998 2.748736 2.695288 2.649195 2.636675 2.750640 2.825168 2.763062 2.958351 3.072616 2.915684 3.247084 5.582454 57.408464 57.409334 57.413731 57.415766 57.405287 57.405681 57.406198 57.407778 57.391316 57.391663 57.395319 57.398998 57.391976 57.381156 57.389007 57.397416 57.395401 57.404745 57.385983 57.386240 105.839015 8.471984780911D+02 PT6277.900S 2018-04-24T04:50:35.000+02:00 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 44 45 46 47 O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.320172 -0.219959 -0.220041 0.402227 0.402274 0.140483 0.140491 -0.713838 -0.710895 -0.713796 -0.710922 -0.394997 -0.395095 -0.536671 -0.537044 0.511847 0.511763 -0.490694 -0.490208 -0.831908 -0.831913 0.248293 0.248343 0.208147 0.218258 0.227749 0.230707 0.216650 0.210892 0.208202 0.218249 0.227753 0.230700 0.216661 0.210831 0.235706 0.235717 0.284747 0.284781 0.235266 0.235257 0.235210 0.226470 0.226385 0.235294 0.226429 0.226369 0.00000 -9.90590 -9.90585 -9.90142 -9.90138 -9.89829 -9.89824 -9.89822 -9.89817 -9.89515 -9.89511 -9.89011 -9.89008 -9.87866 -9.87863 -9.87387 -9.87386 -0.97279 -0.78408 -0.77107 -0.72642 -0.72488 -0.68771 -0.67678 -0.67284 -0.65634 -0.61815 -0.61432 -0.60703 -0.60587 -0.56790 -0.54751 -0.54112 -0.51675 -0.50058 -0.49765 -0.46602 -0.43695 -0.43256 -0.42415 -0.41210 -0.38950 -0.38721 -0.38308 -0.38105 -0.37778 -0.37521 -0.37065 -0.36987 -0.35977 -0.35483 -0.34725 -0.34435 -0.33651 -0.33154 -0.33044 -0.32301 -0.32067 -0.31961 -0.30714 -0.30277 -0.30036 -0.29127 -0.28720 -0.28410 -0.28029 -0.27647 -0.27152 -0.27066 -0.22222 -0.20791 -0.20388 -0.18402 -0.03906 -0.03037 -0.02599 -0.01698 0.05961 0.08724 0.09001 0.09104 0.09918 0.10470 0.10604 0.10738 0.10976 0.11604 0.11624 0.13321 0.13652 0.13840 0.13864 0.14510 0.15303 0.15708 0.15799 0.15950 0.16544 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13224 0.85942 0.93304 0.92544 0.96785 1.30501 1.17962 0.17646 0.47614 0.38308 1.17431 0.81411 0.72205 0.59529 0.90972 0.86658 0.84579 0.11385 0.07363 0.05468 1.17431 0.81411 0.72205 0.59527 0.90978 0.86656 0.84574 0.11386 0.07341 0.05485 1.17438 0.81385 0.75166 0.43588 0.90392 0.81382 0.87174 -0.17409 0.09648 -0.02384 1.17438 0.81385 0.75167 0.43595 0.90361 0.81367 0.87215 -0.17345 0.09674 -0.02456 1.17444 0.81379 0.76872 0.36712 0.78234 0.86802 0.88085 -0.03205 0.11624 0.09566 1.17444 0.81379 0.76870 0.36711 0.78357 0.86805 0.87963 -0.03187 0.11610 0.09559 1.17426 0.81430 0.72405 0.70515 0.88937 0.89444 0.91954 0.16746 0.19245 0.24399 1.17428 0.81429 0.72564 0.69600 0.92600 0.89695 0.87345 0.24044 0.18890 0.16534 1.17426 0.81430 0.72405 0.70517 0.88931 0.89442 0.91963 0.16741 0.19240 0.24410 1.17428 0.81429 0.72563 0.69603 0.92606 0.89687 0.87348 0.24062 0.18878 0.16530 1.17437 0.81399 0.75042 0.56215 0.92686 0.81717 0.87320 0.13523 0.19216 0.12421 1.17437 0.81399 0.75041 0.56223 0.92668 0.81709 0.87344 0.13660 0.19251 0.12254 1.17430 0.81396 0.74370 0.56347 0.93489 0.82661 0.87971 0.16160 0.22340 0.19761 1.17430 0.81396 0.74373 0.56336 0.93483 0.82648 0.87981 0.16293 0.22366 0.19702 1.17442 0.81402 0.75645 0.40095 0.91109 0.80481 0.85521 -0.25675 0.09910 -0.04065 1.17442 0.81402 0.75645 0.40092 0.91090 0.80474 0.85548 -0.25587 0.09947 -0.04179 1.17437 0.81404 0.74780 0.56180 0.92085 0.82165 0.87504 0.15648 0.20218 0.19019 1.17437 0.81404 0.74779 0.56189 0.92047 0.82154 0.87555 0.15563 0.20173 0.19044 1.17420 0.81431 0.72321 0.73272 0.93376 0.91019 0.88662 0.25226 0.21243 0.17682 1.17420 0.81431 0.72322 0.73267 0.93382 0.91030 0.88646 0.25210 0.21266 0.17674 0.51368 0.26235 0.51368 0.26241 0.51173 0.28670 0.51105 0.27110 0.51079 0.26526 0.51123 