Gaussian 09 GINC-KIMIK2078 CBGUSER 000263321 EM64L-G09RevD.01 6-Mar-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 292.2008999999998 0 1 AuxInfo=1/0/N:23,22,20,21,15,16,18,13,7,9,14,11,5,19,8,10,12,17,6,1,3,4,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:41O1OOO1CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s8;s6;s1s7s10;s8;s10;s11;s11;s3s4s9;s13;s2s14s18;s15;s16;s20s21;s2;s5;s6;s7;s7;s9;s9;s13;s14;s15;s16;s18;s20;s21;s22;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17512.inp" -scrdir="/scratch/" chk=000263321.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000263321 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 16 16 18 18 20 20 21 21 22 23 23 23 12 19 23 17 38 17 6 7 9 24 8 11 25 12 26 27 10 13 17 28 29 12 14 15 16 18 30 19 31 20 32 21 33 19 34 22 35 22 36 37 39 40 41 1.2122 1.3779 1.4477 1.3767 0.995 1.2098 1.5532 1.532 1.543 1.1209 1.51 1.5165 1.1313 1.5122 1.1147 1.1096 1.4098 1.4019 1.4955 1.1144 1.1158 1.4972 1.3948 1.4016 1.4048 1.3971 1.0916 1.4085 1.094 1.3982 1.0897 1.3964 1.0904 1.4005 1.086 1.3977 1.089 1.3991 1.089 1.0879 1.0986 1.0935 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 17 6 6 6 7 7 9 5 5 5 8 8 11 5 5 5 12 12 26 6 6 10 5 5 5 17 17 28 8 8 12 6 6 15 1 1 7 8 8 18 10 10 19 11 11 20 11 11 21 3 3 4 13 13 19 2 2 14 15 15 22 16 16 22 20 20 21 2 2 2 39 39 40 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 38 7 9 24 9 24 24 8 11 25 11 25 25 12 26 27 26 27 27 10 13 13 17 28 29 28 29 29 12 14 14 15 16 16 7 10 10 18 30 30 19 31 31 20 32 32 21 33 33 4 9 9 19 34 34 14 18 18 22 35 35 22 36 36 21 37 37 39 40 41 40 41 41 117.7526 112.9217 110.7079 111.1414 108.1706 110.1918 108.2539 108.2744 112.2995 109.6485 107.0894 112.2116 107.7488 107.5821 113.1826 109.5259 111.3266 108.0996 109.6894 104.6157 121.7319 119.0585 119.2096 112.3105 110.5267 110.4392 110.0239 108.8368 104.3992 121.3843 120.5864 118.0292 121.9018 118.5969 119.4972 120.9345 122.2319 116.8272 121.1878 119.6625 119.149 118.9934 120.8216 120.185 120.1195 120.2181 119.6592 120.1636 120.0428 119.7933 119.4764 109.6822 130.8384 118.6572 119.8411 121.5017 112.7406 125.8955 121.3638 120.2775 119.7424 119.98 120.2067 119.8272 119.966 119.7352 120.1564 120.1083 101.6065 110.4292 110.4226 110.9098 110.9089 112.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 19 19 19 38 38 7 7 7 9 9 9 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 7 7 7 24 24 24 5 5 11 11 25 25 5 5 8 8 25 25 5 5 26 26 27 27 6 6 13 13 6 6 10 10 5 5 28 28 29 29 8 8 14 14 8 8 12 12 6 6 16 16 6 6 15 15 8 8 30 30 10 10 31 31 11 11 32 32 11 11 33 33 13 13 34 34 15 15 35 35 16 16 36 36 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 19 19 23 23 23 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 13 13 13 13 17 17 17 17 17 17 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 22 14 18 39 40 41 4 9 8 11 25 8 11 25 8 11 25 12 26 27 12 26 27 12 26 27 17 28 29 17 28 29 17 28 29 10 13 10 13 10 13 15 16 15 16 15 16 1 10 1 10 1 10 12 14 12 14 18 30 18 30 3 4 3 4 3 4 1 7 1 7 19 31 19 31 20 32 20 32 21 33 21 33 19 34 19 34 2 18 2 18 22 35 22 35 22 36 22 36 2 14 2 14 21 37 21 37 20 37 20 37 179.771 -0.251 -179.9416 62.3285 -62.2155 -0.8049 178.6401 -49.4761 75.9937 -167.5618 73.331 -161.1991 -44.7546 -167.9338 -42.464 73.9805 55.2111 -65.4824 179.312 -68.1459 171.1606 55.955 173.6182 52.9247 -62.2809 70.1069 -166.605 -51.5865 -166.7891 -43.501 71.5175 -48.5658 74.7223 -170.2592 22.5866 -157.4555 -101.4707 78.4872 140.2814 -39.7607 -94.1152 85.1468 31.4051 -149.3329 149.7516 -30.9864 148.2045 -32.6945 -90.2963 88.8047 23.2141 -157.6849 0.5124 -179.5325 -179.4454 0.5097 179.7501 -0.5632 -0.291 179.3957 147.5773 -33.0613 24.0078 -156.6308 -89.8195 89.5419 -176.5463 4.3653 3.4975 -175.5909 -0.3962 179.6609 179.5604 -0.3825 179.2243 -1.4377 -0.0313 179.3067 -179.1789 1.0217 0.1013 -179.6981 -0.0349 179.9161 -179.7232 0.2278 -179.958 0.0629 -0.0147 -179.9938 -0.0983 179.8175 -179.44 0.4758 -0.0422 -179.9462 179.7577 -0.1463 -179.8247 0.1516 0.2252 -179.7986 0.1575 -179.9809 -179.7581 0.1035 -0.0872 -179.9489 179.8166 -0.0451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 246 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 13397 LenP2D= 42852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.34D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00377 0.00495 0.00584 0.00650 0.01059 0.01152 0.01348 0.01440 0.01697 0.01975 0.02023 0.02028 0.02039 0.02051 0.02072 0.02078 0.02087 0.02092 0.02106 0.02107 0.02107 0.02111 0.02115 0.02118 0.02123 0.02692 0.03429 0.03747 0.04081 0.04415 0.04588 0.04756 0.05055 0.05346 0.05527 0.06051 0.06367 0.09221 0.09652 0.09928 0.09976 0.10613 0.11960 0.13289 0.14787 0.15814 0.15857 0.15990 0.16000 0.16000 0.16000 0.16002 0.16011 0.16015 0.16034 0.16061 0.16478 0.17401 0.20021 0.21888 0.22001 0.22024 0.22623 0.23420 0.23577 0.23767 0.24600 0.24871 0.25060 0.25099 0.25449 0.26192 0.27251 0.27900 0.28366 0.29326 0.29927 0.30649 0.30942 0.31200 0.31489 0.31660 0.32017 0.32139 0.32216 0.32800 0.33602 0.33849 0.34359 0.34406 0.34445 0.34631 0.34788 0.34873 0.34927 0.34969 0.35081 0.35399 0.39144 0.39714 0.41359 0.41576 0.41737 0.43868 0.44413 0.44702 0.45423 0.45659 0.45812 0.46164 0.47417 0.48163 0.49057 0.50510 0.82392 0.99559 RFO step: Lambda=-2.31577365D-08. 1 2 0.00055899 0.00000016 0.00000014 0.00000010 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 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 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 2.39223 2.64883 2.76933 2.64727 1.88242 2.36788 2.96124 2.92310 2.92087 2.08920 2.88521 2.91053 2.09247 2.88467 2.09701 2.08708 2.70135 2.66959 2.86621 2.09363 2.09164 2.83534 2.67302 2.67738 2.68463 2.66746 2.07213 2.66505 2.06778 2.67340 2.07109 2.66694 2.07447 2.68493 2.06765 2.66986 2.07127 2.67474 2.07119 2.07078 2.07789 2.09293 2.09294 2.05435 1.90721 1.91743 1.95506 1.87522 1.94120 1.89228 1.88004 1.94136 1.92372 1.86364 1.98606 1.88809 1.85442 1.97512 1.89472 1.95908 1.87171 1.89107 1.86714 2.13146 2.09511 2.05662 1.97153 1.93022 1.95504 1.87065 1.88917 1.84062 2.11167 2.10725 2.06426 2.14743 2.06387 2.07157 2.11890 2.12761 2.03648 2.12868 2.07663 2.07787 2.10088 2.08235 2.09995 2.10488 2.09050 2.08771 2.10801 2.07864 2.09653 2.12250 1.93951 2.22111 2.08475 2.08479 2.11364 2.02005 2.17499 2.08815 2.09986 2.08908 2.09424 2.09687 2.09165 2.09465 2.08516 2.09904 2.09897 1.83269 1.94406 1.94391 1.91365 1.91393 1.91398 3.13839 -0.00438 -3.13871 1.07444 -1.06843 0.00389 -3.12636 -0.90002 1.31973 -2.95642 1.26664 -2.79680 -0.78976 -2.95516 -0.73542 1.27162 0.99887 -1.07685 -3.13712 -1.17582 3.03165 0.97138 3.04339 0.96767 -1.09260 1.23686 -2.94976 -0.90200 -2.89299 -0.79643 1.25133 -0.82165 1.27491 -2.96051 0.42697 -2.71725 -1.75834 1.38063 2.46851 -0.67571 -1.80621 1.30784 0.38846 -2.78067 2.46412 -0.70502 2.57850 -0.58399 -1.61573 1.50497 0.39412 -2.76837 -0.00413 -3.14135 3.14004 0.00281 -3.13518 0.00171 0.00389 3.14079 -3.10560 0.04813 1.04722 -2.08223 -0.93038 2.22335 -3.08584 0.07676 0.05149 -3.06909 -0.00772 3.13535 3.13812 -0.00200 3.10813 -0.04841 -0.00580 3.12084 -3.11165 0.03310 0.00362 -3.13482 -0.00568 3.14120 3.14062 0.00431 -3.13681 0.00590 0.00329 -3.13718 0.00323 -3.14131 -3.12343 0.01521 0.00115 -3.13647 3.13956 0.00194 -3.13968 0.00069 -0.00346 3.13691 0.00162 3.13799 -3.13702 -0.00065 -0.00379 -3.14016 