Gaussian 09 GINC-KIMIK2033 CBGUSER 000242814 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 348.3534999999997 0 1 AuxInfo=1/0/N:24,25,16,18,17,19,12,14,13,15,10,11,20,21,5,22,23,8,9,6,7,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:49SSO1O1CC3C3C3C3CCC3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;;s8;s9;s6;s7;s6;s7;s8s12;s9s13;s8s14;s9s15;s1s10;s2s11;s1s3;s2s4;s22;s23;s5;s5;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19535.inp" -scrdir="/scratch/" chk=000242814.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 000242814 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 32 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 19 20 20 21 21 22 23 24 24 24 25 25 25 20 22 21 23 22 23 6 7 26 27 12 14 13 15 10 16 18 11 17 19 20 28 29 21 30 31 16 32 17 33 18 34 19 35 36 37 38 39 40 41 42 43 24 25 44 45 46 47 48 49 1.8222 1.8069 1.8222 1.8069 1.1971 1.1971 1.506 1.506 1.1123 1.1123 1.4038 1.4023 1.4023 1.4038 1.5071 1.4032 1.4023 1.5071 1.4023 1.4032 1.5229 1.1107 1.1118 1.5229 1.1118 1.1107 1.3953 1.0894 1.3966 1.0884 1.3966 1.0884 1.3953 1.0894 1.0886 1.0895 1.0895 1.0886 1.1073 1.1122 1.1073 1.1122 1.4831 1.483 1.1027 1.1028 1.1025 1.1027 1.1028 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 20 21 6 6 6 7 7 26 5 5 12 5 5 13 10 10 16 11 11 17 8 8 8 20 20 28 9 9 9 21 21 30 6 6 16 7 7 17 6 6 18 7 7 19 8 8 12 9 9 13 8 8 14 9 9 15 1 1 1 10 10 40 2 2 2 11 11 42 1 1 3 2 2 4 22 22 22 44 44 45 23 23 23 47 47 48 1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 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 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 22 23 7 26 27 26 27 27 12 14 14 13 15 15 16 18 18 17 19 19 20 28 29 28 29 29 21 30 31 30 31 31 16 32 32 17 33 33 18 34 34 19 35 35 12 36 36 13 37 37 14 38 38 15 39 39 10 40 41 40 41 41 11 42 43 42 43 43 3 24 24 4 25 25 44 45 46 45 46 46 47 48 49 48 49 49 103.2223 103.2221 112.2273 110.9738 108.8845 108.8849 110.9738 104.6396 120.0721 120.5022 119.4223 120.5025 120.0718 119.4223 120.4054 120.1828 119.4106 120.1826 120.4055 119.4107 110.0931 110.3904 109.9467 110.8301 110.5466 104.928 110.0931 109.9464 110.39 110.5473 110.8302 104.9277 120.3057 119.715 119.9774 120.2469 120.2082 119.5449 120.2469 120.2083 119.5447 120.3057 119.7151 119.9773 120.2813 120.0494 119.6692 120.3321 119.9555 119.7123 120.3321 119.9555 119.7123 120.2813 120.0496 119.6691 109.1846 107.6427 109.8605 111.8062 111.2774 106.9816 109.1823 107.6448 109.8607 111.8065 111.2784 106.9804 120.9071 110.839 128.2533 120.9068 110.8391 128.2535 112.186 111.2398 112.2099 107.16 106.5245 107.1988 112.1861 111.2398 112.2097 107.1601 106.5244 107.1987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 20 20 23 23 23 21 21 7 7 26 26 27 27 6 6 26 26 27 27 5 5 14 14 5 5 12 12 5 5 15 15 5 5 13 13 16 16 16 18 18 18 10 10 18 18 10 10 16 16 17 17 17 19 19 19 11 11 19 19 11 11 17 17 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 6 6 32 32 7 7 33 33 6 6 34 34 7 7 35 35 1 1 1 3 3 3 2 2 2 4 4 4 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 23 20 20 20 22 22 21 21 21 23 23 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 10 10 10 10 10 10 16 16 16 16 18 18 18 18 11 11 11 11 11 11 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 24 24 24 24 24 24 25 25 25 25 25 25 10 40 41 3 24 11 42 43 4 25 12 14 12 14 12 14 13 15 13 15 13 15 16 32 16 32 18 34 18 34 17 33 17 33 19 35 19 35 20 28 29 20 28 29 12 36 12 36 14 38 14 38 21 30 31 21 30 31 13 37 13 37 15 39 15 39 1 40 41 1 40 41 1 40 41 2 42 43 2 42 43 2 42 43 8 36 8 36 9 37 9 37 8 38 8 38 9 39 9 39 44 45 46 44 45 46 47 48 49 47 48 49 105.2819 -133.1588 -17.0076 1.3481 -178.9151 105.3187 -133.1218 -16.9707 1.3457 -178.9172 59.6936 -120.9796 -178.2258 1.101 -63.5678 115.759 -120.9686 59.7042 115.7697 -63.5575 1.1114 -178.2157 179.1681 -1.3301 -0.166 179.3358 -179.0843 0.9324 0.2468 -179.7364 -179.0849 0.932 0.2466 -179.7365 179.1686 -1.3298 -0.1658 179.3358 -96.6576 26.0211 141.3151 82.945 -154.3763 -39.0823 179.9285 -0.031 0.3228 -179.6367 -179.8486 0.021 -0.242 179.6275 82.9393 -39.0887 -154.382 -96.6635 141.3085 26.0152 -179.8485 0.0208 -0.2417 179.6276 179.9284 -0.0309 0.3225 -179.6368 177.2822 58.2802 -61.2838 54.8625 -64.1395 176.2965 -61.0467 179.9513 60.3873 177.2857 58.2823 -61.281 -61.0431 179.9536 60.3903 54.8663 -64.137 176.2997 -0.1194 179.8403 -179.6199 0.3398 -0.0427 -179.9123 179.9405 0.0709 -0.0427 -179.9125 179.9406 0.0708 -0.1193 179.8401 -179.6197 0.3398 -59.4919 -179.5155 60.3949 120.2205 0.1969 -119.8927 -59.4902 -179.514 60.3965 120.2225 0.1987 -119.8908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 258 294 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 49 49 49 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= 21321 NPrTT= 105706 LenC2= 15141 LenP2D= 45156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.78D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00144 0.00274 0.00301 0.00450 0.00518 0.00543 0.00679 0.00691 0.00989 0.01447 0.01481 0.01541 0.01544 0.01640 0.01974 0.02006 0.02055 0.02072 0.02073 0.02085 0.02086 0.02100 0.02103 0.02109 0.02113 0.02114 0.02121 0.02173 0.02229 0.03575 0.04042 0.04392 0.04463 0.04589 0.04854 0.05009 0.05205 0.05528 0.05623 0.05693 0.06344 0.06405 0.07272 0.07356 0.07759 0.08857 0.09009 0.10476 0.11411 0.11587 0.12653 0.12719 0.13500 0.13659 0.13838 0.15502 0.15976 0.15991 0.16000 0.16000 0.16000 0.16001 0.16003 0.16007 0.16018 0.16043 0.16280 0.16364 0.16521 0.18514 0.21164 0.21476 0.21957 0.21985 0.22001 0.22275 0.22461 0.22699 0.22958 0.22993 0.23992 0.24097 0.24528 0.24743 0.24818 0.24931 0.24989 0.24997 0.25017 0.25032 0.25239 0.25658 0.25904 0.30096 0.30193 0.31506 0.31647 0.31754 0.31959 0.32258 0.32344 0.32363 0.32374 0.32452 0.32503 0.32524 0.32623 0.32826 0.32886 0.33146 0.33351 0.33379 0.33394 0.33409 0.33438 0.34225 0.34481 0.34875 0.34880 0.34883 0.34926 0.34947 0.34971 0.34992 0.35003 0.36799 0.41581 0.41604 0.41609 0.41726 0.45111 0.45167 0.45206 0.45362 0.45607 0.45779 0.46311 0.48616 1.06309 1.09111 RFO step: Lambda=-9.81656045D-09. 1 2 0.00076495 0.00000014 0.00000006 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 3.57913 3.51320 3.57914 3.51316 2.36595 2.36595 2.88796 2.88789 2.09506 2.09507 2.68063 2.67865 2.67862 2.68066 2.87901 2.68059 2.68017 2.87899 2.68014 2.68061 2.92244 2.08878 2.08845 2.92245 2.08843 2.08878 2.66692 2.07225 2.66835 2.07378 2.66832 2.07379 2.66689 2.07226 2.07391 2.07371 2.07371 2.07391 2.08299 2.08406 2.08299 2.08405 2.86689 2.86689 2.08113 2.08679 2.08935 2.08113 2.08681 2.08933 1.71871 1.71884 2.01648 1.89186 1.90438 1.90447 1.89190 1.84745 2.11402 2.10713 2.06144 2.10722 2.11394 2.06143 2.11944 2.10107 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-0.00005 -0.00004 0.00002 0.00006 0.00002 0.00006 0.00003 0.00004 0.00003 0.00004 -0.00004 -0.00003 -0.00004 -0.00003 -0.00037 -0.00037 -0.00039 -0.00027 -0.00027 -0.00028 0.00008 0.00014 -0.00002 0.00004 -0.00011 -0.00008 -0.00001 0.00002 -0.00027 -0.00028 -0.00026 -0.00035 -0.00036 -0.00033 -0.00009 -0.00007 -0.00001 0.00001 0.00008 0.00010 0.00001 0.00003 -0.00004 -0.00004 0.00000 -0.00004 -0.00004 0.00000 -0.00002 -0.00002 0.00002 0.00003 0.00002 0.00007 0.00005 0.00004 0.00009 0.00002 0.00002 0.00007 0.00005 -0.00001 0.00004 -0.00002 -0.00001 -0.00003 -0.00002 -0.00004 0.00001 -0.00002 -0.00002 -0.00006 0.00002 0.00000 0.00001 0.00000 0.00002 0.00014 0.00005 -0.00003 0.00009 0.00000 -0.00001 0.00010 0.00001 -0.00022 -0.00011 -0.00020 3.57910 3.51335 3.57910 3.51332 2.36592 2.36592 2.88795 2.88789 2.09506 2.09508 2.68063 2.67865 2.67862 2.68066 2.87901 2.68058 2.68017 2.87899 2.68015 2.68061 2.92244 2.08878 2.08844 2.92246 2.08842 2.08878 2.66692 2.07226 2.66835 2.07378 2.66831 2.07379 2.66689 2.07227 2.07391 2.07371 2.07371 2.07391 2.08299 2.08406 2.08300 2.08406 2.86688 2.86689 2.08114 2.08680 2.08934 2.08113 2.08682 2.08932 1.71874 1.71883 2.01652 1.89187 1.90435 1.90444 1.89190 1.84745 2.11403 2.10712 2.06144 2.10721 2.11396 2.06143 2.11944 2.10108 2.06226 2.10114 2.11939 2.06225 1.93010 1.93100 1.92126 1.91034 1.89160 1.87840 1.93009 1.92131 1.93100 1.89159 1.91028 1.87842 2.10928 2.08179 2.09211 2.11336 2.08325 2.08656 2.11335 2.08327 2.08656 2.10928 2.08183 