0.24204 0.51154 0.28089 0.51025 0.27903 0.51173 0.28669 0.51105 0.27107 0.51079 0.26527 0.51122 0.24197 0.51154 0.28090 0.51025 0.27903 0.51747 0.24633 0.51747 0.24624 0.51306 0.21459 0.51307 0.21452 0.51663 0.25535 0.51662 0.25536 0.50749 0.25764 0.50918 0.26491 0.51110 0.26562 0.50747 0.25752 0.50923 0.26494 0.51107 0.26566 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.338314 -0.170010 -0.169932 0.336210 0.335995 0.164880 0.164881 -0.725023 -0.701290 -0.725071 -0.701340 -0.369742 -0.369858 -0.519259 -0.520083 0.481353 0.481256 -0.464411 -0.463458 -0.816504 -0.816477 0.223972 0.223919 0.201566 0.217849 0.223947 0.246736 0.207570 0.210712 0.201582 0.217873 0.223939 0.246814 0.207562 0.210715 0.236203 0.236289 0.272351 0.272413 0.228013 0.228015 0.234863 0.225911 0.223279 0.235006 0.225831 0.223265 0.00000 4.00910002e-04 -3.47461805e-04 4.14187200e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0010 -0.0009 1.0528 1.0528 -119.4288 -126.7051 -120.9041 -0.5081 0.0172 -0.0002 2.9172 -4.3591 1.4419 -0.5081 0.0172 -0.0002 0.2539 0.1320 -17.8060 0.1291 -0.1526 3.2116 0.2377 0.2015 -5.9725 20.6529 -5213.4933 -1319.5395 -3013.8144 86.7180 -4.5150 88.3960 0.8636 -4.6219 1.3974 -1179.6155 -1374.3255 -699.6470 -0.1278 -2.0554 66.6103 0 -851.7963087 5.669E-9 1.286E-5 2.1688757,-3.2408885,1.0720127,-0.3777648,0.0128243,-0.0001158 C01 [X(C20H26O1)] 0.0004009 -0.0003475 0.4141872 @ 0.000004979 -0.000014938 0.000005413 -0.000030428 0.000056386 0.000010849 0.000024196 -0.000058007 0.000015348 0.000013546 -0.000023098 0.000016724 0.000005578 0.000018490 0.000007175 0.000015484 0.000028889 0.000017424 -0.000032888 -0.000006492 0.000030512 0.000016414 0.000006598 0.000004518 -0.000006707 -0.000002508 0.000007399 -0.000014050 -0.000002667 0.000003389 0.000007542 0.000007409 0.000003128 0.000006384 -0.000022296 -0.000023855 -0.000016382 0.000020400 -0.000031091 -0.000000594 -0.000005837 -0.000020327 -0.000003950 -0.000004671 -0.000022775 -0.000015681 -0.000000882 0.000003884 0.000024565 -0.000000741 0.000003524 0.000009991 0.000017258 0.000017486 -0.000012485 -0.000010358 0.000022842 -0.000000289 -0.000007685 -0.000008595 -0.000001416 0.000006436 -0.000008118 -0.000006514 -0.000015675 -0.000010648 0.000008079 0.000016586 -0.000009151 0.000000895 0.000003677 -0.000003738 -0.000008527 -0.000003574 -0.000004514 0.000008256 -0.000002460 -0.000002131 -0.000004210 -0.000004962 -0.000008156 0.000006765 -0.000005400 -0.000010302 -0.000001530 -0.000004370 0.000004737 -0.000000064 -0.000003539 -0.000000777 0.000007242 0.000003814 -0.000005358 -0.000007926 0.000002736 -0.000001901 0.000005024 0.000004414 -0.000009123 -0.000007406 0.000005291 -0.000009409 0.000002658 0.000002352 0.000004940 0.000001293 0.000005356 0.000004150 0.000000618 -0.000005465 0.000002897 0.000003943 -0.000000669 0.000002681 -0.000003100 0.000002294 0.000003061 -0.000003977 -0.000004505 -0.000002745 0.000004291 0.000002107 -0.000002907 0.000010256 0.000000507 0.000005060 -0.000002401 0.000009167 0.000003171 -0.000005292 -0.000003176 -0.000006207 -0.000008525 -0.000000244 0.000004326 0.000001371 -0.000007909 0.000002413 0.000004971 0.000001960 -0.000005222 256.21339999999987 AuxInfo=1/0/N:8,9,10,11,20,21,18,19,12,13,14,15,2,3,16,17,4,5,6,7,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:47OCCC3C3C3C3CCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4;s1s5;s2;s2;s3;s3;s4;s5;s6;s7;s14;s15;s12s16;s13s17;s16;s17;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000293172 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H26O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.21339999999987 0 1 