3.13382 -0.00255 0.00001 -0.00002 -0.00001 0.00004 0.00000 -0.00005 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00027 -0.00024 -0.00039 -0.00028 -0.00024 -0.00026 -0.00033 -0.00022 -0.00025 -0.00031 -0.00023 -0.00026 -0.00032 0.00008 0.00004 0.00010 0.00006 0.00005 0.00001 0.00057 0.00057 0.00054 0.00055 0.00056 0.00057 0.00035 0.00051 0.00055 0.00071 0.00035 0.00052 0.00014 0.00001 0.00018 0.00005 -0.00003 -0.00003 -0.00007 -0.00007 -0.00023 -0.00010 -0.00012 0.00000 -0.00017 -0.00004 -0.00029 -0.00046 -0.00017 -0.00034 0.00002 0.00007 -0.00010 -0.00006 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00004 0.00001 -0.00004 0.00001 -0.00008 -0.00003 -0.00012 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00004 0.00006 0.00001 0.00011 0.00002 -0.00003 0.00001 -0.00004 -0.00004 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00015 0.00001 -0.00006 -0.00002 -0.00012 0.00015 -0.00001 0.00000 -0.00002 -0.00003 0.00003 0.00000 0.00003 0.00001 0.00000 -0.00010 0.00000 -0.00001 -0.00008 0.00003 0.00004 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00000 0.00003 0.00000 -0.00002 0.00001 0.00004 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00009 -0.00002 0.00009 -0.00005 -0.00002 -0.00009 0.00004 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00004 0.00008 0.00014 -0.00001 -0.00002 -0.00007 -0.00013 -0.00002 0.00000 0.00003 -0.00002 -0.00014 0.00003 0.00001 0.00006 0.00006 0.00000 -0.00001 0.00002 -0.00008 0.00008 0.00000 -0.00012 0.00003 0.00009 -0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00005 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00000 0.00003 -0.00002 0.00002 -0.00006 0.00004 -0.00001 0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00003 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00004 0.00013 0.00023 -0.00014 -0.00014 -0.00015 0.00011 0.00026 -0.00002 -0.00002 0.00001 -0.00010 -0.00009 -0.00006 -0.00011 -0.00011 -0.00008 -0.00033 -0.00045 -0.00037 -0.00028 -0.00039 -0.00032 -0.00028 -0.00039 -0.00032 -0.00033 -0.00043 -0.00043 -0.00031 -0.00041 -0.00040 -0.00030 -0.00040 -0.00039 0.00008 0.00004 0.00008 0.00004 0.00003 -0.00001 0.00071 0.00065 0.00070 0.00064 0.00073 0.00066 0.00052 0.00059 0.00073 0.00080 0.00053 0.00060 0.00017 0.00002 0.00020 0.00006 -0.00005 -0.00005 -0.00008 -0.00009 0.00057 0.00073 0.00075 0.00091 0.00065 0.00081 -0.00045 -0.00052 -0.00031 -0.00038 0.00003 0.00007 -0.00011 -0.00007 -0.00008 -0.00008 -0.00002 -0.00002 0.00005 0.00004 -0.00001 -0.00002 0.00002 -0.00003 0.00002 -0.00003 0.00000 -0.00009 -0.00005 -0.00014 0.00002 0.00003 0.00002 0.00003 0.00004 0.00003 0.00005 0.00004 -0.00003 0.00007 0.00002 0.00012 0.00001 -0.00002 0.00000 -0.00003 -0.00004 -0.00001 -0.00003 0.00000 2.39224 2.64880 2.76933 2.64742 1.88242 2.36782 2.96122 2.92299 2.92103 2.08919 2.88521 2.91051 2.09245 2.88470 2.09701 2.08711 2.70136 2.66959 2.86612 2.09363 2.09163 2.83526 2.67305 2.67743 2.68459 2.66746 2.07213 2.66503 2.06777 2.67336 2.07109 2.66697 2.07448 2.68491 2.06767 2.66990 2.07127 2.67471 2.07119 2.07078 2.07790 2.09293 2.09294 2.05426 1.90720 1.91752 1.95501 1.87520 1.94112 1.89232 1.88005 1.94135 1.92372 1.86361 1.98607 1.88809 1.85446 1.97519 1.89486 1.95908 1.87169 1.89100 1.86701 2.13144 2.09510 2.05664 1.97151 1.93007 1.95507 1.87066 1.88924 1.84069 2.11166 2.10724 2.06427 2.14735 2.06395 2.07157 2.11878 2.12764 2.03657 2.12866 2.07663 2.07788 2.10086 2.08233 2.10000 2.10489 2.09048 2.08773 2.10801 2.07866 2.09651 2.12250 1.93948 2.22113 2.08474 2.08482 2.11361 2.02007 2.17492 2.08820 2.09986 2.08911 2.09421 2.09687 2.09163 2.09468 2.08516 2.09902 2.09900 1.83267 1.94405 1.94387 1.91366 1.91394 1.91402 3.13852 -0.00415 -3.13885 1.07431 -1.06857 0.00400 -3.12610 -0.90004 1.31971 -2.95641 1.26655 -2.79689 -0.78982 -2.95527 -0.73553 1.27154 0.99853 -1.07730 -3.13749 -1.17610 3.03125 0.97106 3.04311 0.96728 -1.09292 1.23653 -2.95019 -0.90243 -2.89331 -0.79684 1.25093 -0.82195 1.27452 -2.96090 0.42704 -2.71722 -1.75826 1.38066 2.46854 -0.67572 -1.80550 1.30849 0.38917 -2.78004 2.46485 -0.70436 2.57902 -0.58340 -1.61500 1.50576 0.39465 -2.76777 -0.00396 -3.14133 3.14024 0.00287 -3.13523 0.00166 0.00381 3.14070 -3.10503 0.04886 1.04797 -2.08132 -0.92974 2.22415 -3.08629 0.07625 0.05118 -3.06947 -0.00769 3.13542 3.13801 -0.00206 3.10805 -0.04849 -0.00582 3.12082 -3.11159 0.03314 0.00361 -3.13484 -0.00566 3.14117 3.14064 0.00428 -3.13681 0.00580 0.00324 -3.13732 0.00325 -3.14128 -3.12342 0.01525 0.00119 -3.13644 3.13961 0.00198 -3.13971 0.00077 -0.00344 3.13704 0.00163 3.13797 -3.13702 -0.00068 -0.00382 -3.14016 3.13379 -0.00255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000007 0.002487 0.000559 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.371770e-08 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 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 16 16 18 18 20 20 21 21 22 23 23 23 12 19 23 17 38 17 6 7 9 24 8 11 25 12 26 27 10 13 17 28 29 12 14 15 16 18 30 19 31 20 32 21 33 19 34 22 35 22 36 37 39 40 41 1.2659 1.4017 1.4655 1.4009 0.9961 1.253 1.567 1.5468 1.5457 1.1056 1.5268 1.5402 1.1073 1.5265 1.1097 1.1044 1.4295 1.4127 1.5167 1.1079 1.1068 1.5004 1.4145 1.4168 1.4206 1.4116 1.0965 1.4103 1.0942 1.4147 1.096 1.4113 1.0978 1.4208 1.0942 1.4128 1.0961 1.4154 1.096 1.0958 1.0996 1.1075 1.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 17 6 6 6 7 7 9 5 5 5 8 8 11 5 5 5 12 12 26 6 6 10 5 5 5 17 17 28 8 8 12 6 6 15 1 1 7 8 8 18 10 10 19 11 11 20 11 11 21 3 3 4 13 13 19 2 2 14 15 15 22 16 16 22 20 20 21 2 2 2 39 39 40 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 38 7 9 24 9 24 24 8 11 25 11 25 25 12 26 27 26 27 27 10 13 13 17 28 29 28 29 29 12 14 14 15 16 16 7 10 10 18 30 30 19 31 31 20 32 32 21 33 33 4 9 9 19 34 34 14 18 18 22 35 35 22 36 36 21 37 37 39 40 41 40 41 41 117.7056 109.2753 109.8606 112.0165 107.442 111.2226 108.4195 107.7182 111.2319 110.2212 106.7787 113.793 108.1797 106.2503 113.1659 108.5594 112.2471 107.2412 108.3503 106.9793 122.1238 120.0407 117.8354 112.9601 110.5932 112.0156 107.1804 108.2417 105.46 120.9896 120.7368 118.2732 123.0386 118.2509 118.6922 121.4041 121.9031 116.6816 121.9646 118.9818 119.053 120.3718 119.3098 120.3183 120.6008 119.7769 119.6167 120.78 119.0976 120.1222 121.6105 111.1257 127.2601 119.4472 119.4496 121.1024 115.7401 124.6175 119.6424 120.3133 119.6955 119.991 120.1419 119.843 120.0148 119.4708 120.2664 120.2622 105.0053 111.3867 111.3778 109.6439 109.66 109.6631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 19 19 19 38 38 7 7 7 9 9 9 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 7 7 7 24 24 24 5 5 11 11 25 25 5 5 8 8 25 25 5 5 26 26 27 27 6 6 13 13 6 6 10 10 5 5 28 28 29 29 8 8 14 14 8 8 12 12 6 6 16 16 6 6 15 15 8 8 30 30 10 10 31 31 11 11 32 32 11 11 33 33 13 13 34 34 15 15 35 35 16 16 36 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 19 19 23 23 23 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 13 13 13 13 17 17 17 17 17 17 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 14 18 39 40 41 4 9 8 11 25 8 11 25 8 11 25 12 26 27 12 26 27 12 26 27 17 28 29 17 28 29 17 28 29 10 13 10 13 10 13 15 16 15 16 15 16 1 10 1 10 1 10 12 14 12 14 18 30 18 30 3 4 3 4 3 4 1 7 1 7 19 31 19 31 20 32 20 32 21 33 21 33 19 34 19 34 2 18 2 18 22 35 22 35 22 36 22 36 2 14 2 14 21 37 21 37 20 37 20 179.8166 -0.251 -179.8349 