2.09208 2.11208 2.08321 2.08787 2.10794 2.08281 2.09242 2.10794 2.08276 2.09246 2.11209 2.08321 2.08786 1.96326 1.84445 1.84928 1.95727 1.93092 1.91369 1.96324 1.84442 1.84934 1.95724 1.93094 1.91370 2.14132 1.97124 2.17062 2.14134 1.97121 2.17062 1.96207 1.90687 1.90314 1.91386 1.90210 1.87367 1.96208 1.90685 1.90315 1.91379 1.90220 1.87365 1.43940 -2.70266 -0.67242 0.02923 -3.10680 1.43944 -2.70270 -0.67243 0.02911 -3.10710 0.84913 -2.33028 2.99202 -0.18738 -1.28706 1.81672 -2.32819 0.85106 1.81878 -1.28515 -0.18539 2.99386 3.09925 -0.04571 -0.00549 3.13273 -3.10048 0.03678 0.00442 -3.14151 -3.10065 0.03659 0.00439 -3.14155 3.09940 -0.04554 -0.00550 3.13275 -1.74262 0.37694 2.45086 1.36772 -2.79590 -0.72199 3.11590 -0.03310 0.00489 3.13907 -3.11731 0.03118 -0.00596 -3.14066 1.36938 -0.72036 -2.79432 -1.74089 2.45256 0.37860 -3.11726 0.03126 -0.00599 -3.14065 3.11583 -0.03318 0.00488 3.13906 -3.07926 1.12764 -1.01489 1.07220 -1.00408 3.13657 -0.97180 -3.04808 1.09257 -3.08004 1.12695 -1.01560 -0.97252 -3.04872 1.09192 1.07146 -1.00474 3.13591 0.00085 -3.13331 -3.13736 0.01166 0.00138 3.13600 -3.13586 -0.00123 0.00133 3.13599 -3.13591 -0.00126 0.00087 -3.13329 -3.13735 0.01168 -0.12637 -2.25524 1.98500 3.02089 0.89202 -1.15093 -0.12420 -2.25296 1.98732 3.02289 0.89412 -1.14879 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000005 0.002569 0.000765 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.488555e-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 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 19 20 20 21 21 22 23 24 24 24 25 25 25 20 22 21 23 22 23 6 7 26 27 12 14 13 15 10 16 18 11 17 19 20 28 29 21 30 31 16 32 17 33 18 34 19 35 36 37 38 39 40 41 42 43 24 25 44 45 46 47 48 49 1.894 1.8591 1.894 1.8591 1.252 1.252 1.5282 1.5282 1.1087 1.1087 1.4185 1.4175 1.4175 1.4185 1.5235 1.4185 1.4183 1.5235 1.4183 1.4185 1.5465 1.1053 1.1052 1.5465 1.1051 1.1053 1.4113 1.0966 1.412 1.0974 1.412 1.0974 1.4113 1.0966 1.0975 1.0974 1.0974 1.0975 1.1023 1.1028 1.1023 1.1028 1.5171 1.5171 1.1013 1.1043 1.1056 1.1013 1.1043 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 20 21 6 6 6 7 7 26 5 5 12 5 5 13 10 10 16 11 11 17 8 8 8 20 20 28 9 9 9 21 21 30 6 6 16 7 7 17 6 6 18 7 7 19 8 8 12 9 9 13 8 8 14 9 9 15 1 1 1 10 10 40 2 2 2 11 11 42 1 1 3 2 2 4 22 22 22 44 44 45 23 23 23 47 47 48 1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 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 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 22 23 7 26 27 26 27 27 12 14 14 13 15 15 16 18 18 17 19 19 20 28 29 28 29 29 21 30 31 30 31 31 16 32 32 17 33 33 18 34 34 19 35 35 12 36 36 13 37 37 14 38 38 15 39 39 10 40 41 40 41 41 11 42 43 42 43 43 3 24 24 4 25 25 44 45 46 45 46 46 47 48 49 48 49 49 98.475 98.4825 115.5356 108.3958 109.1127 109.1178 108.3978 105.851 121.1246 120.7294 118.1119 120.7347 121.12 118.1114 121.4351 120.3824 118.159 120.3858 121.4323 118.1583 110.5834 110.6392 110.08 109.4547 108.3816 107.6247 110.5835 110.0826 110.6392 108.3811 109.4511 107.6262 120.8528 119.2781 119.8688 121.0864 119.3615 119.5516 121.0859 119.3621 119.5514 120.8528 119.2801 119.8668 121.0131 119.3593 119.6262 120.776 119.3356 119.8872 120.7759 119.3333 119.8896 121.0137 119.3592 119.6257 112.4861 105.6794 105.9542 112.1438 110.6332 109.6482 112.4847 105.6775 105.9575 112.1414 110.6346 109.6493 122.689 112.945 124.3652 122.6903 112.9428 124.366 112.42 109.2555 109.0419 109.6607 108.9804 107.3495 112.421 109.2549 109.0417 109.6555 108.9867 107.348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 20 20 23 23 23 21 21 7 7 26 26 27 27 6 6 26 26 27 27 5 5 14 14 5 5 12 12 5 5 15 15 5 5 13 13 16 16 16 18 18 18 10 10 18 18 10 10 16 16 17 17 17 19 19 19 11 11 19 19 11 11 17 17 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 6 6 32 32 7 7 33 33 6 6 34 34 7 7 35 35 1 1 1 3 3 3 2 2 2 4 4 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 20 20 20 22 22 21 21 21 23 23 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 10 10 10 10 10 10 16 16 16 16 18 18 18 18 11 11 11 11 11 11 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 24 24 24 24 24 24 25 25 25 25 25 10 40 41 3 24 11 42 43 4 25 12 14 12 14 12 14 13 15 13 15 13 15 16 32 16 32 18 34 18 34 17 33 17 33 19 35 19 35 20 28 29 20 28 29 12 36 12 36 14 38 14 38 21 30 31 21 30 31 13 37 13 37 15 39 15 39 1 40 41 1 40 41 1 40 41 2 42 43 2 42 43 2 42 43 8 36 8 36 9 37 9 37 8 38 8 38 9 39 9 39 44 45 46 44 45 46 47 48 49 47 48 82.4708 -154.852 -38.5261 1.6614 -178.0173 82.4735 -154.8544 -38.5265 1.6642 -178.0157 48.6594 -133.5068 171.4382 -10.728 -73.7345 104.0993 -133.3875 48.7704 104.2173 -73.6248 -10.6138 171.5441 177.5771 -2.6161 -0.3119 179.4949 -177.6456 2.1037 0.2521 -179.9986 -177.6561 2.0942 0.2495 -180.0002 177.5846 -2.6078 -0.3126 179.4951 -99.8231 21.6183 140.4458 78.3803 -160.1783 -41.3507 178.5233 -1.9047 0.2812 179.8532 -178.6021 1.7911 -0.3408 -179.9476 78.4751 -41.2571 -160.088 -99.7257 140.5421 21.7112 -178.6011 1.7948 -0.3424 -179.9465 178.519 -1.9069 0.2794 179.8536 -176.4261 64.6117 -58.1491 61.4351 -57.5271 179.7121 -55.6786 -174.6408 62.5984 -176.4747 64.5682 -58.1934 -55.7242 -174.6813 62.5571 61.3889 -57.5682 179.6702 0.0459 -179.5249 -179.7597 0.6694 0.0793 179.6813 -179.6706 -0.0686 0.0755 179.6801 -179.6732 -0.0687 0.0488 -179.5242 -179.7577 0.6693 -7.2419 -129.2237 113.7292 173.0858 51.1039 -65.9431 -7.1153 -129.0909 113.8643 173.2111 51.2356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.3534999999997 AuxInfo=1/0/N:24,25,16,18,17,19,12,14,13,15,10,11,20,21,5,22,23,8,9,6,7,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:49SSO1O1CC3C3C3C3CCC3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;;s8;s9;s6;s7;s6;s7;s8s12;s9s13;s8s14;s9s15;s1s10;s2s11;s1s3;s2s4;s22;s23;s5;s5;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.446072 0.000000 2.630585 13.275541 0.000000 13.274615 2.630583 14.399719 0.000000 8.289356 8.289347 8.475164 8.475336 0.000000 6.806827 8.788488 7.098752 9.098537 1.506015 0.000000 8.788497 6.806819 9.098656 7.098984 1.506014 2.500421 0.000000 4.098546 10.279435 4.765293 10.750219 4.317112 2.811194 5.089057 0.000000 10.279426 4.098529 10.750748 4.765712 4.317110 5.089049 2.811193 7.197288 0.000000 2.731899 11.287605 3.787570 11.818102 5.824238 4.318320 6.552665 1.507130 8.496437 0.000000 11.287589 2.731869 11.818792 3.788142 5.824235 6.552655 4.318319 8.496434 1.507130 9.714489 0.000000 6.252563 8.539132 7.062759 8.680654 2.521401 1.403794 3.071432 2.426975 5.243475 3.808935 6.608467 0.000000 9.785548 6.216639 10.325779 6.075658 2.525538 3.592606 1.402286 6.104448 2.428021 7.539059 3.808105 3.818935 0.000000 6.216696 9.785687 6.075379 10.325765 2.525536 1.402286 3.592680 2.428022 6.104568 3.808107 7.539190 2.423032 4.841270 0.000000 8.539304 6.252601 8.681156 7.063008 2.521395 3.071515 1.403794 5.243630 2.426973 6.608637 3.808934 3.648248 2.423032 3.819138 0.000000 4.943015 9.328061 6.011525 9.571618 3.805667 2.427775 4.379834 1.403213 6.351614 2.526092 7.627610 1.395254 5.164531 2.796774 4.719002 0.000000 10.482330 4.896144 11.086423 4.812681 3.808966 4.760785 2.426941 7.080350 1.402337 8.448015 2.522529 4.853474 1.396627 5.961199 2.795461 6.097921 0.000000 4.896217 10.482468 4.812290 11.086204 3.808966 2.426942 4.760846 1.402337 7.080456 2.522531 8.448134 2.795462 5.961160 1.396628 4.853691 2.422431 7.012722 0.000000 9.328211 4.943060 9.572314 6.011845 3.805663 4.379889 2.427776 6.351741 1.403210 7.627756 2.526090 4.718944 2.796774 5.164727 1.395254 5.723942 2.422429 6.098134 0.000000 1.822185 11.014379 2.935338 11.838075 6.509020 5.046548 6.989222 2.483461 8.565666 1.522873 9.644812 4.582927 8.031280 4.490067 6.741415 3.379603 8.756820 3.251330 7.589907 0.000000 11.014296 1.822190 11.838766 2.935332 6.509016 6.989194 5.046549 8.565624 2.483465 9.644765 1.522878 6.741221 4.490029 8.031379 4.582967 7.589721 3.251279 8.756902 3.379658 9.496074 0.000000 1.806912 13.514086 1.197076 14.543613 9.000093 7.557119 9.592735 4.981094 11.181381 3.739212 12.216066 7.304313 10.736502 6.674744 9.234528 6.108938 11.474538 5.339159 10.081881 2.844554 12.096898 0.000000 13.513491 1.806914 14.543997 1.197077 9.000206 9.592666 7.557270 11.181055 4.981368 12.215636 3.739605 