AuxInfo=1/0/N:8,9,10,11,20,21,18,19,12,13,14,15,2,3,16,17,4,5,6,7,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:47OCCC3C3C3C3CCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4;s1s5;s2;s2;s3;s3;s4;s5;s6;s7;s14;s15;s12s16;s13s17;s16;s17;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14915.inp" -scrdir="/scratch/" chk=000293172-Freq.chk nprocshared=4 mem=7GB #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 000293172 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000079 0.000026 0.119980 0.025294 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.194684e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1656.0395598366 262 608 262 77 77 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.21339999999987 AuxInfo=1/0/N:8,9,10,11,20,21,18,19,12,13,14,15,2,3,16,17,4,5,6,7,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:47OCCC3C3C3C3CCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4;s1s5;s2;s2;s3;s3;s4;s5;s6;s7;s14;s15;s12s16;s13s17;s16;s17;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.825581 0.000000 2.825910 5.113830 0.000000 2.416959 1.530457 5.077769 0.000000 2.417153 5.078982 1.530459 4.830022 0.000000 1.423981 2.562021 4.102318 1.422323 3.665402 0.000000 1.423996 4.103750 2.561951 3.666217 1.422256 2.478861 0.000000 4.301988 1.545395 6.615135 2.574406 6.530836 3.863058 5.490724 0.000000 3.239593 1.556298 4.786651 2.531180 5.217955 3.273436 4.594054 2.548948 0.000000 4.302640 6.614800 1.545389 6.529301 2.574470 5.489280 3.863201 8.120861 6.145287 0.000000 3.238756 4.786808 1.556294 5.216983 2.531168 4.592606 3.272857 6.146067 4.317831 2.548910 0.000000 3.695533 2.593186 6.337222 1.415525 6.057515 2.411210 4.842877 2.991142 3.489876 7.722693 6.585023 0.000000 3.695705 6.339308 2.593298 6.058111 1.415602 4.842287 2.411190 7.725378 6.586546 2.991098 3.490498 7.237005 0.000000 2.469967 3.875130 4.709146 2.482459 4.119111 1.410645 2.999651 5.030213 4.531048 5.880689 5.547948 2.807369 5.097287 0.000000 2.469769 4.711588 3.875127 4.121228 2.482460 3.000555 1.410692 5.883239 5.550131 5.030406 4.530649 5.099618 2.807348 3.209470 0.000000 3.762257 4.418762 6.068533 2.889108 5.534829 2.453076 4.392623 5.262750 5.139292 7.204414 6.865846 2.460897 6.480920 1.416477 4.430673 0.000000 3.762105 6.071473 4.418824 5.536945 2.889168 4.393182 2.453094 7.207855 6.868221 5.262910 5.139341 6.483194 2.460930 4.429895 1.416422 5.599118 0.000000 4.218627 3.894396 6.759098 2.474171 6.354379 2.796684 5.138414 4.389194 4.692315 8.020293 7.295701 1.413438 7.422354 2.429299 5.232120 1.416629 6.515968 0.000000 4.218607 6.761865 3.894441 6.355801 2.474193 5.138320 2.796647 8.023755 7.297781 4.389172 4.692768 7.423510 1.413394 5.230273 2.429251 6.514518 1.416677 7.497997 0.000000 5.018518 5.937734 7.012636 4.408488 6.411153 3.847065 5.390531 6.747107 6.598169 7.953294 8.010594 3.860377 7.172440 2.549941 5.271263 1.519589 6.205116 2.561052 7.088439 0.000000 5.018302 7.015950 5.937780 6.414008 4.408537 5.391668 3.847114 7.957234 8.013276 6.747309 6.598026 7.176008 3.860373 5.271495 2.549948 6.206539 1.519589 7.091469 2.561078 6.634729 0.000000 2.476008 1.108003 4.633953 2.136108 4.455812 2.677840 3.519174 2.165100 2.157426 6.168828 4.180974 3.390971 5.617717 4.062649 4.076301 4.855848 5.346518 4.565719 5.995263 6.348196 6.300399 0.000000 2.477023 4.633097 1.108019 4.453786 2.136101 3.517455 2.678034 6.168091 4.180255 2.165075 2.157459 5.614589 3.390830 4.073718 4.062815 5.343063 4.855875 5.991580 4.565554 6.296886 6.348296 4.385487 0.000000 4.955823 2.208197 7.247612 2.919795 7.274919 4.321446 6.244348 1.106463 2.790481 8.707656 6.847777 2.905977 