61.5611 -61.2163 0.2229 -179.1271 -51.5671 75.6149 -169.3903 72.5733 -160.2447 -45.2499 -169.3183 -42.1363 72.8585 57.2309 -61.6991 -179.7438 -67.3695 173.7005 55.6558 174.3732 55.4432 -62.6015 70.8669 -169.0089 -51.6807 -165.7564 -45.6322 71.696 -47.0771 73.0471 -169.6247 24.4634 -155.6872 -100.7454 79.104 141.4353 -38.7153 -103.4882 74.9336 22.2572 -159.3209 141.1834 -40.3947 147.7372 -33.4601 -92.5743 86.2283 22.5817 -158.6157 -0.2365 -179.9862 179.9109 0.1612 -179.6326 0.0981 0.2232 179.9539 -177.9379 2.7575 60.0014 -119.3032 -53.3071 127.3883 -176.8055 4.3983 2.9502 -175.8459 -0.4423 179.6421 179.8013 -0.1144 178.0829 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.2008999999998 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0.50017 0.21947 0.50368 0.22369 0.50726 0.23966 0.50287 0.23394 0.50129 0.23155 0.51760 0.23023 0.50591 0.19033 0.51950 0.22214 0.51824 0.22035 0.51834 0.23067 0.51966 0.25066 0.51973 0.25180 0.51970 0.24810 0.47197 0.15226 0.51354 0.23875 0.51713 0.26003 0.51706 0.25977 -0.3179 0.7634 3.5651 3.6598 -120.7021 -122.8009 -139.1355 9.8365 15.3485 -4.1067 6.8441 4.7453 -11.5894 9.8365 15.3485 -4.1067 41.2454 -24.1271 23.0652 -34.3742 37.0188 60.1298 0.5321 10.9014 17.8595 16.0129 -4626.8463 -2976.0403 -1515.3756 36.3632 144.9843 15.3926 -252.2809 71.2643 -33.4574 -1224.9632 -1065.0755 -717.6567 58.6712 -43.1068 42.3916 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:23,22,20,21,15,16,18,13,7,9,14,11,5,19,8,10,12,17,6,1,3,4,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:41O1OOO1CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s8;s6;s1s7s10;s8;s10;s11;s11;s3s4s9;s13;s2s14s18;s15;s16;s20s21;s2;s5;s6;s7;s7;s9;s9;s13;s14;s15;s16;s18;s20;s21;s22;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.042127 0.000000 6.198435 8.069108 0.000000 6.369383 8.294479 2.317890 0.000000 3.687623 6.513921 3.786625 2.910214 0.000000 4.278729 5.783899 4.419569 3.236126 1.567020 0.000000 2.438564 6.232849 4.950212 4.412280 1.546839 2.548575 0.000000 3.705140 4.257131 5.003911 4.398642 2.553331 1.526788 2.926829 0.000000 4.031978 6.668974 2.407182 2.484315 1.545658 2.580806 2.552006 3.184930 0.000000 2.421014 3.693386 5.458433 5.269897 2.920214 2.587595 2.576490 1.429491 3.420642 0.000000 5.057748 6.556455 5.717291 4.081543 2.548755 1.540185 3.170271 2.569168 3.900801 3.542037 0.000000 1.265912 4.880439 5.423134 5.302003 2.565294 3.013902 1.526503 2.550154 3.133147 1.500399 3.848210 0.000000 4.854140 3.761875 5.647553 5.073560 3.838366 2.546819 4.338913 1.412686 4.273387 2.434131 3.314083 3.823296 0.000000 2.845200 2.381313 6.415015 6.495755 4.313814 3.883473 3.867501 2.472072 4.609551 1.414499 4.761499 2.502515 2.812265 0.000000 5.033101 6.269023 6.975309 5.477569 3.540398 2.599799 3.596218 2.977871 4.967971 3.634133 1.416810 3.976881 3.580091 4.624482 0.000000 6.253074 7.913661 5.910426 3.868816 3.218313 2.542001 4.087040 3.845762 4.452850 4.887958 1.420647 5.056371 4.465860 6.146828 2.440960 0.000000 5.542730 7.644139 1.400876 1.253026 2.553148 3.186725 3.899814 4.047678 1.516734 4.652025 4.377800 4.594448 4.839490 5.802127 5.669070 4.534476 0.000000 5.092551 2.499241 6.584357 6.340805 4.988112 3.859782 5.218938 2.469717 5.282396 2.828221 4.593629 4.328133 1.411559 2.447370 4.580324 5.814264 5.959825 0.000000 4.255083 1.401698 6.928857 6.963952 5.178881 4.384782 5.026383 2.858197 5.421512 2.450903 5.195443 3.807600 2.446043 1.410282 5.029618 6.542268 6.377602 1.420805 0.000000 6.194026 7.417080 8.159065 6.442925 4.722449 3.892696 4.725009 4.381793 6.207593 5.003920 2.459550 5.233641 4.847567 5.915987 1.414700 2.819181 6.803891 5.780294 6.261788 0.000000 7.220771 8.849841 7.267106 5.142945 4.485390 3.853189 5.108936 5.011064 5.802027 5.976421 2.462108 6.094529 5.532355 7.168478 2.823244 1.411282 5.889753 6.798282 7.529771 2.442772 0.000000 7.199223 8.636795 8.291511 6.309731 5.114121 4.387942 5.381727 5.232826 6.565328 6.029586 2.849031 6.173566 5.697186 7.075632 2.452568 2.449739 6.903146 6.789560 7.414740 1.412828 1.415414 0.000000 6.476850 1.465466 8.879206 9.059438 7.579923 6.653114 7.478355 5.160642 7.708605 4.903804 7.350915 6.213800 4.303591 3.722808 7.059880 8.633582 8.504888 2.893033 2.454059 8.119229 9.518009 9.293659 0.000000 4.544612 7.566315 4.009222 2.659939 1.105555 2.171719 2.166947 3.478046 2.156714 3.963151 2.617066 3.497597 4.679242 5.372254 3.726527 2.790892 2.678780 5.925088 6.213224 4.666133 3.958858 4.766658 8.599776 0.000000 5.194675 6.223369 3.905337 2.554002 2.164123 1.107289 3.477214 2.147580 2.668310 3.390216 2.133713 3.950606 2.692264 4.560660 3.374277 2.651923 2.724574 4.070251 4.837274 4.539897 4.029913 4.806468 6.929059 2.548915 0.000000 2.952784 6.561180 5.867801 4.974694 2.171822 2.779439 1.109690 3.253917 3.499318 3.021609 2.820532 2.136767 4.596816 4.263922 2.931412 3.709235 4.693938 5.500317 5.361454 3.867544 4.487341 4.557401 7.772313 2.452494 3.808531 0.000000 2.568079 7.010081 5.038259 4.750590 2.214966 3.530850 1.104433 3.960690 2.798599 3.464870 4.141418 2.147447 5.369457 4.631887 4.590884 4.870859 4.136585 6.196864 5.886660 5.603353 5.835529 6.159665 8.319312 2.552319 4.343473 1.779603 0.000000 3.960264 7.272270 2.638575 3.149886 2.195711 3.536738 2.699964 4.083799 1.107904 4.013998 4.728888 3.346051 5.253962 5.134576 5.708740 5.229965 2.126181 6.162942 6.110060 6.895290 6.503272 7.244084 8.410675 2.590133 3.740695 3.712398 2.487688 0.000000 3.752057 5.790060 2.603637 3.201060 2.212870 2.794127 2.925021 2.844744 1.106847 2.922689 4.287451 2.934544 3.773831 3.887629 5.215901 5.065164 2.139301 4.573249 4.619391 6.560504 6.439528 7.089099 6.811659 3.092619 2.875913 3.931900 3.288372 1.762478 0.000000 5.824428 4.658547 5.712481 4.866615 4.192071 2.732472 4.968729 2.167758 4.630902 3.429695 3.281090 4.712293 1.096526 3.908765 3.716018 4.164649 4.876285 2.167524 3.435784 4.832878 5.183602 5.472742 4.955699 4.852618 2.508559 5.161332 6.006262 5.696300 4.269832 0.000000 2.505952 2.590988 6.991720 7.261460 4.927440 4.756794 4.197550 3.457046 5.153834 2.171059 5.605596 2.686084 3.906411 1.094220 5.380287 6.993002 6.464363 3.442968 2.178118 6.610615 7.978033 7.817700 4.052767 5.975708 5.501945 4.604831 4.767011 5.478104 4.430670 5.002928 0.000000 4.400897 5.331913 7.175699 5.981979 3.741257 2.821869 3.499862 2.624479 5.062390 2.970932 2.179636 3.456625 3.191622 3.752278 1.095974 3.437247 5.964338 3.929279 4.170995 2.176008 3.919084 3.441651 6.184350 4.196493 3.719231 2.919445 4.528915 5.770740 5.107777 3.603950 4.454469 0.000000 6.608430 8.356349 5.185822 2.986920 3.162136 2.713052 4.337161 4.164594 4.102403 5.264704 2.177183 5.398194 4.776922 6.567204 3.433757 1.097764 3.850603 6.181193 6.960482 3.916937 2.179857 3.445121 9.061997 2.577929 2.454560 4.194422 5.004045 4.876618 4.812713 4.388849 7.428899 4.342413 0.000000 6.167632 2.790736 7.261543 7.006586 5.948677 4.716595 6.280023 3.450186 6.193120 3.922211 5.344251 5.422248 2.169877 3.446447 5.307740 6.459757 6.709184 1.094154 2.195896 6.388367 7.371597 7.346122 2.590473 6.837339 4.761494 6.530729 7.269746 7.115932 5.469892 2.482012 4.359288 4.715006 6.806227 0.000000 6.505249 7.499717 9.116748 7.489973 5.586551 4.774100 5.364180 5.015656 7.075248 5.451610 3.448552 5.687248 5.395663 6.175322 2.176937 3.915234 7.781605 6.121628 6.482472 1.096068 3.437915 2.178435 8.170301 5.611408 5.490724 4.438168 6.216640 