9.234150 6.674897 10.736560 7.304501 10.081385 5.339372 11.474463 6.109179 12.096491 2.844556 14.714897 0.000000 2.714953 14.785084 2.414700 15.817461 10.450727 8.993143 11.053407 6.346153 12.604333 4.999123 13.603472 8.680447 12.173616 8.118364 10.701023 7.429317 12.900475 6.762895 11.519892 4.189719 13.416582 1.483051 15.977315 0.000000 14.784514 2.714955 15.817962 2.414702 10.450838 11.053349 8.993286 12.604031 6.346395 13.603067 4.999452 10.700657 8.118497 12.173698 8.680633 11.519413 6.763074 12.900431 7.429549 13.416209 4.189723 15.977401 1.483050 17.210219 0.000000 8.740319 8.854364 8.597011 9.186189 1.112256 2.168951 2.142317 4.830528 4.785451 6.310565 6.263749 3.446155 3.212142 2.621482 2.836676 4.596010 4.405797 4.015718 4.139871 6.958296 7.134352 9.247511 9.646816 10.707133 11.063378 0.000000 8.854370 8.740313 9.185851 8.597220 1.112255 2.142314 2.168949 4.785444 4.830526 6.263741 6.310563 2.836749 2.621488 3.212069 3.446149 4.139917 4.015721 4.405741 4.596006 7.134351 6.958310 9.646591 9.247641 11.063154 10.707251 1.760556 0.000000 2.883827 11.482590 4.541596 11.824231 6.297556 4.820868 6.990818 2.161404 8.864079 1.110730 10.049094 4.034881 7.822170 4.562257 7.170211 2.658286 8.714476 3.403674 8.132695 2.180792 9.850559 4.229033 12.285778 5.289707 13.668645 6.912855 6.596403 0.000000 2.936067 12.281281 3.467433 12.811065 6.289269 4.812152 7.192761 2.156582 9.320573 1.111812 10.593086 4.522853 8.237075 4.062857 7.295438 3.357664 9.236031 2.703803 8.405568 2.178016 10.615340 3.500753 13.221715 4.681099 14.621999 6.635677 6.681257 1.762411 0.000000 12.281252 2.936001 12.811689 3.468423 6.289262 7.192744 4.812145 9.320556 2.156578 10.593069 1.111812 7.295269 4.062870 8.237189 4.522827 8.405417 2.703828 9.236132 3.357632 10.615373 2.178029 13.222096 3.501396 14.622355 4.681624 6.681273 6.635666 10.903013 11.447728 0.000000 11.482627 2.883819 11.825088 4.542213 6.297550 6.990823 4.820864 8.864114 2.161400 10.049140 1.110731 7.170053 4.562264 7.822337 4.034862 8.132571 3.403686 8.714642 2.658259 9.850653 2.180797 12.286338 4.229497 13.669188 5.290137 6.596400 6.912845 10.476027 10.903079 1.762409 0.000000 7.014361 7.913609 8.031310 7.808335 2.722105 2.161851 2.912804 3.413693 4.778972 4.681665 6.084638 1.089419 3.260324 3.410162 3.674216 2.156976 4.214424 3.884855 4.540770 5.411072 6.116447 8.200288 8.444843 9.544718 9.918554 3.801017 2.804366 4.728139 5.461375 6.698171 6.780675 0.000000 10.171579 6.951274 10.807172 6.429438 2.737743 3.839580 2.164884 6.352738 3.410440 7.785432 4.674153 3.982013 1.088361 5.145770 3.412735 5.345205 2.152713 6.260985 3.885109 8.454540 5.265861 11.176144 7.175554 12.592224 8.612543 3.456732 2.365308 7.971675 8.430673 4.766658 5.509537 3.314735 0.000000 6.951356 10.171820 6.429186 10.807394 2.737741 2.164886 3.839703 3.410440 6.352950 4.674155 7.785666 3.412737 5.145849 1.088362 3.982259 3.885110 6.261119 2.152712 5.345472 5.265919 8.454738 7.175435 11.176397 8.612445 12.592507 2.365298 3.456619 5.509523 4.766632 8.430889 7.971954 4.313744 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7.372765 11.743867 4.756495 12.952480 3.514299 9.452596 6.392796 10.997097 7.180161 10.530630 5.024945 11.937776 5.995020 13.191309 2.842924 15.988587 0.000000 2.820798 16.288423 2.452222 17.134561 10.326856 8.863478 11.216215 6.208433 13.247519 4.885559 14.438239 8.646775 12.502910 7.864910 10.967536 7.421410 13.446566 6.493190 12.030807 4.259493 14.641861 1.517091 17.444512 0.000000 16.288005 2.820751 17.134713 2.452236 10.328244 11.216098 8.864685 13.245356 6.209086 14.435364 4.885702 10.965040 7.866813 12.503791 8.647128 12.027417 6.494975 13.446391 7.421403 14.641510 4.259603 17.444488 1.517095 18.891654 0.000000 8.810546 9.062576 8.103283 8.658743 1.108659 2.152678 2.162017 4.863240 4.853468 6.356335 6.351970 3.453541 3.170269 2.616317 2.956778 4.612238 4.399246 4.025716 4.245364 6.958176 7.242671 8.962262 9.394761 10.442574 10.857944 0.000000 9.062406 8.811389 8.655453 8.105741 1.108665 2.161988 2.152676 4.853321 4.863254 6.351808 6.356363 2.957585 2.616237 3.169387 3.453619 4.245877 4.025681 4.398518 4.612287 7.242633 6.958898 9.392585 8.964146 10.855610 10.444565 1.769097 0.000000 3.060862 12.013465 4.195736 12.526807 6.403217 4.902331 7.137013 2.174851 9.126785 1.105334 10.340459 4.091618 8.165823 4.620814 7.169417 2.691658 9.089518 3.444903 8.205004 2.179919 10.296306 4.050302 12.948263 5.249674 14.413673 6.982513 6.730587 0.000000 2.992294 12.985494 2.807602 13.384733 6.383888 4.888531 7.384739 2.167623 9.688730 1.105158 11.013305 4.573044 8.541521 4.120014 7.475132 3.385789 9.608984 2.744717 8.673482 2.165851 11.198953 3.071650 13.870024 4.358270 15.365286 6.704164 6.735849 1.784060 0.000000 12.988075 2.992669 13.387241 2.807805 6.383972 7.384628 4.888594 9.688488 2.167641 11.013121 1.105148 7.473220 4.119773 8.542920 4.573357 8.671752 2.744305 9.610159 3.386185 11.201239 2.165844 13.872681 3.072037 15.368104 4.358774 6.736675 6.703869 11.233507 11.850125 0.000000 12.018219 3.060368 12.531423 4.195530 6.403161 7.137503 4.902329 9.128154 2.174843 10.342230 1.105334 7.168855 4.620678 8.167737 4.091750 8.205049 3.444716 9.091740 2.691879 10.300460 2.179879 12.953161 4.049848 14.418907 5.249052 6.730253 6.982403 10.606466 11.235612 1.784070 0.000000 7.262274 7.944358 7.750544 7.946446 2.767683 2.176285 2.867768 3.452692 4.739048 4.741349 6.044599 1.096590 3.526018 3.427597 3.324321 2.176152 4.409379 3.911823 4.248530 5.516396 6.092522 8.126013 8.539803 9.575397 10.045784 3.819532 2.992404 4.784676 5.512895 6.776679 6.594020 0.000000 10.801226 7.005914 10.726879 5.891247 2.760059 4.030020 2.176900 6.708178 3.449581 8.187544 4.726269 4.374488 1.097398 5.272224 3.429098 5.768701 2.174079 6.478031 3.907824 8.954384 5.286594 11.370453 6.854307 12.858988 8.289071 3.357556 2.353987 8.417673 8.747173 4.832116 5.576876 3.818616 0.000000 7.004563 10.802068 5.888387 10.729826 2.760001 2.176924 4.031033 3.449581 6.710037 4.726231 8.189560 3.429108 5.272906 1.097401 4.376484 3.907837 6.479235 2.174065 5.770908 5.285555 8.955079 6.851948 11.372698 8.286549 12.861409 2.354159 3.356160 5.577077 4.832514 8.749737 8.420230 4.337440 5.480335 0.000000 7.948163 7.261039 7.949882 7.751430 2.767615 2.869198 2.176325 4.741848 3.452689 6.047646 4.741289 3.325474 3.427608 3.528571 1.096595 4.250490 3.911827 4.412461 2.176121 6.096238 5.515365 8.543468 8.126055 10.049484 9.575343 2.990921 3.819687 6.596062 6.780267 5.513321 4.784861 3.473085 4.337453 3.821036 0.000000 5.098685 9.698290 6.114532 10.094162 4.739646 3.450469 5.152072 2.177867 6.910545 2.772731 8.091066 2.174260 6.001998 3.907897 5.255298 1.097466 6.816957 3.430135 6.168716 3.622242 7.960225 6.198557 10.542070 7.540020 12.010071 5.581840 5.037048 2.462244 3.694457 8.958931 8.473038 2.499937 6.293945 5.005278 4.953543 0.000000 12.147707 4.724000 12.403079 3.463713 4.737504 5.878912 3.453772 8.382047 2.177309 9.793198 2.750081 5.971721 2.177669 7.170158 3.912598 7.295211 1.097358 8.306497 3.429909 10.314958 3.258721 12.941856 4.398368 14.445484 5.817564 5.266883 4.703524 9.953305 10.526305 2.576156 3.781734 5.195888 2.500085 7.424454 5.009176 7.622938 0.000000 4.722029 12.147356 3.460711 12.404022 4.737492 3.453787 5.879691 2.177295 8.383609 2.749985 9.794914 3.912600 7.170124 2.177680 5.974001 3.429897 8.306974 1.097359 7.297638 3.257016 10.314627 4.395730 12.942329 5.814949 14.446015 4.703626 5.265888 3.781984 2.576934 10.528345 9.956297 5.009173 7.423478 2.500107 5.199252 4.339489 9.286707 0.000000 9.702827 5.096959 10.098853 6.114644 4.739554 5.152768 3.450469 6.912405 2.177878 8.093347 2.772678 5.255129 3.907887 6.004124 2.174241 6.169304 3.430127 6.819517 1.097466 7.964317 3.620759 10.546904 6.197927 12.015147 7.539244 5.036223 5.581906 8.473706 8.961786 3.695073 2.462678 4.951921 5.005264 6.296529 2.499883 6.565889 4.339508 7.626179 0.000000 2.435289 11.246554 3.953266 12.230364 6.567715 5.139031 6.977483 2.840044 8.525099 2.211718 9.589875 4.515710 8.178733 4.786750 6.514259 3.371725 8.872554 3.727521 7.365064 1.102270 9.645447 3.757784 12.454764 5.082297 13.876177 7.004542 7.256516 2.532870 3.100442 10.581515 9.597182 5.210393 8.731957 5.628109 5.705563 3.348734 9.857501 3.963430 7.316630 