8.532818 5.342674 6.692768 5.340471 8.061918 4.269535 8.881038 6.764360 8.822157 3.099876 6.664515 0.000000 4.855215 2.184337 6.871838 3.516796 6.885047 4.686733 5.978523 1.105347 2.805424 8.354086 6.158003 4.081818 8.049059 5.952449 6.427950 6.305826 7.680630 5.484188 8.403109 7.805008 8.455558 2.463427 6.534060 1.779862 0.000000 4.589902 2.207411 7.111218 2.810809 6.794138 4.025745 5.617724 1.105361 3.524133 8.647631 6.733864 3.019839 7.876257 5.057705 5.740486 5.185058 7.013041 4.290177 7.979133 6.609118 7.565616 2.559217 6.730264 1.790990 1.789845 0.000000 2.671592 2.206159 3.785555 2.767335 4.382648 3.009502 3.963028 3.513938 1.103665 5.087608 3.445926 3.880676 5.780623 4.200285 5.105234 5.018949 6.360502 4.868880 6.626376 6.401225 7.630655 2.495019 3.121570 3.825850 3.798063 4.380873 0.000000 3.989318 2.202502 5.177784 3.495506 5.712546 4.241316 5.225659 2.772267 1.106336 6.486923 4.381073 4.453099 7.028472 5.559972 6.189915 6.212616 7.434538 5.726064 7.784599 7.685592 8.582954 2.505035 4.730128 3.081366 2.573424 3.807881 1.791240 0.000000 3.982930 2.203033 5.544497 2.811233 6.041591 3.708657 5.392110 2.828535 1.106214 6.814199 5.216269 3.352925 7.439188 4.767808 6.330150 5.115552 7.689593 4.496902 8.157060 6.507568 8.809362 3.087406 4.783089 2.619125 3.214759 3.832959 1.791922 1.791762 0.000000 4.956079 7.247691 2.208132 7.273841 2.919995 6.243097 4.321517 8.708260 6.847168 1.106458 2.790187 8.530801 2.906484 6.690442 5.342897 8.058953 5.340907 8.878249 4.270034 8.818574 6.764774 6.665647 3.099805 9.382640 8.850350 9.193191 5.838368 7.072557 7.610129 0.000000 4.855748 6.870684 2.184297 6.882723 3.516800 5.976653 4.686754 8.353209 6.156386 1.105343 2.805496 8.045359 4.081822 6.425089 5.952531 7.676567 6.305922 8.398693 5.484173 8.451170 7.805147 6.534051 2.463233 8.848843 8.536931 8.996667 5.074367 6.426714 6.727521 1.779859 0.000000 4.591158 7.110987 2.207442 6.792711 2.810804 5.616541 4.026175 8.647579 6.733261 1.105358 3.524119 7.873522 3.019142 5.738073 5.058090 7.009505 5.185086 7.975519 4.289625 7.561449 6.609303 6.731153 2.559350 9.192442 8.997472 9.113479 5.667039 7.212086 7.319461 1.791031 1.789831 0.000000 2.670193 3.785992 2.206218 4.382023 2.767550 3.961739 3.008968 5.088679 3.446423 3.513935 1.103664 5.779699 3.881638 5.103412 4.200015 6.358725 5.019293 6.624996 4.869729 7.628640 6.401346 3.122305 2.494991 5.839429 5.076202 5.667805 2.736104 3.480636 4.441054 3.825702 3.798002 4.380935 0.000000 3.988950 5.177389 2.202488 5.711196 3.495500 5.224261 4.240970 6.487105 4.380483 2.772009 1.106339 7.026390 4.453520 6.187886 5.559741 7.432028 6.212682 7.782070 5.726381 8.580294 7.685491 4.730256 2.505204 7.072630 6.427644 7.212131 3.479614 4.319677 5.159967 3.080652 2.573290 3.807754 1.791231 0.000000 3.981577 5.545123 2.203024 6.040997 2.811042 5.390670 3.707670 6.815664 5.216583 2.828684 1.106220 7.438213 3.353649 6.327863 4.766956 7.687347 5.115325 8.155409 4.497358 8.806605 6.507038 4.784262 3.087432 7.611406 6.729947 7.320781 4.440729 5.160884 6.179644 2.619039 3.215208 3.832987 1.791893 1.791773 0.000000 4.580529 2.805948 7.186486 2.169543 6.986280 3.410038 5.784886 2.633964 3.654547 8.597365 7.265696 1.094982 8.190671 3.902176 6.038133 3.443149 7.422822 2.167102 8.384879 4.726934 8.063457 3.734568 6.464868 2.227626 3.708440 2.651831 4.300848 4.470295 3.343466 9.393059 8.854693 8.820226 6.385485 7.631971 8.113724 0.000000 4.580793 7.188470 2.806139 6.986543 2.169638 5.784035 3.410028 8.600092 7.267021 2.633785 3.655638 8.190129 1.094982 6.035391 3.902155 7.419872 3.443168 8.383013 2.167043 8.059075 4.726899 6.468069 3.734352 9.395008 8.858623 8.823058 