7.723296 7.350967 5.470985 6.774281 2.499349 5.012982 6.683042 0.000000 8.175972 9.884787 7.658068 5.413784 5.228641 4.717107 5.959056 5.972821 6.434872 6.980460 3.452012 7.050724 6.461667 8.203547 3.919244 2.175418 6.318107 7.761952 8.551819 3.437618 1.096026 2.180984 10.518336 4.544058 4.729886 5.378501 6.587638 7.094025 7.158956 6.014192 9.021883 5.015057 2.507600 8.289691 4.346259 0.000000 8.139546 9.542425 9.324736 7.283436 6.168020 5.483638 6.369273 6.300350 7.626267 7.059324 3.944838 7.169559 6.710490 8.057088 3.446301 3.443588 7.933554 7.747344 8.369758 2.181174 2.183458 1.095809 10.154317 5.758298 5.878674 5.479857 7.090324 8.270056 8.175664 6.453047 8.766689 4.346500 4.351744 8.248708 2.513024 2.515915 0.000000 7.165635 8.824298 0.996133 2.389841 4.514701 5.015622 5.791080 5.703981 3.275356 6.304966 6.205464 6.342102 6.222241 7.266441 7.532965 6.211189 1.968765 7.200879 7.677612 8.646599 7.520212 8.647132 9.536621 4.582932 4.336043 6.641591 5.899214 3.543278 3.530822 6.129816 7.899442 7.827073 5.363539 7.786238 9.647781 7.790353 9.646392 0.000000 7.018406 2.047206 9.750341 10.055571 8.493784 7.651847 8.276093 6.139274 8.583914 5.724244 8.353586 6.925112 5.368692 4.428273 7.998228 9.664468 9.438462 3.964487 3.327607 9.028598 10.531824 10.250202 1.099572 9.535593 7.970721 8.575184 9.055268 9.212167 7.653043 6.051639 4.519474 7.068802 10.111846 3.684442 9.003582 11.548492 11.087676 10.433535 0.000000 6.864213 2.134934 8.439682 8.738852 7.594020 6.647926 7.690923 5.215753 7.551904 5.138772 7.475738 6.503855 4.232228 4.095177 7.379117 8.681682 8.187822 2.882577 2.782126 8.499646 9.650302 9.574317 1.107531 8.608710 6.753965 8.089085 8.528253 8.295102 6.608142 4.751192 4.549869 6.607453 8.989466 2.385363 8.672123 10.599449 10.475214 9.026074 1.804016 0.000000 6.872214 2.134828 9.303500 9.215975 7.728099 6.641240 7.658902 5.210740 8.039774 5.132473 7.125702 6.496503 4.230333 4.091646 6.704853 8.368385 8.795878 2.880963 2.779562 7.630862 9.125960 8.801085 1.107537 8.682953 6.922043 7.812214 8.581037 8.817463 7.237463 4.750270 4.547916 5.853704 8.879875 2.389108 7.604751 10.118804 9.592759 9.924002 1.804200 1.810735 0.000000 0.2869322 0.1946582 0.1500481 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= 259 259 259 259 259 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 13334 LenP2D= 42529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.56D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 256 257 257 257 257 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1033.98688912231 -1034.01795826919 -0.031069146873 -1034.27118459175 -0.253226322563 -1034.10665667081 0.164527920939 -1034.37228327885 -0.265626608039 -1034.38594814871 -0.013664869861 -1034.38677266379 -0.000824515083 -1034.38691508070 -0.000142416909 -1034.38692039578 -0.000005315079 -1034.38694480763 -0.000024411854 -1034.38694752993 -0.000002722294 -1034.38694523081 0.000002299119 -1034.38694896222 -0.000003731415 -1034.38694906420 -0.000000101973 -1034.38694907006 -0.000000005866 -1034.38694907011 -0.000000000051 -1034.38694907016 -0.000000000050 -1034.38694907014 0.000000000027 -1034.38694907 18 1.030488388807e+03 -6.189051048385e+03 2.236500213213e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25087745e-01 3.00357595e-01 1.40263137e+00 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 8 8 8 8 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 0.046428992 -0.016941627 -0.062229287 0.008390006 0.000211973 -0.004051807 0.001883950 -0.029288184 -0.009511807 -0.026236382 0.042760799 0.049339663 -0.008715383 -0.002609415 0.001870561 -0.005529170 -0.006714562 0.015242593 -0.014121377 0.002186315 -0.007460518 -0.008342233 -0.003067084 0.005426802 0.009682465 0.001630341 -0.013451136 -0.002611337 -0.003236108 -0.007596255 0.003551309 -0.005753471 0.005099222 -0.037569102 0.013315183 0.051056931 -0.004208814 0.000002901 0.003308679 0.004901093 0.001914523 0.002397924 0.004895576 0.001731961 -0.003889688 -0.003101776 -0.003500779 0.002655877 0.019421602 -0.033356000 -0.033338424 0.001649547 0.003548879 0.006537770 0.002815962 -0.006073731 -0.017688166 0.003340692 0.007533783 -0.006319848 -0.009904892 0.000042291 0.004210582 -0.006217382 0.008387880 -0.001307209 0.009638212 -0.001919490 -0.010602569 0.008175942 0.000130782 0.001409416 0.001506694 0.006052766 -0.014014197 0.002402947 -0.001013506 0.002799462 0.003661581 0.000755126 0.001722001 -0.002703616 0.002389711 0.007021550 -0.004273572 0.001033443 0.001216566 -0.002453981 -0.000300957 0.001918708 -0.000387454 0.000107962 0.000432324 0.003906867 0.000113833 -0.000571237 0.000011945 -0.003990560 0.002501355 0.002616066 0.002062233 0.004376171 0.001339359 0.003807757 -0.002710345 -0.004398233 0.000467043 0.002191132 -0.003093174 0.004484689 -0.000526669 0.000184934 0.004412926 0.001197790 0.003459328 0.003284653 0.006861344 0.001037375 -0.002198207 0.009065986 -0.001034566 0.007593931 0.005408751 0.062229287 0.013441427 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1034.40447962317 -1034.40450718907 -0.000027565900 -1034.40450681214 0.000000376926 -1034.40450736155 -0.000000549413 -1034.40450742226 -0.000000060711 -1034.40450742970 -0.000000007435 -1034.40450742994 -0.000000000246 -1034.40450743000 -0.000000000050 -1034.40450743004 -0.000000000043 -1034.40450743 9 1.029350066390e+03 -6.138999014150e+03 2.212112204326e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 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 -18.820026 -18.799968 -18.778881 -18.751100 -10.049576 -9.986759 -9.975070 -9.957840 -9.925090 -9.924435 -9.923757 -9.922705 -9.922610 -9.920723 -9.917655 -9.916834 -9.911318 -9.906232 -9.906124 -9.905827 -9.905399 -9.903511 -9.902074 -1.027201 -0.976160 -0.946597 -0.945606 -0.803254 -0.778129 -0.760570 -0.713017 -0.703141 -0.688071 -0.676205 -0.673081 -0.650293 -0.625609 -0.583414 -0.575386 -0.552738 -0.541023 -0.534145 -0.522744 -0.491392 -0.467863 -0.464531 -0.458606 -0.448569 -0.435285 -0.429232 -0.422056 -0.419961 -0.415873 -0.400779 -0.397784 -0.392299 -0.389411 -0.381659 -0.376875 -0.371737 -0.367257 -0.362370 -0.352063 -0.346918 -0.341933 -0.338591 -0.333446 -0.322204 -0.312788 -0.306424 -0.297136 -0.295118 -0.293311 -0.287137 -0.284914 -0.276818 -0.245235 -0.239174 -0.225786 -0.219416 -0.201048 -0.198586 -0.096174 -0.062245 -0.044165 -0.039107 -0.036292 -0.002781 0.029848 0.036826 0.077317 0.083213 0.083904 0.088479 0.094097 0.095644 0.108135 0.113815 0.122839 0.126622 0.133340 0.139267 0.142037 0.143008 0.145525 0.150669 0.155615 0.161427 0.161895 0.166015 0.174138 0.179096 0.181819 0.184815 0.194408 0.203264 0.204772 0.213592 0.216550 0.224447 0.230980 0.237774 0.238907 0.242400 0.254943 0.262049 0.269258 0.274333 0.286041 0.288581 0.295502 0.300220 0.302074 0.305605 0.309822 0.315690 0.319999 0.330090 0.337525 0.339657 0.344700 0.349707 0.357912 0.362510 0.366662 0.370911 0.377435 0.386606 0.389914 0.392553 0.395012 0.398769 0.405988 0.406588 0.417760 0.424998 0.430148 0.439071 0.440089 0.450638 0.456387 0.463345 0.469458 0.477840 0.483586 0.487132 0.496111 0.507753 0.520128 0.533099 0.536492 0.548977 0.559400 0.560898 0.580902 0.585947 0.593922 0.605466 0.611816 0.622791 0.623183 0.627297 0.636742 0.654592 0.671354 0.684002 0.696986 0.714384 0.724817 0.734998 0.736270 0.750093 0.766127 0.771975 0.783530 0.802363 0.811772 0.827881 0.847713 