0.000000 2.439616 12.214874 2.468926 13.032189 6.452132 5.032055 7.137394 2.765916 9.040961 2.193140 10.233961 4.876814 8.463125 4.206982 6.759458 3.884205 9.317020 3.000585 7.800292 1.102835 10.534426 2.749772 13.339436 4.236506 14.792795 6.626284 7.167750 3.099636 2.526599 11.152613 10.212770 5.812223 8.959058 4.791445 5.827032 4.293059 10.349767 2.752169 7.799299 1.802425 0.000000 11.246337 2.435268 12.229695 3.953499 6.566944 6.975782 5.138407 8.522458 2.839661 9.587044 2.211696 6.511306 4.787053 8.177536 4.514203 7.361736 3.728162 8.870872 3.370054 9.644828 1.102273 12.454398 3.757899 13.876043 5.082342 7.255390 7.004956 9.592674 10.578719 3.100438 2.533039 5.701906 5.628874 8.731481 5.208369 7.312497 3.964977 9.856163 3.346223 8.830318 9.829704 0.000000 12.213828 2.439668 13.030796 2.469265 6.452684 7.136391 5.032626 9.038104 2.766290 10.230573 2.193163 6.756446 4.208369 8.462734 4.876605 7.796508 3.002195 9.315684 3.883739 10.533349 1.102833 13.338195 2.750034 14.791576 4.236767 7.168797 6.627765 10.207514 11.149103 2.526339 3.099619 5.823006 4.793301 8.959822 5.811635 7.794207 2.754798 10.348875 4.291950 9.829387 10.733689 1.802438 0.000000 2.755903 16.391783 3.344139 17.354105 10.888837 9.396090 11.685242 6.651186 13.572916 5.236065 14.699281 9.034512 12.945526 8.508512 11.378417 7.742878 13.823288 7.121694 12.366614 4.504746 14.803131 2.188337 17.609226 1.101285 19.031934 11.086579 11.427844 5.417552 4.869004 15.667052 14.665781 9.892653 13.334911 9.022968 10.475210 7.715130 14.811603 6.561185 12.303208 5.157960 4.670640 13.980839 14.963946 0.000000 3.614747 16.792321 2.738522 17.687612 10.789433 9.375528 11.677557 6.868172 13.690323 5.661877 14.872230 9.284987 13.008198 8.290125 11.367489 8.134494 13.941943 6.976767 12.423612 4.906021 15.159791 2.150807 17.978025 1.104283 19.418692 10.805735 11.373828 6.153397 5.132907 15.793550 14.789943 10.249394 13.399021 8.595339 10.398388 8.343219 14.968112 6.197125 12.355942 5.705407 4.662471 14.405633 15.366735 1.802942 0.000000 3.498112 16.879680 2.821273 17.582614 10.571677 9.113324 11.565485 6.452819 13.740985 5.126939 14.986660 8.912709 12.816946 8.091619 11.444384 7.684945 13.834613 6.715072 12.572307 4.819104 15.187140 2.149071 17.956529 1.105637 19.422833 10.687936 11.003427 5.425802 4.413020 15.886671 15.033790 9.851269 13.085026 8.493024 10.570204 7.808277 14.805604 6.005092 12.640285 5.733138 4.857372 14.455336 15.267968 1.796471 1.780460 0.000000 16.391322 2.755685 17.354034 3.344240 10.889400 11.684537 9.396498 13.570516 6.651039 14.696300 5.235434 11.375769 8.509825 12.945637 9.033854 12.363211 7.122913 13.822536 7.741829 14.802554 4.504691 17.609103 2.188353 19.031945 1.101285 11.428859 11.088030 14.660613 15.664150 4.868665 5.415867 10.471598 9.025050 13.336283 9.891447 12.298406 6.563428 14.811434 7.713107 13.980712 14.964785 5.157979 4.671102 19.122519 19.545862 19.611108 0.000000 16.790162 3.613818 17.686380 2.739236 10.791603 11.677579 9.377399 13.687313 6.869200 14.868094 5.662168 11.364683 8.292966 13.009083 9.285656 12.419409 6.979385 13.941311 8.134646 15.158043 4.905712 17.976388 2.150808 19.416897 1.104290 11.377284 10.808783 14.783278 15.789436 5.133850 6.152838 10.394446 8.599104 13.401729 10.249516 12.349706 6.200878 14.968143 8.342335 14.404344 15.366698 5.704709 4.662449 19.544005 19.989952 19.908268 1.802891 0.000000 16.880935 3.499164 17.584486 2.820465 10.573222 11.565901 9.114745 13.739876 6.453937 14.985053 5.127793 11.442358 8.093224 12.818723 8.913828 12.569683 6.716575 13.835553 7.685894 15.188343 4.819805 17.958247 2.149065 19.424635 1.105628 11.006163 10.689495 15.029716 15.885159 4.414093 5.426274 10.566669 8.494818 13.088423 9.852255 12.635950 6.006826 14.807455 7.808938 14.457034 15.270868 5.733935 4.857668 19.612864 19.911947 19.956416 1.796535 1.780442 0.000000 0.4456272 0.0427738 0.0404263 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= 266 267 268 268 268 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 21321 NPrTT= 105706 LenC2= 14816 LenP2D= 44337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.78D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 266 267 267 267 267 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1759.20020717074 -1758.96025471695 0.239952453794 -1759.58062170896 -0.620366992014 -1759.69601464029 -0.115392931326 -1759.75780263978 -0.061787999491 -1759.76257011143 -0.004767471651 -1759.76315574807 -0.000585636642 -1759.76323114013 -0.000075392056 -1759.76323809877 -0.000006958645 -1759.76300637212 0.000231726648 -1759.76301101887 -0.000004646742 -1759.76300847892 0.000002539949 -1759.76301290850 -0.000004429579 -1759.76301308700 -0.000000178506 -1759.76301309188 -0.000000004879 -1759.76301309232 -0.000000000440 -1759.76301309242 -0.000000000097 -1759.76301309247 -0.000000000054 -1759.76301309 18 1.754177942064e+03 -8.445607633955e+03 2.776551672377e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.62549592e-04 -3.61827655e-01 4.90336893e-04 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 16 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004751213 -0.026186004 0.025800812 0.004817619 -0.026230679 -0.025733730 0.018423498 0.050857962 -0.071122438 -0.018568298 0.050986481 0.070991501 -0.000016038 0.015608574 -0.000024816 0.002334746 0.007856448 -0.003540834 -0.002358744 0.007862773 0.003508601 -0.009470319 -0.001878569 0.004467019 0.009483340 -0.001866366 -0.004448389 -0.004355982 0.011724877 0.008947204 0.004327457 0.011709796 -0.008986647 0.004844510 -0.001368009 0.003524041 0.000468561 0.001951018 0.003854911 -0.000474978 0.001936267 -0.003863710 -0.004838421 -0.001393467 -0.003520009 0.001810355 -0.002698259 0.003668256 0.004234566 -0.000001511 0.004619140 -0.004237379 -0.000027535 -0.004618435 -0.001803616 -0.002715195 -0.003656107 0.014003763 0.002371343 -0.010531267 -0.014009142 0.002361061 0.010526069 -0.011304955 -0.034808574 0.049973178 0.011405925 -0.034905354 -0.049881199 -0.025898385 -0.010535370 -0.006391008 0.025919447 -0.010460366 0.006427902 -0.003070303 -0.002967705 0.001164909 0.003074541 -0.002960043 -0.001153987 0.001910545 -0.002082980 -0.003106666 0.001917386 -0.003927444 -0.002576608 -0.001907236 -0.003928728 0.002590626 -0.001905362 -0.002077801 0.003112223 0.004021484 0.000066224 0.002668077 -0.001477955 0.004278752 0.003669752 0.001468514 0.004273621 -0.003682185 -0.004021356 0.000049766 -0.002668510 -0.001644659 -0.003427763 0.004356526 0.004739887 0.000078222 0.002390897 -0.004740005 0.000060637 -0.002390921 0.001650684 -0.003435488 -0.004350436 -0.002613040 0.001693989 0.001369830 -0.004068791 -0.001451638 0.004144310 0.002608056 0.001702209 -0.001379256 0.004075226 -0.001454092 -0.004140919 0.003190731 -0.000758177 0.001065606 0.001742101 0.001793509 -0.001309915 0.001772866 0.001654667 0.002571114 -0.003188266 -0.000767719 -0.001064464 -0.001745876 0.001792347 0.001305743 -0.001775486 0.001644291 -0.002575795 0.071122438 0.014410274 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1759.79100845679 -1759.79102923404 -0.000020777253 -1759.79128517465 -0.000255940614 -1759.79128797095 -0.000002796296 -1759.79128564884 0.000002322112 -1759.79128907293 -0.000003424097 -1759.79128925221 -0.000000179275 -1759.79128925662 -0.000000004410 -1759.79128925698 -0.000000000366 -1759.79128925705 -0.000000000064 -1759.79128925697 0.000000000075 -1759.79128926 11 1.752670514213e+03 -8.368200391016e+03 2.738791636486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.096822 -88.096821 -18.775271 -18.775262 -10.015121 -10.015118 -9.931325 -9.931320 -9.915660 -9.915658 -9.912742 -9.912729 -9.912704 -9.912696 -9.905571 -9.905567 -9.904610 -9.902772 -9.902760 -9.901778 -9.901766 -9.900881 -9.900864 -9.900311 -9.900294 -7.698273 -7.698272 -5.720554 -5.720553 -5.715788 -5.715788 -5.709452 -5.709451 -0.972978 -0.972969 -0.784844 -0.776903 -0.746363 -0.740822 -0.719974 -0.705379 -0.692851 -0.678840 -0.671318 -0.670723 -0.654605 -0.630286 -0.601084 -0.565508 -0.553919 -0.546664 -0.546311 -0.518471 -0.507363 -0.478082 -0.478067 -0.451690 -0.439385 -0.436124 -0.436026 -0.419394 -0.411244 -0.408821 -0.408626 -0.404409 -0.403879 -0.399468 -0.394860 -0.385906 -0.382612 -0.370093 -0.368910 -0.367770 -0.364692 -0.362248 -0.360446 -0.351959 -0.343312 -0.340469 -0.331015 -0.330001 -0.327205 -0.315709 -0.311336 -0.309554 -0.303338 -0.301906 -0.291080 -0.288431 -0.287620 -0.282326 -0.226481 -0.225769 -0.225698 -0.223851 -0.223711 -0.221908 -0.214691 -0.203684 -0.067983 -0.067950 -0.041326 -0.040234 -0.036208 -0.029973 0.000398 0.000413 0.027581 0.027770 0.085391 0.087384 0.092871 0.093335 0.098252 0.100715 0.106639 0.106643 0.107383 0.111945 0.124058 0.135610 0.136565 0.136650 0.139414 0.141571 0.151663 0.152674 0.153547 0.154009 0.158118 0.159487 0.160420 0.164831 0.165869 0.167767 0.171973 0.172611 0.184877 0.188633 0.190627 0.194668 0.199009 0.200389 0.213079 0.226442 0.236518 0.236730 0.243168 0.244690 0.248818 0.250336 0.251486 0.255751 0.261102 0.261124 0.265879 0.274759 0.279658 0.290248 0.299679 0.302065 0.314164 0.315169 0.322932 0.323356 0.327918 0.328565 0.340155 0.346437 0.346636 0.356948 0.357463 0.364394 0.366751 0.368271 0.376270 0.379810 0.388576 0.391191 0.393137 0.394527 0.403546 0.406432 0.407084 0.409007 0.424034 0.426968 0.428463 0.434526 0.435000 0.442306 0.453297 0.456565 0.459268 0.459330 0.475910 0.489969 0.490125 0.500621 0.502136 0.524588 0.527695 0.546192 0.552341 0.553267 0.556042 0.566181 0.575998 0.589505 0.599112 0.609126 0.617589 0.626418 0.629345 0.637058 0.637953 0.638666 0.646527 0.669449 0.678678 0.686821 0.689419 0.712751 0.716477 0.736639 0.744210 0.756679 0.766137 0.768424 0.771253 0.783753 0.807010 0.823610 0.826086 0.828082 0.864947 0.872369 0.882455 0.895202 0.898572 0.916981 0.926402 0.926764 0.963650 0.963783 0.996835 0.998917 1.001325 1.008492 1.013706 1.021753 1.044245 1.045868 1.047566 1.060194 1.069234 1.072486 1.075971 1.085710 1.093903 1.098618 1.135735 1.150975 1.151184 1.181562 1.195643 1.202545 1.210744 1.212411 1.224546 1.261411 1.262708 1.352544 1.384551 1.403667 1.419562 1.429420 1.482494 1.485794 1.611877 1.612087 5.122659 5.122731 5.135210 5.135302 5.207774 5.207799 7.416344 7.421217 22.316789 22.365142 22.368591 22.382475 22.521786 22.526161 22.569173 22.578350 22.582094 22.584409 22.599802 22.599824 22.636118 22.649650 22.676136 22.678252 22.697531 22.731315 22.735378 22.790804 22.794704 41.499632 41.499643 191.664955 191.670641 121.095958 121.095960 29.117163 29.117163 15.957839 15.957839 15.957308 15.957308 15.955186 15.955186 15.955050 15.954964 15.956200 15.956477 15.956665 15.956675 15.955742 15.954635 15.954734 15.954506 15.954544 15.954488 15.954561 15.954359 15.954381 18.392083 18.392081 17.453391 17.453392 17.460817 17.460818 17.470199 17.470200 2.664911 2.664910 1.459796 1.478039 1.620833 1.732236 1.707746 1.605923 1.461623 1.614134 1.598040 1.606229 1.683804 1.793596 1.697852 1.528150 1.489605 1.415278 1.407031 1.423024 1.335485 1.869303 1.872229 1.091210 1.113173 1.134826 1.191368 1.320936 1.364675 1.136577 1.118498 1.330467 1.336916 1.427808 1.563171 1.650683 1.557472 1.197939 1.193062 1.270324 1.176860 1.172179 1.282216 1.297206 1.492179 1.534509 1.571687 1.602196 1.407090 1.230251 1.354517 1.613135 1.103994 1.299570 1.438232 1.392513 1.611989 1.624511 1.805970 1.297929 1.871820 2.120132 2.231478 1.289597 1.423169 1.313570 2.091660 2.092857 1.312197 1.518020 1.482906 1.457845 2.021165 2.012395 2.370909 2.373800 1.396476 1.449613 1.151863 1.103563 1.210834 1.146005 1.086600 1.091093 1.261283 1.242905 1.222034 1.138373 1.105776 1.134881 1.171658 1.186259 1.208086 1.202580 1.245357 1.294976 1.229435 1.292473 1.177663 1.129604 1.139162 1.280461 1.216704 1.398853 1.144474 1.282836 1.298626 1.323275 1.252453 1.117466 1.122558 0.983559 1.093756 1.118526 1.220951 1.276967 1.143175 1.274880 1.205724 1.295411 1.498507 1.307879 1.461471 1.498402 1.562557 1.370110 1.914128 1.334900 1.433636 1.488075 1.665248 1.687591 1.585208 1.877233 1.868759 1.710490 1.581715 1.663284 1.638615 1.708085 1.621429 1.805855 1.760601 2.100164 1.966563 2.002443 2.010170 2.005132 2.035137 2.067081 2.173293 2.345209 2.079651 1.867231 2.053232 1.932700 2.114772 2.127626 1.690706 2.142963 1.901800 1.827281 2.266536 2.165602 2.047709 2.705304 3.094045 2.556177 2.063416 1.954932 2.140853 2.392933 2.041088 2.298409 2.497220 2.430567 2.517527 2.295272 2.459057 2.237512 3.338447 3.097396 2.568247 2.491723 2.550512 2.074061 2.320950 2.139144 2.055971 2.696690 2.702155 2.400612 2.288359 2.275862 2.430856 2.365179 2.222637 2.290100 2.464071 2.057210 2.758848 2.773962 2.753445 2.850481 2.895775 3.070670 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5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|48 H 1S|2S|49 H 1S|2S 0.74108 1.22729 0.97844 1.00748 1.08149 0.85494 1.79106 1.79881 1.80491 0.21198 0.21100 0.21023 0.60537 0.70069 0.77669 0.37686 0.64299 0.82308 0.74108 1.22729 0.97844 1.00748 1.08149 0.85492 1.79107 1.79879 1.80492 0.21198 0.21100 0.21023 0.60548 0.70052 0.77676 0.37722 0.64241 0.82334 1.13255 0.85915 0.97765 0.86534 1.26910 1.05802 1.03842 0.39443 0.24470 0.34808 1.13255 0.85915 0.97766 0.86534 1.26878 1.05827 1.03848 0.39415 0.24471 0.34835 1.17422 0.81410 0.71871 0.73087 0.86663 0.89365 0.93436 0.11216 0.17780 0.28555 1.17442 0.81399 0.75499 0.40668 0.89041 0.84806 0.83613 -0.11427 -0.06541 -0.04408 1.17442 0.81399 0.75499 0.40670 0.89045 0.84844 0.83573 -0.11432 -0.06684 -0.04263 1.17441 0.81398 0.75465 0.41175 0.88881 0.84769 0.83929 -0.14751 -0.03379 -0.02461 1.17441 0.81398 0.75465 0.41176 0.88885 0.84805 0.83890 -0.14759 -0.03493 -0.02334 1.17426 0.81416 0.72317 0.67771 0.89900 0.88740 0.88936 0.16289 0.13296 0.14293 1.17426 0.81416 0.72317 0.67774 0.89880 0.88776 0.88921 0.16261 0.13358 0.14261 1.17438 0.81399 0.75013 0.56009 0.92257 0.85289 0.83937 0.14959 0.12306 0.19095 1.17439 0.81401 0.74958 0.56827 0.90513 0.86263 0.84493 0.08606 0.22880 0.22320 1.17439 0.81401 0.74957 0.56833 0.90502 0.86227 0.84542 0.08608 0.22873 0.22322 1.17438 0.81399 0.75013 0.56008 0.92260 0.85325 0.83897 0.14915 0.12287 0.19160 1.17439 0.81402 0.75036 0.56401 0.90382 0.86136 0.84575 0.05791 0.23884 0.21455 1.17439 0.81401 0.74972 0.56707 0.92189 0.85095 0.83991 0.18066 0.11399 0.18107 1.17439 0.81401 0.74972 0.56709 0.92187 0.85059 0.84032 0.18106 0.11421 0.18034 1.17439 0.81402 0.75036 0.56400 0.90394 0.86171 0.84529 0.05780 0.23882 0.21452 1.17440 0.81416 0.72364 0.78745 0.80367 0.88776 0.93113 0.18508 0.19265 0.20069 1.17440 0.81416 0.72365 0.78743 0.80331 0.88820 0.93104 0.18471 0.19325 0.20044 1.17476 0.81400 0.79808 0.45427 0.89917 0.81682 0.71316 0.07499 0.07822 0.18029 1.17476 0.81400 0.79808 0.45427 0.89919 0.81696 0.71301 0.07483 0.07818 0.18048 1.17420 0.81433 0.72908 0.70301 0.85460 0.93994 0.94136 0.11300 0.21435 0.22283 1.17420 0.81433 0.72908 0.70301 0.85453 0.94005 0.94132 0.11299 0.21444 0.22276 0.51035 0.26373 0.51035 0.26370 0.51276 0.26455 0.51063 0.24166 0.51064 0.24164 0.51276 0.26456 0.51517 0.24331 0.51647 0.25205 0.51647 0.25206 0.51517 0.24333 0.51635 0.25282 0.51454 0.23532 0.51454 0.23528 0.51635 0.25282 0.50987 0.21413 0.50578 0.19027 0.50987 0.21410 0.50578 0.19032 0.50738 0.24983 0.50179 0.24439 0.50092 0.24685 0.50738 0.24983 0.50179 0.24439 0.50092 0.24685 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 S S O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.155590 0.155568 -0.187448 -0.187431 -0.708044 0.499072 0.499071 0.475323 0.475273 -0.503849 -0.503889 -0.377023 -0.457007 -0.457043 -0.377010 -0.425019 -0.393666 -0.393582 -0.424853 -0.700640 -0.700591 -0.003767 -0.003762 -0.706709 -0.706713 0.225911 0.225945 0.222684 0.247706 0.247715 0.222682 0.241524 0.231479 0.231469 0.241497 0.230832 0.250139 0.250187 0.230832 0.276004 0.303944 0.276026 0.303900 0.242788 0.253822 0.252228 0.242786 0.253825 0.252225 0.00000 5.32831914e-04 -5.69456641e-01 6.62454647e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0014 -1.4474 0.0017 1.4474 -128.3167 -162.4863 -164.4494 0.0319 -1.0522 -0.0127 23.4341 -10.7355 -12.6986 0.0319 -1.0522 -0.0127 0.1401 173.1033 -0.1096 -0.4840 -107.2687 0.4290 -0.0278 37.0063 -0.1555 -22.4299 -23033.2559 -2737.0881 -1026.5738 -9.3865 -774.8009 -17.8035 1.1257 -1290.9364 0.5573 -5493.6685 -5191.4549 -606.3895 -0.0147 -362.5748 -6.6433 0 -1759.7912893 3.903E-9 9.782E-6 17.4226872,-7.9816017,-9.4410855,0.0237025,-0.7822921,-0.0094611 C01 [X(C21H24O2S2)] 0.0005328 -0.5694566 