6.386133 7.634062 8.114320 2.228389 3.708431 2.650435 4.302229 4.471061 3.345033 9.137172 0.000000 2.702795 4.732786 4.383648 3.464011 3.656482 2.171112 2.739673 5.986751 5.281438 5.369881 5.465221 3.902893 4.447121 1.095734 2.891278 2.182585 3.880627 3.429477 4.545088 2.761570 4.770505 4.751498 3.855027 6.369184 6.845579 6.015900 4.769227 6.268415 5.598806 6.150107 6.011560 5.065088 5.214497 6.159217 6.167773 4.997781 5.340590 0.000000 2.702377 4.386045 4.732718 3.659309 3.463971 2.741340 2.171112 5.372196 5.467513 5.986946 5.280780 4.450723 3.902875 2.892756 1.095738 3.883219 2.182562 4.548658 3.429466 4.772134 2.761647 3.856988 4.751671 6.152465 6.013832 5.067175 5.216503 6.161068 6.170493 6.369333 6.845631 6.016442 4.768567 6.267984 5.597628 5.344470 4.997763 2.850822 0.000000 5.314705 4.768011 7.829816 3.458358 7.432763 3.892986 6.215357 5.012004 5.536694 9.059483 8.372007 2.176041 8.474530 3.426048 6.233649 2.176736 7.472167 1.096383 8.498619 2.769509 7.930877 5.513452 7.031029 4.712517 6.114186 4.838682 5.803804 6.539873 5.193151 9.939004 9.409279 8.975175 7.693067 8.824345 9.243957 2.487014 9.436444 4.342102 5.488219 0.000000 5.314695 7.832863 4.768089 7.434296 3.458399 6.215244 3.892955 9.063426 8.374234 5.011938 5.537397 8.475795 2.176009 6.231636 3.425992 7.470501 2.176757 8.498569 1.096390 7.927361 2.769494 7.035086 5.513230 9.942176 9.414328 8.979372 7.694476 8.827152 9.245664 4.713134 6.114169 4.837848 5.804941 6.540380 5.194021 9.438537 2.486947 5.484395 4.342090 9.472403 0.000000 5.316879 6.397594 6.964706 4.905197 6.536845 4.263498 5.702288 7.318736 6.820236 7.746247 8.063984 4.433398 7.318932 2.966407 5.784026 2.179260 6.681028 3.202285 7.386632 1.107134 7.250586 6.852180 6.168649 7.271501 8.354682 7.322509 6.505178 7.923307 6.650090 8.675745 8.153076 7.270446 7.798058 8.535037 8.912026 5.297633 8.105395 2.994075 5.459529 3.393708 8.213570 0.000000 5.164655 6.434748 7.036584 4.930228 6.238626 4.158156 5.244232 7.297472 7.197042 7.915306 8.119346 4.571178 6.800213 2.793537 4.897971 2.183338 5.630265 3.372890 6.540015 1.105313 5.899265 6.676176 6.458644 7.452249 8.323798 7.069121 6.934119 8.256671 7.247468 8.696324 8.531248 7.448921 7.794383 8.790294 8.813527 5.491193 7.691106 2.665398 4.424873 3.662079 7.284009 1.779574 0.000000 5.903069 6.437086 8.044767 4.924348 7.443876 4.625646 6.354843 7.032344 7.166300 9.026696 8.971645 4.087196 8.213659 3.458477 6.156595 2.179005 7.097354 2.679901 8.067562 1.103732 7.389965 6.940356 7.307383 6.934197 8.124815 6.809086 7.106468 8.244622 6.971274 9.896899 9.500698 8.655609 8.518812 9.525265 9.779681 4.762375 9.125257 3.815333 5.530294 2.438053 8.892695 1.782670 1.786882 0.000000 5.321488 6.976241 6.397202 6.549276 4.904806 5.711628 4.266510 7.759645 8.073319 7.316565 6.819340 7.333911 4.429849 5.793193 2.971010 6.693267 2.179174 7.401607 3.197696 7.261291 1.107160 6.179097 6.853792 8.689427 8.165790 7.285133 7.805469 8.543439 8.922343 7.267621 8.352922 7.320462 6.506179 7.922590 6.646820 8.121700 5.292467 5.465262 3.002594 8.229832 3.386175 7.968434 6.593137 7.943129 0.000000 5.160393 7.031514 6.434794 6.234412 4.930386 5.240495 4.155842 7.909091 8.115325 7.300033 7.194647 6.796814 4.573502 4.895810 2.789890 5.628931 2.183313 6.537938 3.375992 5.899044 1.105259 6.453301 6.675963 8.690238 8.525020 7.441905 7.791295 8.785640 8.809953 7.455248 8.325881 7.073445 6.930076 8.254542 7.244871 7.687507 5.494603 4.423671 2.658508 7.282493 3.667088 6.584194 5.090809 6.570468 1.779614 0.000000 5.902091 8.048471 6.437511 7.444719 4.924679 6.353065 4.625132 9.031687 8.974581 7.032529 7.168910 8.213740 4.088297 6.151166 