0.855448 0.858795 0.865876 0.877597 0.908863 0.917913 0.934328 0.939498 0.944945 0.971449 0.980892 0.996897 1.001991 1.033952 1.037782 1.042308 1.054768 1.062206 1.065575 1.082503 1.095283 1.108267 1.115066 1.131304 1.146022 1.166985 1.178636 1.191276 1.205209 1.212743 1.263201 1.283456 1.300800 1.347283 1.381187 1.390916 1.429904 1.473576 1.484999 1.519805 1.575510 1.696624 1.713302 1.793726 22.287155 22.376747 22.398078 22.503687 22.512108 22.551771 22.562587 22.572082 22.588516 22.609268 22.652448 22.663623 22.682996 22.696154 22.700700 22.733153 22.755461 22.785765 22.793476 41.448145 41.524807 41.551674 41.563485 29.115926 29.116381 29.117108 29.116937 15.957710 15.955296 15.956497 15.958279 15.954946 15.953301 15.957936 15.952110 15.954422 15.955670 15.953820 15.954861 15.952675 15.955766 15.955528 15.954659 15.956283 15.954295 15.954407 2.509867 2.538279 2.853750 2.620936 1.466161 1.500172 1.455107 1.582157 1.647429 1.632427 1.566996 1.606744 1.633888 1.660027 1.660840 1.586001 1.508244 1.493273 1.643401 1.408038 1.582657 1.169593 1.426383 1.253791 1.425965 1.323282 1.867216 1.338358 1.196347 1.606028 1.414092 1.342537 1.360028 1.444677 1.493527 1.384914 1.233606 1.465970 1.613497 1.629880 1.547853 1.462175 1.759485 1.354592 1.171619 1.471217 1.505932 1.528986 1.527956 1.513308 2.194987 2.057564 1.637198 2.404727 1.341901 1.149208 1.255544 1.753370 2.276513 1.746285 2.255367 1.510428 1.428099 1.420798 1.828907 1.565706 1.923876 1.262662 1.203335 1.397090 1.382572 1.335489 1.592315 1.138593 1.389436 1.365882 1.606592 1.242778 1.421638 1.474077 1.390920 1.414795 1.564181 1.393630 1.521959 1.245845 1.726040 1.530924 1.541638 1.673089 1.583624 1.411573 1.476358 1.409907 1.334879 1.458819 1.114261 1.351491 1.485720 1.450778 1.530442 1.294124 1.513779 1.374975 1.722771 1.516124 1.509019 1.744501 1.699407 1.415253 1.857407 1.494641 1.453728 1.595561 1.950324 1.607573 2.090745 1.780490 1.533280 1.736728 2.120374 1.857744 2.040156 1.700377 1.838480 1.680962 1.776482 1.726742 1.898439 2.067871 1.862099 2.049298 1.966361 2.218738 1.989395 1.959073 2.238423 2.025730 2.166450 2.138572 2.447942 3.082784 1.954471 2.003700 2.045248 1.844881 1.795089 2.076265 1.937383 2.485783 2.044409 2.011785 2.143261 2.642730 2.466510 2.572274 2.733992 2.648671 2.306494 2.770136 2.169639 2.121212 2.460027 2.370881 2.365525 2.552681 2.340361 2.643180 2.542257 2.501846 2.606260 2.554176 2.536460 2.653296 2.685374 2.370199 2.795506 2.662089 2.796376 2.675591 2.906892 2.810634 2.891197 2.741032 2.796228 2.884488 2.772363 2.931893 2.842556 2.982368 2.571789 2.653325 2.960347 2.808186 2.993222 2.903518 2.847039 2.812749 2.828193 2.903883 2.682537 2.814615 2.943433 2.830227 2.797429 2.765295 2.760241 2.836061 2.966813 2.745824 2.851281 2.880150 2.914042 3.082770 3.160364 2.961634 4.795183 5.193928 5.182795 5.375845 57.411249 57.405870 57.404003 57.398051 57.408449 57.407804 57.406803 57.405638 57.407243 57.408233 57.392609 57.394530 57.392616 57.391017 57.400148 57.400659 57.398644 57.381602 57.387766 105.854424 105.841807 105.842246 105.841704 1.029350066390D+03 PT7439.700S Tue Mar 6 17:22:14 2018 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 O O O O 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 -0.172528 -0.252427 -0.414529 -0.214255 -0.121277 -0.422878 -0.601639 0.428600 -0.537008 0.106528 0.478111 0.024774 -0.417843 -0.539733 -0.396989 -0.457449 0.171628 -0.389351 0.334929 -0.255696 -0.231022 -0.249758 -0.539591 0.246451 0.280367 0.272631 0.253084 0.263194 0.267157 0.252166 0.303764 0.258364 0.261405 0.250992 0.229679 0.228470 0.232195 0.375771 0.247711 0.222835 0.223168 0.00000 -9.98676 -9.97507 -9.95784 -9.92509 -9.92444 -9.92376 -9.92270 -9.92261 -9.92072 -9.91766 -9.91683 -9.91132 -9.90623 -9.90612 -9.90583 -9.90540 -9.90351 -9.90207 -1.02720 -0.97616 -0.94660 -0.94561 -0.80325 -0.77813 -0.76057 -0.71302 -0.70314 -0.68807 -0.67621 -0.67308 -0.65029 -0.62561 -0.58341 -0.57539 -0.55274 -0.54102 -0.53415 -0.52274 -0.49139 -0.46786 -0.46453 -0.45861 -0.44857 -0.43529 -0.42923 -0.42206 -0.41996 -0.41587 -0.40078 -0.39778 -0.39230 -0.38941 -0.38166 -0.37687 -0.37174 -0.36726 -0.36237 -0.35206 -0.34692 -0.34193 -0.33859 -0.33345 -0.32220 -0.31279 -0.30642 -0.29714 -0.29512 -0.29331 -0.28714 -0.28491 -0.27682 -0.24523 -0.23917 -0.22579 -0.21942 -0.20105 -0.19859 -0.09617 -0.06225 -0.04416 -0.03911 -0.03629 -0.00278 0.02985 0.03683 0.07732 0.08321 0.08390 0.08848 0.09410 0.09564 0.10813 0.11381 0.12284 0.12662 0.13334 0.13927 0.14204 0.14301 0.14553 0.15067 0.15562 0.16143 0.16189 0.16601 0.17414 0.17910 0.18182 0.18482 0.19441 0.20326 0.20477 0.21359 0.21655 0.22445 0.23098 0.23777 0.23891 0.24240 0.25494 0.26205 0.26926 0.27433 0.28604 0.28858 0.29550 0.30022 0.30207 0.30561 0.30982 0.31569 0.32000 0.33009 0.33752 0.33966 0.34470 0.34971 0.35791 0.36251 0.36666 0.37091 0.37744 0.38661 0.38991 0.39255 0.39501 0.39877 0.40599 0.40659 0.41776 0.42500 0.43015 0.43907 0.44009 0.45064 0.45639 0.46335 0.46946 0.47784 0.48359 0.48713 0.49611 0.50775 0.52013 0.53310 0.53649 0.54898 0.55940 0.56090 0.58090 0.58595 0.59392 0.60547 0.61182 0.62279 0.62318 0.62730 0.63674 0.65459 0.67135 0.68400 0.69699 0.71438 0.72482 0.73500 0.73627 0.75009 0.76613 0.77197 0.78353 0.80236 0.81177 0.82788 0.84771 0.85545 0.85879 0.86588 0.87760 0.90886 0.91791 0.93433 0.93950 0.94494 0.97145 0.98089 0.99690 1.00199 1.03395 1.03778 1.04231 1.05477 1.06221 1.06558 1.08250 1.09528 1.10827 1.11507 1.13130 1.14602 1.16698 1.17864 1.19128 1.20521 1.21274 1.26320 1.28346 1.30080 1.34728 1.38119 1.39092 1.42990 1.47358 1.48500 1.51981 1.57551 1.69662 1.71330 1.79373 22.28716 22.37675 22.39808 22.50369 22.51211 22.55177 22.56259 22.57208 22.58852 22.60927 22.65245 22.66362 22.68300 22.69615 22.70070 22.73315 22.75546 22.78576 22.79348 41.44815 41.52481 41.55167 41.56349 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 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5PY 5PZ 6PX 6PY 6PZ 4 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 O 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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 1.13254 0.85914 0.97689 0.86468 1.25772 0.99519 1.11080 0.37719 0.35257 0.28454 1.13233 0.85935 0.94603 0.90192 1.01757 1.26895 1.14179 0.22658 0.43768 0.32695 1.13238 0.85935 0.95548 0.88996 1.21699 1.08135 1.14432 0.44890 0.31202 0.36610 1.13254 0.85917 0.97576 0.85630 1.03903 1.20278 1.13443 0.27355 0.40820 0.36012 1.17433 0.81404 0.71873 0.61872 0.92762 0.83666 0.84843 0.19900 0.00601 -0.03242 1.17426 0.81385 0.71163 0.73844 0.86106 0.87122 0.91527 0.02601 0.07185 0.19556 1.17423 0.81408 0.71983 0.69062 0.86736 0.93240 0.89211 0.10272 0.26531 0.12257 1.17436 0.81374 0.74825 0.44516 0.90045 0.78821 0.90142 -0.16719 0.16664 -0.17462 1.17421 0.81412 0.72361 0.68068 0.91803 0.89814 0.88124 0.18473 0.11458 0.15458 1.17434 0.81372 0.74655 0.50186 0.91716 0.80309 0.89304 -0.12663 0.20913 -0.05723 1.17442 0.81386 0.75361 0.42202 0.89596 0.88477 0.79122 -0.14242 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0.51243 0.23386 0.50453 0.22760 0.50881 0.24063 0.50433 0.22810 0.50458 0.21686 0.51551 0.23736 0.50523 0.19087 0.51563 0.23326 0.51402 0.22155 0.51510 0.23946 0.51611 0.25850 0.51619 0.25803 0.51597 0.25568 0.47261 0.14825 0.51261 0.23768 0.51168 0.26728 0.51163 0.26692 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 