0.0006625 @ 0.000022625 -0.000024718 0.000009085 -0.000024636 -0.000027731 -0.000012068 -0.000008354 -0.000026189 0.000005892 0.000011151 -0.000032973 -0.000004237 -0.000000250 -0.000004469 0.000000603 -0.000002909 0.000007555 -0.000003223 0.000001778 0.000005350 -0.000000281 0.000001001 0.000000410 -0.000004289 -0.000000440 0.000000923 0.000002716 -0.000001239 0.000000312 -0.000002944 0.000000381 0.000000342 0.000004685 -0.000001617 -0.000005471 0.000001978 -0.000003324 0.000000235 -0.000001079 0.000003911 0.000001451 0.000003439 0.000001572 -0.000003678 -0.000001248 -0.000000390 0.000004441 0.000004248 0.000001609 -0.000000915 0.000001657 -0.000000212 -0.000001336 -0.000002740 0.000000863 0.000002088 -0.000001130 -0.000010203 0.000002799 0.000005752 0.000011932 0.000001474 -0.000005117 -0.000015832 0.000051750 -0.000026250 0.000012984 0.000061698 0.000018581 -0.000001062 0.000008764 0.000001048 0.000000299 0.000006171 0.000001426 0.000001815 -0.000000617 -0.000000895 -0.000002128 -0.000000201 0.000001111 0.000001362 0.000000364 -0.000002826 0.000001154 -0.000002845 -0.000002635 -0.000000449 -0.000002842 0.000001575 -0.000001098 0.000001290 0.000001703 0.000001355 0.000000075 -0.000001552 0.000000234 -0.000000410 0.000002429 0.000000020 -0.000000952 -0.000003069 -0.000001273 0.000000340 0.000001238 -0.000000339 -0.000000911 -0.000002863 -0.000001111 0.000000539 0.000002388 0.000000757 0.000000350 -0.000001933 0.000000456 -0.000000316 0.000002062 0.000001296 -0.000002316 -0.000004273 0.000004395 -0.000000698 -0.000001604 0.000000261 -0.000002083 0.000005806 -0.000005743 0.000000099 0.000003698 0.000000958 -0.000003769 -0.000007546 0.000001056 -0.000007268 -0.000005146 0.000004355 0.000001190 -0.000002419 -0.000001873 -0.000001722 0.000007685 -0.000000322 -0.000004728 0.000008506 -0.000004777 -0.000000853 0.000002057 348.3534999999997 AuxInfo=1/0/N:24,25,16,18,17,19,12,14,13,15,10,11,20,21,5,22,23,8,9,6,7,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:49SSO1O1CC3C3C3C3CCC3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;;s8;s9;s6;s7;s6;s7;s8s12;s9s13;s8s14;s9s15;s1s10;s2s11;s1s3;s2s4;s22;s23;s5;s5;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000242814 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H24O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.3534999999997 0 1 AuxInfo=1/0/N:24,25,16,18,17,19,12,14,13,15,10,11,20,21,5,22,23,8,9,6,7,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:49SSO1O1CC3C3C3C3CCC3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;;s8;s9;s6;s7;s6;s7;s8s12;s9s13;s8s14;s9s15;s1s10;s2s11;s1s3;s2s4;s22;s23;s5;s5;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19171.inp" -scrdir="/scratch/" chk=000242814-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 000242814 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 32 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000104 0.000037 0.080852 0.024685 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.703876e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2116.9470112069 314 720 314 99 99 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.3534999999997 AuxInfo=1/0/N:24,25,16,18,17,19,12,14,13,15,10,11,20,21,5,22,23,8,9,6,7,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:49SSO1O1CC3C3C3C3CCC3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;;s8;s9;s6;s7;s6;s7;s8s12;s9s13;s8s14;s9s15;s1s10;s2s11;s1s3;s2s4;s22;s23;s5;s5;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.665479 0.000000 2.745536 14.612691 0.000000 14.612536 2.745538 15.275734 0.000000 8.481452 8.481455 8.092557 8.094601 0.000000 6.978054 9.135390 6.697347 9.060368 1.528243 0.000000 9.136440 6.978104 9.059971 6.699192 1.528206 2.585430 0.000000 4.237353 10.902579 4.334928 11.248034 4.397197 2.869605 5.262617 0.000000 10.904903 4.237373 11.249773 4.336066 4.397179 5.262541 2.869619 7.527781 0.000000 2.866934 12.007985 3.394925 12.520907 5.920601 4.392843 6.745372 1.523505 8.866630 0.000000 12.010677 2.866923 12.523343 3.395259 5.920573 6.745235 4.392848 8.866519 1.523496 10.135219 0.000000 6.467433 8.794039 6.728638 8.871971 2.566883 1.418531 3.113164 2.463074 5.351838 3.865355 6.727735 0.000000 10.359773 6.306211 10.382476 5.572801 2.561002 3.764364 1.417465 6.422313 2.460640 7.894245 3.855265 4.081525 0.000000 6.305355 10.359537 5.570421 10.383858 2.560982 1.417481 3.765001 2.460635 6.423396 3.855236 7.895373 2.432362 5.026316 0.000000 8.796835 6.466682 8.874084 6.729783 2.566806 3.113858 1.418546 5.353238 2.463081 6.729328 3.865323 3.486899 2.432354 4.083249 0.000000 5.167840 9.734604 5.696218 10.028526 3.865817 2.461145 4.474687 1.418506 6.549377 2.566592 7.845719 1.411271 5.474847 2.810463 4.634957 0.000000 11.171100 4.964600 11.389098 4.268300 3.864252 4.951760 2.463719 7.451046 1.418270 8.867529 2.553118 5.098301 1.412030 6.213463 2.815258 6.421791 0.000000 4.963561 11.170197 4.266070 11.389359 3.864231 2.463712 4.952283 1.418282 7.452014 2.553093 8.868540 2.815259 6.213096 1.412012 5.100206 2.433627 7.340178 0.000000 9.737927 5.166905 10.031523 5.696948 3.865744 4.475113 2.461146 6.550486 1.418519 7.847088 2.566561 4.634389 2.810453 5.476526 1.411256 5.721268 2.433619 6.423647 0.000000 1.893994 12.066334 2.931612 12.888764 6.614004 5.125967 7.250019 2.523757 9.090179 1.546488 10.254880 4.672454 8.492704 4.519175 6.931686 3.469585 9.324523 3.260833 7.927471 0.000000 12.066600 1.894000 12.888752 2.931854 6.613927 7.248982 5.125957 9.088102 2.523756 10.252557 1.546494 6.929021 4.519852 8.492443 4.671779 7.924435 3.261752 9.323695 3.468715 10.398097 0.000000 1.859103 14.864160 1.252007 15.660803 8.833182 7.371590 9.702680 4.755791 11.745919 3.514112 12.955155 7.179757 10.996295 6.390964 9.455041 5.994948 11.937963 5.023154 10.533877 2.842771 13.191503 0.000000 14.863937 1.859085 15.660879 1.252009 8.834482 9.702527 7.372764 11.743866 4.756494 12.952479 3.514298 9.452595 6.392796 10.997097 7.180161 10.530629 5.024944 11.937775 5.995020 13.191309 2.842923 15.988586 0.000000 2.820797 16.288423 2.452222 17.134560 10.326856 8.863477 11.216215 6.208433 13.247519 4.885559 14.438238 8.646776 12.502910 7.864910 10.967536 7.421411 13.446566 6.493190 12.030806 4.259492 14.641861 1.517091 17.444511 0.000000 16.288005 2.820751 17.134713 2.452236 10.328244 11.216098 8.864684 13.245355 6.209085 14.435364 4.885702 10.965040 7.866813 12.503791 8.647127 12.027417 6.494975 13.446391 7.421402 14.641510 4.259603 17.444488 1.517096 18.891654 0.000000 8.810546 9.062577 8.103283 8.658743 1.108660 2.152678 2.162018 4.863240 4.853469 6.356335 6.351970 3.453542 3.170270 2.616317 2.956778 4.612239 4.399247 4.025716 4.245364 6.958176 7.242671 8.962261 9.394761 10.442573 10.857944 0.000000 9.062405 8.811389 8.655453 8.105741 1.108664 2.161987 2.152676 4.853321 4.863255 6.351806 6.356363 2.957585 2.616237 3.169387 3.453619 4.245876 4.025682 4.398518 4.612287 7.242633 6.958898 9.392584 8.964145 10.855609 10.444565 1.769098 0.000000 3.060862 12.013466 4.195735 12.526807 6.403218 4.902331 7.137013 2.174852 9.126786 1.105334 10.340460 4.091618 8.165823 4.620813 7.169417 2.691658 9.089518 3.444903 8.205004 2.179919 10.296307 4.050301 12.948262 5.249673 14.413674 6.982513 6.730587 0.000000 2.992294 12.985495 2.807602 13.384734 6.383888 4.888532 7.384740 2.167624 9.688731 1.105158 11.013305 4.573045 8.541521 4.120014 7.475132 3.385790 9.608985 2.744718 8.673482 2.165851 11.198953 3.071650 13.870024 4.358270 15.365287 6.704164 6.735849 1.784060 0.000000 12.988075 2.992670 13.387240 2.807806 6.383971 7.384628 4.888593 9.688487 2.167640 11.013120 1.105148 7.473219 4.119772 8.542920 4.573356 8.671752 2.744304 9.610158 3.386185 11.201239 2.165843 13.872681 3.072037 15.368103 4.358774 6.736675 6.703869 11.233507 11.850125 0.000000 12.018219 3.060368 12.531423 4.195530 6.403161 7.137503 4.902328 9.128153 2.174843 10.342229 1.105334 7.168854 4.620677 8.167737 4.091750 8.205049 3.444716 9.091740 2.691879 10.300460 2.179878 12.953161 4.049847 14.418906 5.249051 6.730253 6.982403 10.606467 11.235613 1.784069 0.000000 7.262274 7.944359 7.750544 7.946446 2.767683 2.176285 2.867768 3.452691 4.739049 4.741349 6.044600 1.096589 3.526018 3.427597 3.324321 2.176152 4.409379 3.911823 4.248531 5.516396 6.092523 8.126013 