3.457572 7.091935 2.179090 8.065000 2.681393 7.380984 1.103750 7.312758 6.939333 9.900541 9.507574 8.660907 8.520689 9.529556 9.781608 6.936171 8.124890 6.807459 7.109606 8.246937 6.975148 9.126791 4.763885 5.521993 3.813801 8.890022 2.440659 7.922018 6.561755 8.154594 1.782587 1.786925 0.000000 C20H26O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.21339999999987 AuxInfo=1/0/N:8,9,10,11,20,21,18,19,12,13,14,15,2,3,16,17,4,5,6,7,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:47OCCC3C3C3C3CCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4;s1s5;s2;s2;s3;s3;s4;s5;s6;s7;s14;s15;s12s16;s13s17;s16;s17;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3573551 0.2158000 0.1716664 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= 15931 NPrTT= 79920 LenC2= 14231 LenP2D= 44422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.88D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 257 257 257 258 258 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -851.341554929721 -851.476298052960 -0.134743123239 -851.731940841752 -0.255642788792 -851.273690162036 0.458250679716 -851.744163269060 -0.470473107024 -851.795447244346 -0.051283975286 -851.795913650137 -0.000466405791 -851.795935172115 -0.000021521978 -851.795938819375 -0.000003647259 -851.796288225099 -0.000349405724 -851.796288819726 -0.000000594627 -851.796288621145 0.000000198580 -851.796289060940 -0.000000439795 -851.796289065686 -0.000000004746 -851.796289066441 -0.000000000756 -851.796289066615 -0.000000000174 -851.796289066663 -0.000000000048 -851.796289067 17 8.471987484644e+02 -5.290386202562e+03 1.935351605195e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845583. IVT= 228160 IEndB= 228160 NGot= 939524096 MDV= 345774106 LenX= 345774106 LenY= 345705021 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602631094. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 4.45D+02 1.14D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 1.19D+02 1.70D+00. 141 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 4.03D-01 4.68D-02. 141 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 8.32D-05 7.43D-04. 69 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 7.62D-09 5.26D-06. 4 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 2.47D-13 3.34D-08. 3 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 4.93D-16 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 640 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.689 0.046 234.273 2.698 0.000 172.101 468.954 0.091 399.897 9.245 0.025 288.670 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5212.300S 2018-04-24T05:12:33.000+02:00 -18.79361 -9.95812 -9.95811 -9.91274 -9.91271 -9.90588 -9.90584 -9.90142 -9.90138 -9.89828 -9.89824 -9.89821 -9.89816 -9.89515 -9.89511 -9.89011 -9.89008 -9.87866 -9.87864 -9.87386 -9.87386 -0.97279 -0.78408 -0.77107 -0.72642 -0.72488 -0.68771 -0.67678 -0.67284 -0.65634 -0.61815 -0.61432 -0.60703 -0.60587 -0.56789 -0.54751 -0.54112 -0.51674 -0.50058 -0.49765 -0.46602 -0.43695 -0.43255 -0.42415 -0.41210 -0.38950 -0.38721 -0.38307 -0.38104 -0.37778 -0.37521 -0.37065 -0.36986 -0.35977 -0.35482 -0.34725 -0.34435 -0.33650 -0.33154 -0.33043 -0.32301 -0.32067 -0.31961 -0.30714 -0.30277 -0.30036 -0.29126 -0.28720 -0.28410 -0.28029 -0.27647 -0.27152 -0.27066 -0.22222 -0.20791 -0.20388 -0.18402 -0.03906 -0.03037 -0.02599 -0.01698 0.05962 0.08725 0.09001 0.09105 0.09918 0.10470 0.10604 0.10738 0.10978 0.11604 0.11624 0.13322 0.13652 0.13840 0.13864 0.14511 0.15303 0.15708 0.15799 0.15950 0.16544 0.16929 0.17291 0.17448 0.17531 0.17979 0.18093 0.18461 0.18707 0.19000 0.19097 0.19929 0.20381 0.20461 