O O O O 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 -0.211262 -0.259145 -0.406842 -0.241869 -0.111108 -0.379150 -0.581229 0.403574 -0.543919 0.124980 0.443729 0.022021 -0.420353 -0.522594 -0.401338 -0.429271 0.167494 -0.373135 0.330118 -0.240751 -0.234188 -0.244139 -0.536244 0.263494 0.253703 0.267870 0.250558 0.267571 0.278557 0.247129 0.303894 0.251106 0.264431 0.245438 0.225394 0.225788 0.228356 0.379133 0.249716 0.221035 0.221448 0.00000 2.28844349e-02 3.36356825e-01 1.66561540e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0582 0.8549 4.2336 4.3194 -124.2838 -122.9573 -138.0325 9.2314 17.4736 -4.2958 4.1408 5.4672 -9.6080 9.2314 17.4736 -4.2958 63.1068 -17.4014 47.7032 -32.8709 54.5371 58.5428 -0.0205 -2.1452 15.7468 14.7809 -4870.7966 -2999.3017 -1494.2751 19.0452 226.1400 49.0716 -198.2991 58.1315 -57.5560 -1328.8339 -1115.7571 -691.3972 94.6929 -24.0142 83.5269 0 -1034.4045074 5.324E-9 1.498E-5 3.0785618,4.0647358,-7.1432976,6.8633204,12.9912034,-3.1938076 C01 [X(C19H18O4)] 0.0228844 0.3363568 1.6656154 @ -0.000011681 -0.000004598 -0.000012598 -0.000008632 0.000005198 -0.000005808 0.000008577 -0.000029985 0.000011293 0.000037450 -0.000019778 -0.000028906 -0.000009576 0.000030386 -0.000046191 0.000004253 -0.000003382 0.000019904 -0.000008056 -0.000006026 0.000050566 0.000006234 0.000002198 0.000001925 -0.000015266 -0.000038170 0.000039890 -0.000012484 -0.000024051 -0.000024216 -0.000024009 -0.000012939 0.000012445 0.000005151 0.000036497 0.000028392 -0.000007132 0.000002011 0.000003931 0.000023108 0.000001393 -0.000005719 -0.000001019 0.000014340 -0.000002645 0.000013416 -0.000000197 0.000001806 -0.000023838 0.000066868 0.000006601 0.000010300 -0.000002300 -0.000013023 -0.000002257 -0.000004838 0.000003502 0.000019965 -0.000008046 0.000002724 0.000002043 0.000014483 0.000001262 -0.000016075 -0.000010670 0.000011982 -0.000010385 -0.000004561 0.000001867 0.000003869 0.000005239 0.000003515 0.000004323 0.000000772 -0.000009321 -0.000004270 -0.000007556 -0.000013919 -0.000005594 -0.000003355 -0.000012358 -0.000001269 0.000006264 -0.000005558 0.000005914 -0.000002675 -0.000004169 0.000002452 -0.000000796 -0.000001354 -0.000006602 0.000001478 -0.000005014 -0.000000569 -0.000001871 0.000000740 0.000000028 -0.000000629 0.000006502 0.000010592 0.000003149 -0.000001838 -0.000003293 0.000004480 0.000002435 -0.000000937 -0.000002641 0.000009645 0.000000475 0.000004082 0.000007057 0.000005987 -0.000005027 -0.000004070 0.000005290 -0.000001434 -0.000011621 0.000002713 -0.000004915 -0.000008710 0.000000805 0.000001602 -0.000010946 292.2008999999998 AuxInfo=1/0/N:23,22,20,21,15,16,18,13,7,9,14,11,5,19,8,10,12,17,6,1,3,4,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:41O1OOO1CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s8;s6;s1s7s10;s8;s10;s11;s11;s3s4s9;s13;s2s14s18;s15;s16;s20s21;s2;s5;s6;s7;s7;s9;s9;s13;s14;s15;s16;s18;s20;s21;s22;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000263321 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.2008999999998 0 1 AuxInfo=1/0/N:23,22,20,21,15,16,18,13,7,9,14,11,5,19,8,10,12,17,6,1,3,4,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:41O1OOO1CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s8;s6;s1s7s10;s8;s10;s11;s11;s3s4s9;s13;s2s14s18;s15;s16;s20s21;s2;s5;s6;s7;s7;s9;s9;s13;s14;s15;s16;s18;s20;s21;s22;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12013.inp" -scrdir="/scratch/" chk=000263321-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 000263321 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000151 0.000045 0.084580 0.025459 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.329273e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1863.1322280944 266 624 266 82 82 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 41 41 41 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 0 292.2008999999998 AuxInfo=1/0/N:23,22,20,21,15,16,18,13,7,9,14,11,5,19,8,10,12,17,6,1,3,4,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:41O1OOO1CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s8;s6;s1s7s10;s8;s10;s11;s11;s3s4s9;s13;s2s14s18;s15;s16;s20s21;s2;s5;s6;s7;s7;s9;s9;s13;s14;s15;s16;s18;s20;s21;s22;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.042127 0.000000 6.198435 8.069107 0.000000 6.369383 8.294479 2.317890 0.000000 3.687623 6.513920 3.786624 2.910214 0.000000 4.278730 5.783899 4.419569 3.236126 1.567020 0.000000 2.438564 6.232849 4.950212 4.412280 1.546839 2.548575 0.000000 3.705141 4.257132 5.003911 4.398641 2.553331 1.526788 2.926829 0.000000 4.031977 6.668974 2.407181 2.484315 1.545658 2.580807 2.552006 3.184930 0.000000 2.421014 3.693386 5.458431 5.269897 2.920213 2.587595 2.576489 1.429492 3.420642 0.000000 5.057748 6.556455 5.717291 4.081543 2.548756 1.540185 3.170271 2.569168 3.900802 3.542037 0.000000 1.265912 4.880439 5.423134 5.302003 2.565294 3.013902 1.526502 2.550155 3.133147 1.500399 3.848210 0.000000 4.854140 3.761874 5.647553 5.073561 3.838366 2.546819 4.338912 1.412685 4.273387 2.434130 3.314083 3.823296 0.000000 2.845200 2.381313 6.415014 6.495755 4.313814 3.883473 3.867501 2.472072 4.609551 1.414500 4.761499 2.502516 2.812264 0.000000 5.033101 6.269023 6.975309 5.477569 3.540399 2.599799 3.596218 2.977871 4.967971 3.634133 1.416810 3.976880 3.580091 4.624482 0.000000 6.253074 7.913661 5.910426 3.868816 3.218314 2.542000 4.087040 3.845762 4.452851 4.887958 1.420647 5.056371 4.465860 6.146828 2.440960 0.000000 5.542730 7.644139 1.400875 1.253026 2.553148 3.186725 3.899815 4.047677 1.516735 4.652024 4.377801 4.594448 4.839490 5.802127 5.669070 4.534477 0.000000 5.092552 2.499241 6.584357 6.340805 4.988112 3.859782 5.218938 2.469717 5.282397 2.828222 4.593630 4.328134 1.411559 2.447370 4.580324 5.814265 5.959825 0.000000 4.255083 1.401697 6.928857 6.963953 5.178881 4.384783 5.026383 2.858198 5.421513 2.450904 5.195444 3.807601 2.446043 1.410283 5.029618 6.542268 6.377603 1.420805 0.000000 6.194025 7.417080 8.159064 6.442925 4.722450 3.892696 4.725009 4.381792 6.207593 5.003920 2.459549 5.233640 4.847567 5.915987 1.414700 2.819181 6.803891 5.780294 6.261788 0.000000 7.220771 8.849841 7.267105 5.142944 4.485390 3.853188 5.108936 5.011063 5.802028 5.976420 2.462108 6.094528 5.532355 7.168478 2.823245 1.411281 5.889753 6.798282 7.529772 2.442773 0.000000 7.199223 8.636795 8.291511 6.309730 5.114122 4.387942 5.381727 5.232826 6.565328 6.029586 2.849031 6.173566 5.697187 7.075633 2.452569 2.449738 6.903146 6.789560 7.414740 1.412829 1.415414 0.000000 6.476850 1.465466 8.879206 9.059438 7.579922 6.653114 7.478355 5.160642 7.708605 4.903804 7.350915 6.213800 4.303591 3.722807 7.059880 8.633582 8.504888 2.893033 2.454059 8.119229 9.518009 9.293659 0.000000 4.544613 7.566315 4.009222 2.659938 1.105556 2.171719 2.166947 3.478046 2.156715 3.963150 2.617066 3.497597 4.679242 5.372254 3.726527 2.790892 2.678780 5.925088 6.213225 4.666133 3.958857 4.766658 8.599776 0.000000 5.194675 6.223368 3.905336 2.554002 2.164123 1.107289 3.477214 2.147580 2.668310 3.390215 2.133714 3.950606 2.692264 4.560660 3.374278 2.651924 2.724574 4.070251 4.837274 4.539897 4.029914 4.806469 6.929059 2.548915 0.000000 2.952784 6.561180 5.867801 4.974694 2.171822 2.779439 1.109690 3.253917 3.499319 3.021609 2.820532 2.136767 4.596815 4.263922 2.931412 3.709234 4.693938 5.500317 5.361455 3.867544 