8.539803 9.575397 10.045784 3.819532 2.992403 4.784676 5.512895 6.776680 6.594021 0.000000 10.801225 7.005914 10.726878 5.891247 2.760058 4.030020 2.176900 6.708178 3.449581 8.187543 4.726269 4.374487 1.097399 5.272224 3.429098 5.768700 2.174080 6.478031 3.907824 8.954384 5.286594 11.370453 6.854307 12.858988 8.289071 3.357556 2.353987 8.417673 8.747173 4.832116 5.576876 3.818616 0.000000 7.004563 10.802068 5.888388 10.729826 2.760002 2.176924 4.031033 3.449581 6.710037 4.726231 8.189560 3.429109 5.272906 1.097402 4.376484 3.907837 6.479236 2.174065 5.770908 5.285555 8.955079 6.851948 11.372697 8.286549 12.861409 2.354159 3.356159 5.577078 4.832514 8.749736 8.420230 4.337440 5.480334 0.000000 7.948163 7.261039 7.949882 7.751430 2.767616 2.869198 2.176325 4.741848 3.452689 6.047646 4.741288 3.325474 3.427608 3.528571 1.096595 4.250491 3.911827 4.412461 2.176121 6.096239 5.515364 8.543468 8.126055 10.049484 9.575342 2.990922 3.819687 6.596063 6.780268 5.513320 4.784861 3.473086 4.337453 3.821036 0.000000 5.098686 9.698289 6.114531 10.094161 4.739645 3.450468 5.152072 2.177866 6.910545 2.772730 8.091066 2.174259 6.001997 3.907896 5.255297 1.097465 6.816956 3.430134 6.168716 3.622242 7.960225 6.198557 10.542069 7.540020 12.010071 5.581840 5.037047 2.462245 3.694457 8.958930 8.473038 2.499936 6.293944 5.005277 4.953543 0.000000 12.147707 4.724000 12.403079 3.463712 4.737503 5.878912 3.453772 8.382046 2.177309 9.793198 2.750082 5.971721 2.177669 7.170158 3.912598 7.295210 1.097358 8.306496 3.429909 10.314958 3.258721 12.941856 4.398368 14.445484 5.817564 5.266883 4.703524 9.953305 10.526306 2.576156 3.781734 5.195888 2.500085 7.424454 5.009176 7.622937 0.000000 4.722029 12.147356 3.460711 12.404021 4.737493 3.453787 5.879692 2.177295 8.383610 2.749985 9.794914 3.912601 7.170124 2.177680 5.974001 3.429897 8.306975 1.097359 7.297638 3.257015 10.314627 4.395730 12.942329 5.814949 14.446015 4.703626 5.265887 3.781983 2.576934 10.528345 9.956297 5.009173 7.423478 2.500108 5.199253 4.339488 9.286707 0.000000 9.702827 5.096960 10.098853 6.114644 4.739553 5.152767 3.450468 6.912404 2.177877 8.093346 2.772679 5.255128 3.907886 6.004123 2.174240 6.169303 3.430127 6.819516 1.097465 7.964317 3.620759 10.546904 6.197927 12.015146 7.539245 5.036223 5.581906 8.473706 8.961785 3.695072 2.462679 4.951921 5.005264 6.296528 2.499882 6.565888 4.339508 7.626178 0.000000 2.435290 11.246554 3.953266 12.230363 6.567714 5.139030 6.977482 2.840043 8.525098 2.211719 9.589875 4.515710 8.178733 4.786749 6.514258 3.371725 8.872554 3.727521 7.365063 1.102271 9.645447 3.757784 12.454763 5.082297 13.876177 7.004542 7.256515 2.532870 3.100442 10.581514 9.597182 5.210393 8.731956 5.628109 5.705563 3.348733 9.857500 3.963429 7.316629 0.000000 2.439616 12.214875 2.468926 13.032189 6.452132 5.032055 7.137394 2.765916 9.040961 2.193140 10.233962 4.876814 8.463125 4.206981 6.759458 3.884205 9.317021 3.000585 7.800292 1.102835 10.534427 2.749772 13.339436 4.236506 14.792795 6.626284 7.167750 3.099636 2.526599 11.152613 10.212770 5.812223 8.959058 4.791445 5.827033 4.293059 10.349767 2.752169 7.799299 1.802426 0.000000 11.246338 2.435268 12.229695 3.953499 6.566944 6.975783 5.138407 8.522458 2.839661 9.587044 2.211696 6.511305 4.787052 8.177537 4.514203 7.361736 3.728162 8.870872 3.370054 9.644829 1.102273 12.454399 3.757899 13.876043 5.082342 7.255391 7.004956 9.592674 10.578719 3.100438 2.533039 5.701907 5.628874 8.731481 5.208369 7.312496 3.964977 9.856164 3.346224 8.830318 9.829704 0.000000 12.213828 2.439668 13.030796 2.469265 6.452684 7.136391 5.032626 9.038103 2.766290 10.230572 2.193163 6.756445 4.208369 8.462734 4.876605 7.796507 3.002195 9.315683 3.883738 10.533349 1.102833 13.338194 2.750034 14.791575 4.236767 7.168797 6.627765 10.207514 11.149103 2.526340 3.099618 5.823006 4.793301 8.959822 5.811635 7.794206 2.754798 10.348874 4.291949 9.829386 10.733689 1.802437 0.000000 2.755902 16.391782 3.344138 17.354105 10.888837 9.396090 11.685242 6.651186 13.572916 5.236065 14.699281 9.034512 12.945525 8.508511 11.378416 7.742878 13.823288 7.121694 12.366614 4.504746 14.803131 2.188337 17.609226 1.101285 19.031934 11.086579 11.427843 5.417552 4.869003 15.667052 14.665781 9.892652 13.334910 9.022968 10.475210 7.715130 14.811602 6.561185 12.303207 5.157960 4.670640 13.980839 14.963945 0.000000 3.614747 16.792321 2.738522 17.687612 10.789433 9.375528 11.677557 6.868172 13.690323 5.661878 14.872231 9.284988 13.008198 8.290125 11.367489 8.134495 13.941944 6.976767 12.423612 4.906021 15.159791 2.150808 17.978025 1.104283 19.418692 10.805735 11.373827 6.153397 5.132906 15.793550 14.789943 10.249394 13.399021 8.595339 10.398388 8.343219 14.968112 6.197124 12.355942 5.705408 4.662471 14.405634 15.366735 1.802943 0.000000 3.498111 16.879680 2.821273 17.582613 10.571677 9.113324 11.565485 6.452819 13.740986 5.126939 14.986660 8.912709 12.816946 8.091618 11.444384 7.684945 13.834614 6.715072 12.572307 4.819103 15.187140 2.149071 17.956529 1.105637 19.422833 10.687937 11.003427 5.425802 4.413019 15.886671 15.033790 9.851268 13.085026 8.493024 10.570204 7.808277 14.805604 6.005092 12.640284 5.733139 4.857372 14.455336 15.267968 1.796471 1.780460 0.000000 16.391322 2.755685 17.354034 3.344241 10.889400 11.684536 9.396498 13.570515 6.651038 14.696299 5.235434 11.375768 8.509824 12.945637 9.033853 12.363210 7.122912 13.822535 7.741829 14.802554 4.504690 17.609102 2.188353 19.031944 1.101285 11.428859 11.088030 14.660613 15.664150 4.868665 5.415866 10.471598 9.025050 13.336283 9.891447 12.298406 6.563428 14.811434 7.713107 13.980711 14.964785 5.157978 4.671102 19.122518 19.545862 19.611107 0.000000 16.790162 3.613817 17.686379 2.739236 10.791602 11.677578 9.377399 13.687312 6.869200 14.868093 5.662167 11.364682 8.292966 13.009083 9.285655 12.419408 6.979385 13.941310 8.134646 15.158043 4.905711 17.976387 2.150808 19.416896 1.104290 11.377284 10.808783 14.783278 15.789436 5.133851 6.152837 10.394447 8.599104 13.401729 10.249515 12.349705 6.200878 14.968143 8.342335 14.404343 15.366698 5.704708 4.662449 19.544004 19.989952 19.908268 1.802891 0.000000 16.880935 3.499164 17.584486 2.820465 10.573222 11.565901 9.114744 13.739875 6.453937 14.985052 5.127793 11.442358 8.093224 12.818723 8.913828 12.569683 6.716574 13.835553 7.685894 15.188343 4.819805 17.958246 2.149065 19.424635 1.105628 11.006163 10.689495 15.029717 15.885159 4.414093 5.426274 10.566670 8.494818 13.088423 9.852255 12.635949 6.006826 14.807455 7.808938 14.457034 15.270868 5.733935 4.857668 19.612863 19.911947 19.956416 1.796536 1.780441 0.000000 C21H24O2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.3534999999997 AuxInfo=1/0/N:24,25,16,18,17,19,12,14,13,15,10,11,20,21,5,22,23,8,9,6,7,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:49SSO1O1CC3C3C3C3CCC3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;;s8;s9;s6;s7;s6;s7;s8s12;s9s13;s8s14;s9s15;s1s10;s2s11;s1s3;s2s4;s22;s23;s5;s5;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4456273 0.0427738 0.0404263 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= 21321 NPrTT= 105706 LenC2= 14816 LenP2D= 44337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.78D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 267 267 267 267 267 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1759.22317745388 -1758.68642593225 0.536751521626 -1759.56810260377 -0.881676671523 -1759.74526983057 -0.177167226796 -1759.78482996790 -0.039560137326 -1759.79065541626 -0.005825448366 -1759.79112656128 -0.000471145016 -1759.79123110276 -0.000104541478 -1759.79124921563 -0.000018112871 -1759.79119119600 0.000058019627 -1759.79118871767 0.000002478333 -1759.79119337180 -0.000004654129 -1759.79119608866 -0.000002716863 -1759.79119682723 -0.000000738566 -1759.79119684565 -0.000000018424 -1759.79119684618 -0.000000000535 -1759.79119684639 -0.000000000210 -1759.79119684642 -0.000000000027 -1759.79119685 18 1.752670938968e+03 -8.368201458403e+03 2.738792311382e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318724 IEndB= 318724 NGot= 939524096 MDV= 939320923 LenX= 939320923 LenY= 939221886 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523288 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 570000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 5.91D+02 1.09D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 3.34D+02 3.41D+00. 