0.20819 0.21925 0.22475 0.23151 0.23458 0.24116 0.24958 0.24964 0.25414 0.25494 0.25998 0.26076 0.27134 0.27405 0.28881 0.29286 0.29452 0.30510 0.30804 0.31749 0.32103 0.32468 0.33179 0.33721 0.33727 0.35195 0.35660 0.36281 0.36299 0.36726 0.37590 0.37832 0.38273 0.38437 0.39393 0.39763 0.39933 0.40413 0.40805 0.41509 0.42165 0.43262 0.43875 0.44299 0.44714 0.45602 0.45847 0.45972 0.46705 0.48101 0.48138 0.49137 0.50048 0.50642 0.51052 0.51785 0.52690 0.53303 0.54878 0.57364 0.57546 0.59170 0.59951 0.62813 0.63365 0.64146 0.66415 0.66877 0.68503 0.69279 0.73714 0.74758 0.75118 0.76283 0.77765 0.78781 0.80773 0.83855 0.89404 0.89841 0.90079 0.90824 0.93567 0.94776 0.96314 0.96775 0.98542 0.99967 1.00493 1.01068 1.01289 1.02110 1.03065 1.04638 1.05518 1.07296 1.07547 1.07651 1.08654 1.08931 1.09208 1.11370 1.11466 1.11553 1.11939 1.13303 1.15523 1.15967 1.17709 1.18344 1.20986 1.23311 1.25812 1.26136 1.27308 1.27782 1.29316 1.31128 1.33261 1.36097 1.36900 1.39242 1.47322 1.47351 1.49635 1.86216 22.31849 22.33967 22.54217 22.54588 22.58704 22.58832 22.59670 22.59866 22.63922 22.64315 22.64813 22.65199 22.67544 22.70098 22.70689 22.71596 22.71992 22.73533 22.80962 22.81066 41.60581 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.338334 -0.169847 -0.169777 0.336256 0.336068 0.164861 0.164846 -0.725157 -0.701295 -0.725196 -0.701353 -0.369781 -0.369904 -0.519277 -0.520085 0.481386 0.481287 -0.464427 -0.463475 -0.816502 -0.816478 0.223927 0.223871 0.201601 0.217868 0.223974 0.246724 0.207561 0.210707 0.201617 0.217894 0.223964 0.246803 0.207554 0.210712 0.236212 0.236295 0.272332 0.272396 0.228020 0.228021 0.234858 0.225906 0.223276 0.235002 0.225827 0.223262 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O C C C C C C C C C C C C C C C C C C C C -0.338334 0.054081 0.054094 0.336256 0.336068 0.164861 0.164846 -0.081714 -0.036303 -0.081721 -0.036284 -0.133569 -0.133609 -0.246945 -0.247689 0.481386 0.481287 -0.236407 -0.235455 -0.132461 -0.132387 0.00000 2.19753907e-03 4.14316354e-01 2.00198228e-05 2.67689378e+02 4.59304821e-02 2.34272769e+02 2.69842813e+00 2.05854967e-04 1.72100733e+02 -6.6221 -2.5957 -0.0005 -0.0005 0.0005 6.2060 16.4442 23.1432 25.1081 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8541 22.3217 24.7641 26.6996 55.4192 60.4656 71.4224 89.1490 89.2594 125.5891 157.3311 193.5643 200.6769 213.0243 216.4078 231.1414 239.0073 268.4136 270.9790 278.8500 284.9227 305.7743 314.2152 349.6134 375.9106 405.5139 405.5494 430.7331 455.2499 480.4952 486.4565 514.3682 522.9425 577.7595 588.7089 603.8601 622.0584 683.8247 685.4652 707.3568 739.0092 759.4945 764.7276 823.2251 823.7560 877.7734 883.1660 887.0444 900.2221 910.0888 916.7419 921.8991 950.4992 953.5053 953.7665 957.7965 959.6341 1004.3410 1006.0831 1046.4766 1047.0448 1056.7536 1059.3897 1080.2278 1091.5364 1119.2250 1123.2993 1145.3044 1156.4284 1167.0271 1167.6992 1213.9246 1215.0077 1250.2670 1251.8548 1279.6053 1283.3162 1298.0711 1298.8036 1319.9870 1326.8609 1371.0994 1373.5271 1378.2056 1383.4447 1390.5525 1391.3015 1397.7063 1398.2135 1400.9981 1404.0338 1465.3272 1467.2913 1467.8594 1470.7427 1470.9913 1471.0192 1475.0267 1475.7084 1482.1630 1486.3668 1489.2195 1492.3699 1497.5203 1507.3118 1576.1537 1587.0653 1616.6093 1623.8412 2972.5099 2972.8781 2975.0996 2975.1858 2975.7060 2976.0362 2990.4036 2990.6227 3054.2415 3054.3367 3063.7873 3064.0612 3070.7932 3070.9786 3076.9554 3077.2530 3083.8430 3083.8892 3086.8436 3088.1610 3125.0551 3125.1147 3137.2400 3139.1339 3153.1257 3153.2751 1.1930 1.4536 3.6638 1.5257 3.9407 2.8218 2.6911 3.1431 3.0697 3.5428 3.7301 2.2578 3.6413 2.3918 