4.487341 4.557401 7.772313 2.452495 3.808531 0.000000 2.568079 7.010082 5.038258 4.750591 2.214966 3.530851 1.104434 3.960691 2.798600 3.464870 4.141418 2.147446 5.369458 4.631888 4.590885 4.870860 4.136585 6.196865 5.886661 5.603353 5.835530 6.159665 8.319313 2.552319 4.343474 1.779603 0.000000 3.960263 7.272270 2.638574 3.149887 2.195710 3.536739 2.699964 4.083799 1.107904 4.013998 4.728889 3.346051 5.253962 5.134576 5.708740 5.229966 2.126182 6.162942 6.110061 6.895290 6.503272 7.244084 8.410675 2.590134 3.740694 3.712399 2.487688 0.000000 3.752057 5.790060 2.603636 3.201061 2.212870 2.794128 2.925021 2.844744 1.106847 2.922689 4.287451 2.934544 3.773831 3.887629 5.215901 5.065165 2.139301 4.573249 4.619391 6.560504 6.439528 7.089099 6.811659 3.092619 2.875913 3.931901 3.288373 1.762478 0.000000 5.824428 4.658546 5.712481 4.866615 4.192071 2.732471 4.968728 2.167758 4.630902 3.429695 3.281090 4.712293 1.096526 3.908764 3.716017 4.164649 4.876285 2.167524 3.435784 4.832877 5.183602 5.472742 4.955699 4.852617 2.508559 5.161331 6.006262 5.696301 4.269832 0.000000 2.505952 2.590989 6.991719 7.261460 4.927439 4.756795 4.197550 3.457047 5.153834 2.171060 5.605597 2.686085 3.906411 1.094221 5.380287 6.993003 6.464363 3.442969 2.178119 6.610615 7.978033 7.817701 4.052767 5.975709 5.501945 4.604832 4.767011 5.478104 4.430670 5.002928 0.000000 4.400896 5.331913 7.175699 5.981979 3.741257 2.821869 3.499861 2.624479 5.062390 2.970932 2.179636 3.456624 3.191622 3.752278 1.095974 3.437247 5.964339 3.929279 4.170995 2.176008 3.919085 3.441651 6.184350 4.196494 3.719232 2.919444 4.528915 5.770740 5.107777 3.603949 4.454469 0.000000 6.608429 8.356348 5.185821 2.986919 3.162136 2.713051 4.337161 4.164593 4.102402 5.264703 2.177182 5.398193 4.776922 6.567204 3.433757 1.097765 3.850602 6.181193 6.960482 3.916938 2.179857 3.445121 9.061997 2.577928 2.454560 4.194421 5.004045 4.876618 4.812712 4.388848 7.428899 4.342413 0.000000 6.167632 2.790735 7.261543 7.006586 5.948677 4.716595 6.280023 3.450186 6.193120 3.922211 5.344252 5.422248 2.169877 3.446447 5.307740 6.459758 6.709184 1.094154 2.195895 6.388367 7.371597 7.346123 2.590473 6.837339 4.761494 6.530729 7.269746 7.115932 5.469892 2.482013 4.359288 4.715006 6.806227 0.000000 6.505249 7.499718 9.116748 7.489973 5.586552 4.774100 5.364180 5.015656 7.075249 5.451610 3.448552 5.687247 5.395663 6.175322 2.176937 3.915234 7.781605 6.121628 6.482473 1.096068 3.437915 2.178435 8.170301 5.611408 5.490725 4.438168 6.216640 7.723296 7.350968 5.470985 6.774281 2.499349 5.012982 6.683043 0.000000 8.175972 9.884787 7.658067 5.413784 5.228641 4.717106 5.959056 5.972820 6.434873 6.980459 3.452012 7.050723 6.461667 8.203548 3.919244 2.175418 6.318107 7.761953 8.551820 3.437618 1.096026 2.180984 10.518336 4.544057 4.729887 5.378501 6.587639 7.094025 7.158956 6.014192 9.021883 5.015058 2.507600 8.289691 4.346259 0.000000 8.139546 9.542425 9.324735 7.283436 6.168020 5.483637 6.369273 6.300350 7.626268 7.059324 3.944838 7.169558 6.710491 8.057088 3.446301 3.443587 7.933554 7.747344 8.369758 2.181174 2.183459 1.095808 10.154317 5.758297 5.878675 5.479857 7.090324 8.270057 8.175664 6.453047 8.766689 4.346500 4.351744 8.248709 2.513024 2.515915 0.000000 7.165635 8.824298 0.996133 2.389842 4.514701 5.015622 5.791080 5.703981 3.275357 6.304965 6.205465 6.342102 6.222241 7.266441 7.532965 6.211190 1.968765 7.200879 7.677612 8.646599 7.520212 8.647132 9.536621 4.582932 4.336042 6.641591 5.899214 3.543279 3.530821 6.129816 7.899442 7.827073 5.363539 7.786238 9.647782 7.790354 9.646392 0.000000 7.018406 2.047205 9.750341 10.055571 8.493784 7.651848 8.276093 6.139275 8.583914 5.724245 8.353586 6.925112 5.368692 4.428273 7.998228 9.664468 9.438462 3.964487 3.327607 9.028597 10.531824 10.250203 1.099572 9.535593 7.970721 8.575184 9.055269 9.212167 7.653043 6.051639 4.519474 7.068802 10.111845 3.684441 9.003582 11.548493 11.087676 10.433535 0.000000 6.864213 2.134933 8.439682 8.738853 7.594021 6.647926 7.690923 5.215754 7.551905 5.138772 7.475738 6.503856 4.232228 4.095177 7.379117 8.681683 8.187822 2.882577 2.782126 8.499646 9.650303 9.574318 1.107532 8.608711 6.753965 8.089085 8.528254 8.295103 6.608142 4.751193 4.549869 6.607453 8.989466 2.385363 8.672124 10.599450 10.475215 9.026074 1.804016 0.000000 6.872214 2.134828 9.303500 9.215975 7.728098 6.641240 7.658901 5.210740 8.039774 5.132473 7.125702 6.496503 4.230333 4.091646 6.704852 8.368385 8.795878 2.880962 2.779561 7.630861 9.125959 8.801085 1.107537 8.682953 6.922043 7.812213 8.581037 8.817463 7.237463 4.750270 4.547916 5.853703 8.879874 2.389108 7.604751 10.118805 9.592758 9.924002 1.804200 1.810736 0.000000 C19H18O4 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 0 292.2008999999998 AuxInfo=1/0/N:23,22,20,21,15,16,18,13,7,9,14,11,5,19,8,10,12,17,6,1,3,4,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:41O1OOO1CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s8;s6;s1s7s10;s8;s10;s11;s11;s3s4s9;s13;s2s14s18;s15;s16;s20s21;s2;s5;s6;s7;s7;s9;s9;s13;s14;s15;s16;s18;s20;s21;s22;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2869322 0.1946582 0.1500481 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= 15225 NPrTT= 78352 LenC2= 13334 LenP2D= 42529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.56D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 256 257 257 257 257 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1034.01275812527 -1033.97796374235 0.034794382923 -1034.24956708480 -0.271603342450 -1034.17653360646 0.073033478337 -1034.37878693597 -0.202253329511 -1034.40309046119 -0.024303525216 -1034.40404753650 -0.000957075311 -1034.40439926717 -0.000351730672 -1034.40441178430 -0.000012517132 -1034.40441362653 -0.000001842225 -1034.40441628685 -0.000002660320 -1034.40441618310 0.000000103750 -1034.40441660711 -0.000000424012 -1034.40441671606 -0.000000108949 -1034.40441676313 -0.000000047071 -1034.40441676421 -0.000000001081 -1034.40441676429 -0.000000000078 -1034.40441676427 0.000000000015 -1034.40441676430 -0.000000000030 -1034.40441676 19 1.029350613537e+03 -6.139000090405e+03 2.212112832009e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284796. IVT= 234532 IEndB= 234532 NGot= 939524096 MDV= 308756249 LenX= 308756249 LenY= 308685052 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= 35511 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640062407. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 4.80D+02 9.02D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 1.45D+02 2.01D+00. 123 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 5.86D-01 6.33D-02. 123 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 3.59D-04 2.07D-03. 92 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 7.06D-08 1.51D-05. 