2.7213 1.1518 1.3675 1.2538 1.0809 2.7944 2.8084 2.7663 3.0785 3.0644 3.1892 2.7577 2.8303 3.4046 3.4930 3.7565 3.7233 3.3202 4.2004 3.1091 3.3565 7.1302 4.1112 3.3678 4.4453 4.7461 3.7215 6.0189 4.1289 1.3110 1.3095 1.4775 2.6478 2.2295 1.3548 2.3293 1.1949 1.4388 1.9268 1.4621 1.3532 1.4209 1.6258 1.5018 1.6459 1.5444 1.5478 1.8289 2.0284 2.1231 2.4062 2.3881 2.3804 1.7603 1.9474 1.5029 1.4791 1.5353 1.5519 4.4476 4.9402 1.5397 1.5306 1.3258 1.3095 1.9040 1.7067 1.2267 1.2158 3.2432 3.8581 1.3616 1.3045 1.2864 1.3054 2.3077 2.5973 1.0745 1.0463 1.0678 1.0518 1.0477 1.0497 1.1043 1.1032 1.1222 1.0634 1.0623 1.0713 2.4303 2.7310 5.8534 6.4920 6.7744 7.0390 1.0350 1.0351 1.0378 1.0377 1.0361 1.0364 1.0830 1.0828 1.0965 1.0965 1.0999 1.0998 1.0990 1.0989 1.1000 1.0999 1.0991 1.0992 1.0996 1.0994 1.0877 1.0877 1.0917 1.0911 1.0951 1.0951 0.0002 0.0004 0.0013 0.0006 0.0071 0.0061 0.0081 0.0147 0.0144 0.0329 0.0544 0.0498 0.0864 0.0639 0.0751 0.0363 0.0460 0.0532 0.0468 0.1280 0.1343 0.1524 0.1791 0.2207 0.2655 0.2672 0.2743 0.3722 0.4265 0.5110 0.5191 0.5176 0.6768 0.6115 0.6854 1.5319 0.9373 0.9279 1.2306 1.3992 1.1975 2.0456 1.4226 0.5235 0.5235 0.6707 1.2168 1.0336 0.6469 1.1367 0.5917 0.7205 1.0256 0.7832 0.7253 0.7680 0.8821 0.8925 0.9816 0.9965 0.9998 1.2033 1.3413 1.4597 1.6891 1.7625 1.7697 1.3605 1.5344 1.2060 1.1882 1.3330 1.3498 4.0962 4.5614 1.4854 1.4851 1.3162 1.3015 1.9546 1.7703 1.3587 1.3514 3.6295 4.3505 1.5512 1.4878 1.4806 1.5036 2.6687 3.0167 1.3593 1.3272 1.3556 1.3404 1.3357 1.3383 1.4156 1.4155 1.4525 1.3842 1.3881 1.4058 3.2111 3.6558 8.5676 9.6343 10.4311 10.9358 5.3881 5.3899 5.4120 5.4117 5.4055 5.4083 5.7059 5.7059 6.0266 6.0268 6.0832 6.0835 6.1058 6.1062 6.1360 6.1364 6.1586 6.1590 6.1730 6.1775 6.2588 6.2589 6.3306 6.3349 6.4151 6.4154 0.1920 0.3831 1.0348 0.2128 0.1202 0.1346 0.0533 1.0193 0.4314 0.2087 1.7130 2.7415 0.6886 0.4832 0.7327 0.1583 1.0713 0.9933 0.0679 5.9738 0.0300 0.6023 0.6907 0.2608 0.8029 2.3279 1.1278 1.8546 9.9907 8.5370 0.5670 0.0767 0.6333 2.2522 12.7870 1.4420 0.7749 0.3243 0.0258 3.1298 3.5898 6.9145 2.4862 53.7134 16.5351 6.3575 9.2615 0.8882 3.9208 4.1568 7.0448 1.2469 34.6054 10.1337 0.2127 0.6037 14.6873 0.0268 14.8849 28.3660 1.4376 51.1543 29.0912 0.1747 95.2220 2.7545 22.4262 7.3002 92.6214 1.9004 1.7580 0.5405 0.1225 0.5843 246.9275 6.0883 9.4851 1.8101 0.1645 30.4247 10.9051 22.4378 5.5914 1.9560 3.3888 4.5719 14.7888 14.9315 9.6992 82.2028 0.0762 13.7065 10.3825 3.4173 22.9490 4.8449 6.3224 56.8350 0.9100 8.2918 8.7154 2.3772 3.9864 112.9320 42.6983 65.4461 0.0010 31.9186 13.2455 19.5382 41.5197 41.5526 61.7770 43.4408 14.2897 10.0117 5.0466 19.8302 19.9388 0.3733 5.1130 9.4963 137.9534 3.5140 82.8227 33.6421 7.1617 60.8351 14.8142 11.9398 14.5243 17.4517 1.8493 43.3535 0.0032 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 0.01 0.00 0.02 -0.02 0.01 0.01 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.03 -0.03 -0.01 0.00 -0.04 0.01 0.02 0.02 0.01 0.00 0.03 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.02 -0.01 -0.01 -0.01 0.01 -0.01 0.02 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.01 0.00 0.01 -0.02 0.04 -0.02 -0.04 -0.06 0.00 0.02 -0.02 0.01 0.01 0.02 0.00 0.03 -0.03 0.00 0.04 -0.04 0.01 0.04 -0.02 -0.02 -0.01 -0.03 -0.02 0.01 -0.05 -0.02 0.00 -0.04 0.01 0.03 0.02 0.02 0.03 0.03 0.01 0.03 0.01 0.01 -0.01 0.03 0.02 0.01 0.04 0.01 0.00 0.03 0.00 0.02 -0.01 0.00 0.02 0.01 0.01 -0.02 0.03 -0.01 -0.02 -0.01 0.01 0.01 0.01 -0.01 0.01 0.00 -0.11 -0.06 0.05 0.09 -0.07 0.13 0.05 0.05 -0.04 0.52 -0.15 -0.11 -0.35 -0.26 -0.44 -0.20 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