13 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 5.25D-12 2.10D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 2.21D-15 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 600 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.253 9.678 196.897 5.090 6.281 180.407 473.533 20.507 336.110 49.089 26.716 381.286 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4741.400S Tue Mar 6 17:43:17 2018 -18.82002 -18.79996 -18.77887 -18.75110 -10.04957 -9.98675 -9.97506 -9.95784 -9.92509 -9.92441 -9.92375 -9.92269 -9.92259 -9.92072 -9.91763 -9.91683 -9.91130 -9.90623 -9.90613 -9.90582 -9.90541 -9.90350 -9.90207 -1.02720 -0.97615 -0.94660 -0.94560 -0.80325 -0.77813 -0.76057 -0.71301 -0.70313 -0.68807 -0.67620 -0.67308 -0.65029 -0.62560 -0.58341 -0.57538 -0.55273 -0.54102 -0.53414 -0.52274 -0.49139 -0.46786 -0.46453 -0.45860 -0.44856 -0.43529 -0.42923 -0.42205 -0.41996 -0.41587 -0.40078 -0.39778 -0.39230 -0.38941 -0.38165 -0.37687 -0.37174 -0.36725 -0.36236 -0.35206 -0.34692 -0.34193 -0.33859 -0.33344 -0.32220 -0.31279 -0.30642 -0.29713 -0.29512 -0.29331 -0.28713 -0.28491 -0.27681 -0.24523 -0.23916 -0.22578 -0.21942 -0.20104 -0.19858 -0.09616 -0.06225 -0.04416 -0.03911 -0.03629 -0.00277 0.02985 0.03684 0.07733 0.08322 0.08391 0.08849 0.09411 0.09565 0.10814 0.11383 0.12285 0.12663 0.13335 0.13927 0.14203 0.14302 0.14553 0.15069 0.15562 0.16143 0.16190 0.16602 0.17416 0.17910 0.18183 0.18483 0.19441 0.20328 0.20478 0.21362 0.21656 0.22447 0.23101 0.23779 0.23892 0.24242 0.25495 0.26208 0.26929 0.27434 0.28607 0.28861 0.29553 0.30023 0.30210 0.30562 0.30986 0.31570 0.32002 0.33011 0.33755 0.33967 0.34473 0.34974 0.35794 0.36253 0.36669 0.37095 0.37747 0.38663 0.38994 0.39258 0.39503 0.39880 0.40600 0.40659 0.41779 0.42500 0.43019 0.43908 0.44008 0.45068 0.45643 0.46336 0.46947 0.47785 0.48359 0.48716 0.49612 0.50777 0.52016 0.53314 0.53652 0.54900 0.55941 0.56093 0.58092 0.58597 0.59394 0.60548 0.61183 0.62280 0.62320 0.62732 0.63674 0.65464 0.67137 0.68404 0.69699 0.71438 0.72483 0.73498 0.73629 0.75009 0.76613 0.77197 0.78355 0.80237 0.81178 0.82791 0.84776 0.85546 0.85880 0.86588 0.87760 0.90886 0.91791 0.93435 0.93949 0.94494 0.97148 0.98091 0.99689 1.00200 1.03397 1.03779 1.04232 1.05479 1.06221 1.06560 1.08252 1.09530 1.10826 1.11507 1.13131 1.14603 1.16699 1.17866 1.19131 1.20522 1.21279 1.26321 1.28347 1.30086 1.34730 1.38119 1.39094 1.42991 1.47358 1.48500 1.51981 1.57550 1.69662 1.71330 1.79373 22.28716 22.37675 22.39808 22.50369 22.51212 22.55178 22.56259 22.57209 22.58852 22.60928 22.65245 22.66363 22.68300 22.69616 22.70071 22.73317 22.75547 22.78577 22.79349 41.44815 41.52481 41.55168 41.56349 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 O O O O 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 -0.211328 -0.259172 -0.406845 -0.241873 -0.110865 -0.379307 -0.581211 0.403702 -0.544017 0.125118 0.443806 0.022161 -0.420410 -0.522813 -0.401246 -0.429373 0.167495 -0.373081 0.330134 -0.240778 -0.234231 -0.244128 -0.536196 0.263452 0.253759 0.267840 0.250527 0.267574 0.278541 0.247085 0.303970 0.251057 0.264452 0.245389 0.225399 0.225803 0.228334 0.379123 0.249703 0.221022 0.221428 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O C C C C C C C C C C C C C C C C C C C -0.211328 -0.259172 -0.027722 -0.241873 0.152586 -0.125547 -0.062844 0.403702 0.002098 0.125118 0.443806 0.022161 -0.173325 -0.218842 -0.150189 -0.164921 0.167495 -0.127693 0.330134 -0.015379 -0.008428 -0.015794 0.155958 0.00000 8.23270912e-02 -2.43228059e-01 -1.67994331e+00 2.65252700e+02 9.67799967e+00 1.96896858e+02 5.09030091e+00 6.28089058e+00 1.80406979e+02 -7.9019 -5.5842 -0.0008 -0.0008 -0.0003 6.4832 27.3005 36.3334 41.9935 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.2435 36.2591 41.9753 47.9351 53.8902 69.7955 85.5386 95.3284 127.6798 169.6888 171.5919 188.3438 222.6699 234.6197 255.4143 273.4870 279.9889 308.9084 349.9698 384.9848 405.1180 417.9658 448.6529 453.1979 491.7009 496.7805 520.7602 540.5698 544.7584 551.1201 588.3385 612.5943 616.1195 634.6947 645.7647 676.7607 695.6540 710.1171 748.9804 756.5253 805.7462 816.2643 835.3526 861.9348 865.1811 875.5741 885.0649 912.7841 931.3533 934.8276 953.8549 957.8741 985.0132 989.7236 998.1251 999.1556 1027.1250 1033.9976 1042.0763 1081.1340 1086.3756 1096.0199 1112.4321 1134.9213 1154.8316 1164.1010 1172.0936 1184.1910 1187.0204 1191.3233 1203.1583 1219.0754 1229.5225 1240.1879 1255.2824 1273.5152 1279.6579 1320.3234 1327.9995 1335.4099 1356.9350 1373.9474 1379.9565 1389.5781 1421.4728 1433.1915 1434.5244 1437.0098 1440.0726 1468.2157 1471.9948 1480.9068 1486.2360 1566.5853 1588.5016 1590.7889 1610.9635 1626.5133 1654.5847 2959.6234 2977.7425 2993.6190 3000.1733 3023.4310 3047.0083 3047.8388 3061.1747 3114.1561 3122.4156 3125.7559 3128.3837 3134.3263 3144.6637 3161.8231 3163.6111 3166.0169 3509.1601 6.5307 8.1279 5.2857 4.2030 6.1687 6.2521 3.6507 4.1724 3.5008 4.1350 5.3030 4.2372 4.1382 1.2503 4.4548 4.5004 4.0613 3.1177 4.6652 4.7618 2.8670 3.3280 4.7330 3.9532 2.6610 2.9447 3.7467 5.6738 4.5589 3.2077 4.4606 3.6821 5.2481 3.6617 1.5215 4.3846 6.3916 1.9022 2.5879 2.5161 3.1655 2.1882 2.0674 1.2744 4.5540 3.8697 3.1501 2.0339 1.4998 1.8058 1.5132 1.9853 1.4228 5.4562 1.3851 3.8793 2.2452 2.8293 2.5078 1.6446 2.0307 2.1915 1.2593 1.5022 1.6088 1.3580 1.0626 2.1942 1.4595 1.1306 1.9325 1.4192 2.3108 1.7733 1.6764 2.0138 1.6122 1.5855 1.5269 1.3908 1.5213 1.9626 4.9914 5.1276 3.5698 1.1006 1.0987 1.2432 2.1219 1.0501 1.1030 2.2183 2.5637 7.1860 9.7291 6.0068 5.9550 7.4979 7.9740 1.0331 1.0640 1.0616 1.0829 1.0859 1.0968 1.1040 1.0955 1.0877 1.0860 1.0900 1.0986 1.0912 1.0958 1.1014 1.0934 1.0920 1.0639 0.0029 0.0063 0.0055 0.0057 0.0106 0.0179 0.0157 0.0223 0.0336 0.0702 0.0920 0.0886 0.1209 0.0406 0.1712 0.1983 0.1876 0.1753 0.3366 0.4158 0.2772 0.3425 0.5613 0.4784 0.3791 0.4282 0.5987 0.9769 0.7971 0.5740 0.9097 0.8141 1.1738 0.8691 0.3738 1.1832 1.8224 0.5652 0.8553 0.8485 1.2108 0.8590 0.8500 0.5578 2.0084 1.7479 1.4539 0.9984 0.7665 0.9298 0.8112 1.0732 0.8133 3.1489 0.8130 2.2818 1.3956 1.7822 1.6045 1.1326 1.4121 1.5510 0.9182 1.1400 1.2642 1.0843 0.8601 1.8129 1.2116 0.9454 1.6482 1.2427 2.0582 1.6070 1.5564 1.9243 1.5554 1.6284 1.5866 1.4613 1.6504 2.1829 5.6002 5.8336 4.2498 1.3319 1.3322 1.5125 2.5927 1.3337 1.4081 2.8663 3.3366 10.3907 14.4643 8.9561 9.1055 11.6871 12.8619 5.3319 5.5585 5.6051 5.7428 5.8484 5.9994 6.0423 6.0486 6.2152 6.2383 6.2745 6.3350 6.3163 6.3843 6.4873 6.4478 6.4490 7.7192 1.2436 0.6268 0.1244 0.2218 2.7030 3.6513 3.3788 0.7233 0.5312 1.5264 0.4995 3.0475 2.4873 0.1294 1.1204 1.3806 9.1818 5.6338 2.4195 1.3516 0.1901 1.2995 0.8659 22.6564 25.6135 2.8422 6.6261 17.0042 23.9678 21.8074 9.5545 4.5764 0.8338 7.1656 116.0134 11.9669 3.1572 41.5687 19.8911 30.6075 23.5243 7.0926 11.3581 1.2089 3.9711 13.2890 14.1825 35.9153 4.5366 6.2994 0.8296 6.5633 0.7480 1.4850 5.1903 67.3940 19.5488 33.3840 205.8520 5.7579 71.3944 17.6617 0.1550 5.4271 1.9136 6.4426 0.0631 1.0685 5.3036 3.2762 48.6288 11.2042 69.0769 23.3634 18.2275 165.9147 81.1599 6.1404 31.3052 14.5957 16.5324 39.1473 16.9084 2.5006 87.4142 12.7273 20.6807 8.1544 9.0810 14.1970 58.9632 26.4849 83.9524 50.6936 172.5756 0.7640 10.7656 26.5958 186.2295 67.8806 8.2730 11.7401 7.6344 11.9246 9.2969 46.4822 21.7287 2.9274 0.8724 19.0677 14.8595 9.2839 34.7102 31.1138 8.9039 9.0544 27.7122 8 8 8 8 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 -0.08 -0.24 0.06 -0.03 0.12 -0.03 0.30 -0.04 -0.12 0.11 0.07 -0.07 -0.03 -0.01 -0.02 -0.04 -0.02 -0.01 -0.07 -0.04 -0.01 -0.04 0.00 -0.02 0.04 -0.02 0.00 -0.05 -0.06 0.00 -0.03 -0.03 0.03 -0.07 -0.13 0.02 -0.03 0.08 -0.04 -0.05 -0.02 0.00 -0.01 -0.01 0.03 -0.04 -0.04 0.07 0.15 0.01 -0.06 -0.02 0.12 -0.04 -0.04 0.07 -0.02 0.00 -0.01 0.08 -0.04 -0.04 0.12 -0.02 -0.03 0.12 -0.02 0.24 -0.06 -0.03 0.04 -0.04 -0.06 -0.04 -0.01 -0.13 -0.02 -0.01 -0.04 -0.02 -0.01 0.00 -0.01 -0.02 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