147 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 1.24D+00 1.00D-01. 147 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 5.80D-04 1.67D-03. 92 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 4.85D-08 1.70D-05. 12 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 4.48D-12 1.58D-07. 3 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 2.57D-15 3.96D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 695 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 418.241 0.051 237.074 20.435 -0.039 181.005 606.340 0.145 509.394 59.692 -0.199 353.714 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5751.900S 2018-01-16T16:29:51.000+01:00 -88.09683 -88.09683 -18.77528 -18.77527 -10.01512 -10.01512 -9.93132 -9.93132 -9.91566 -9.91566 -9.91272 -9.91271 -9.91269 -9.91268 -9.90556 -9.90556 -9.90461 -9.90275 -9.90274 -9.90177 -9.90176 -9.90087 -9.90085 -9.90030 -9.90028 -7.69828 -7.69828 -5.72056 -5.72056 -5.71580 -5.71580 -5.70946 -5.70946 -0.97298 -0.97297 -0.78483 -0.77689 -0.74636 -0.74082 -0.71997 -0.70538 -0.69285 -0.67884 -0.67131 -0.67072 -0.65460 -0.63028 -0.60108 -0.56551 -0.55392 -0.54665 -0.54630 -0.51846 -0.50735 -0.47809 -0.47807 -0.45167 -0.43937 -0.43612 -0.43602 -0.41939 -0.41124 -0.40882 -0.40863 -0.40440 -0.40388 -0.39947 -0.39486 -0.38591 -0.38261 -0.37009 -0.36890 -0.36777 -0.36469 -0.36224 -0.36044 -0.35195 -0.34331 -0.34047 -0.33102 -0.33000 -0.32720 -0.31570 -0.31133 -0.30955 -0.30333 -0.30190 -0.29107 -0.28842 -0.28762 -0.28232 -0.22648 -0.22576 -0.22570 -0.22385 -0.22371 -0.22190 -0.21468 -0.20367 -0.06798 -0.06795 -0.04132 -0.04022 -0.03620 -0.02996 0.00040 0.00041 0.02758 0.02777 0.08540 0.08739 0.09288 0.09334 0.09825 0.10072 0.10664 0.10665 0.10738 0.11195 0.12406 0.13561 0.13657 0.13665 0.13941 0.14157 0.15165 0.15266 0.15353 0.15400 0.15812 0.15949 0.16042 0.16483 0.16587 0.16776 0.17198 0.17261 0.18488 0.18863 0.19063 0.19468 0.19901 0.20038 0.21307 0.22644 0.23655 0.23674 0.24317 0.24468 0.24880 0.25034 0.25148 0.25577 0.26109 0.26111 0.26588 0.27480 0.27969 0.29026 0.29969 0.30207 0.31417 0.31517 0.32294 0.32337 0.32795 0.32858 0.34017 0.34646 0.34668 0.35696 0.35747 0.36441 0.36677 0.36828 0.37628 0.37983 0.38858 0.39119 0.39314 0.39456 0.40359 0.40646 0.40710 0.40902 0.42406 0.42698 0.42848 0.43454 0.43503 0.44234 0.45332 0.45657 0.45930 0.45936 0.47593 0.48999 0.49013 0.50064 0.50214 0.52460 0.52772 0.54620 0.55234 0.55328 0.55604 0.56619 0.57600 0.58951 0.59913 0.60914 0.61760 0.62643 0.62936 0.63707 0.63797 0.63867 0.64655 0.66947 0.67869 0.68685 0.68943 0.71277 0.71650 0.73665 0.74421 0.75673 0.76615 0.76843 0.77127 0.78378 0.80704 0.82362 0.82608 0.82808 0.86495 0.87237 0.88247 0.89521 0.89859 0.91699 0.92641 0.92677 0.96364 0.96379 0.99685 0.99892 1.00132 1.00850 1.01371 1.02176 1.04425 1.04585 1.04758 1.06022 1.06925 1.07249 1.07598 1.08573 1.09391 1.09864 1.13576 1.15097 1.15118 1.18157 1.19565 1.20255 1.21074 1.21240 1.22455 1.26141 1.26271 1.35254 1.38456 1.40369 1.41957 1.42942 1.48252 1.48581 1.61187 1.61208 5.12267 5.12274 5.13520 5.13529 5.20777 5.20779 7.41633 7.42120 22.31680 22.36514 22.36859 22.38249 22.52179 22.52617 22.56918 22.57836 22.58211 22.58443 22.59980 22.59982 22.63613 22.64966 22.67615 22.67827 22.69754 22.73133 22.73539 22.79082 22.79472 41.49963 41.49964 191.66495 191.67063 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 S S O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.155605 0.155587 -0.187470 -0.187455 -0.708189 0.499046 0.499036 0.475486 0.475427 -0.504058 -0.504097 -0.377035 -0.457030 -0.457062 -0.377002 -0.425083 -0.393641 -0.393564 -0.424913 -0.700487 -0.700444 -0.003709 -0.003701 -0.706746 -0.706749 0.225959 0.225993 0.222699 0.247716 0.247724 0.222697 0.241548 0.231482 0.231473 0.241517 0.230826 0.250139 0.250188 0.230826 0.275964 0.303915 0.275988 0.303871 0.242791 0.253841 0.252232 0.242789 0.253843 0.252229 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S S O O C C C C C C C C C C C C C C C C C C C C C 0.155605 0.155587 -0.187470 -0.187455 -0.256237 0.499046 0.499036 0.475486 0.475427 -0.033643 -0.033676 -0.135487 -0.225548 -0.225589 -0.135486 -0.194258 -0.143502 -0.143375 -0.194088 -0.120607 -0.120585 -0.003709 -0.003701 0.042118 0.042111 0.00000 1.52725707e-04 -5.69932250e-01 8.20480191e-04 4.18241238e+02 5.14464347e-02 2.37074086e+02 2.04351580e+01 -3.90426603e-02 1.81004505e+02 -7.9628 -3.4034 -1.3748 -0.0017 -0.0007 0.0008 2.5410 7.9507 20.2294 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.4937 7.3113 20.2273 20.9764 24.2867 29.9368 31.4316 39.2302 40.2179 51.4796 62.0778 67.2398 70.5301 89.5313 101.7373 156.3772 174.8323 205.2676 211.1434 215.5590 231.2492 265.0462 280.6544 341.3683 341.8615 352.4288 358.9384 377.8178 384.8935 406.9880 408.0762 459.8802 461.7969 482.0481 501.7869 512.1664 513.0532 535.2204 578.6589 580.6192 597.5795 635.5274 637.3214 673.8884 683.2348 704.8722 729.1451 754.7741 756.1287 781.4812 794.2018 812.6637 828.5704 843.5805 854.2159 856.6611 865.9220 931.9841 961.5087 963.6041 964.4408 973.1762 977.5387 979.0184 988.1765 990.2468 1009.4301 1009.5243 1014.0894 1014.4365 1028.5181 1028.6351 1106.5823 1108.5416 1109.3704 1112.2082 1151.5230 1151.9547 1185.0099 1191.5225 1191.7754 1196.2238 1215.8694 1216.7572 1222.1187 1251.0290 1251.0910 1281.5242 1282.4699 1286.5730 1318.7799 1320.6264 1324.9013 1333.3243 1376.0601 1376.0863 1379.8766 1382.1197 1411.8370 1412.1020 1425.4155 1425.4946 1448.6152 1448.6439 1452.8238 1452.8373 1462.0045 1471.6763 1471.7510 1505.7236 1506.3915 1579.1342 1584.9004 1621.3279 1624.0863 1627.4343 1627.5197 2968.3247 2994.7250 2994.7439 3005.2038 3005.2654 3013.6031 3034.6145 3034.6459 3062.7662 3062.8328 3086.9695 3086.9884 3110.2432 3110.3550 3112.1078 3112.3999 3115.3032 3115.3320 3117.8068 3117.8124 3132.3979 3132.4187 3139.6182 3139.6905 5.8206 4.6096 5.3498 3.9469 3.7672 1.9200 1.4962 3.6234 2.6627 6.0382 3.2632 2.7758 3.3261 2.8963 3.7958 6.1364 4.5900 3.0710 2.7411 4.4228 4.4866 4.3758 2.6472 4.1321 3.7143 3.3277 2.8440 2.5874 5.5086 2.8450 2.8635 8.8078 9.0111 3.4664 3.3068 3.5724 3.5076 4.4117 3.9687 4.0636 4.4150 6.8161 6.6009 5.3674 4.0972 3.7753 3.1666 1.2094 1.2360 2.5119 3.3672 3.2132 2.4203 2.7392 1.2473 1.2602 2.1156 1.6680 1.5348 2.0256 1.8014 1.6142 1.3850 1.3859 1.7958 1.7536 1.5811 1.5709 2.9857 2.9448 4.3619 4.3815 1.4411 2.3060 2.2906 1.3870 1.1026 1.0991 1.2022 1.4114 1.1105 2.0811 2.6606 2.2381 2.1958 1.2335 1.2341 1.2388 1.1834 1.5768 1.2810 1.3352 1.2812 1.3449 1.1916 1.1909 4.9911 5.9888 2.5945 2.5696 1.0849 1.0848 1.0491 1.0490 1.0700 1.0701 1.1094 1.0992 1.0989 2.6546 2.5446 6.6145 6.5051 6.3755 6.3900 9.5633 9.5459 1.0596 1.0357 1.0357 1.0595 1.0595 1.1000 1.0572 1.0572 1.1032 1.1032 1.0970 1.0970 1.0875 1.0875 1.0878 1.0879 1.1069 1.1068 1.1016 1.1016 1.0962 1.0962 1.0970 1.0969 0.0000 0.0001 0.0013 0.0010 0.0013 0.0010 0.0009 0.0033 0.0025 0.0094 0.0074 0.0074 0.0097 0.0137 0.0231 0.0884 0.0827 0.0762 0.0720 0.1211 0.1414 0.1811 0.1229 0.2837 0.2558 0.2435 0.2159 0.2176 0.4808 0.2776 0.2809 1.0975 1.1322 0.4746 0.4906 0.5521 0.5440 0.7446 0.7830 0.8071 0.9289 1.6220 1.5797 1.4361 1.1269 1.1052 0.9919 0.4059 0.4163 0.9038 1.2513 1.2503 0.9790 1.1485 0.5362 0.5449 0.9346 0.8536 0.8360 1.1082 0.9872 0.9007 0.7798 0.7826 1.0332 1.0131 0.9492 0.9433 1.8091 1.7855 2.7187 2.7315 1.0397 1.6696 1.6609 1.0109 0.8614 0.8593 0.9946 1.1806 0.9293 1.7546 2.3175 1.9523 1.9322 1.1374 1.1381 1.1987 1.1468 1.5378 1.3126 1.3720 1.3251 1.4087 1.3294 1.3286 5.5992 6.7403 3.0470 3.0189 1.2987 1.2987 1.2971 1.2971 1.3307 1.3307 1.3971 1.4027 1.4024 3.5460 3.4021 9.7182 9.6273 9.8742 9.9304 14.9233 14.8977 5.5005 5.4727 5.4727 5.6376 5.6379 5.8860 5.7358 5.7359 6.0972 6.0975 6.1592 6.1593 6.1980 6.1987 6.2076 6.2089 6.3293 6.3290 6.3090 6.3090 6.3369 6.3373 6.3709 6.3706 0.0036 0.0203 0.0605 0.9753 0.0308 1.0200 3.4368 1.0980 0.4514 1.9915 0.0708 0.6912 0.5001 2.3273 0.3499 0.0025 4.0584 6.6914 0.4740 2.8908 3.3144 6.3775 6.1774 1.8259 0.3091 0.5740 0.2682 1.2628 0.4609 0.3495 0.0115 2.1940 1.0858 12.7558 14.0992 0.8180 5.3500 12.0530 9.0454 137.1523 9.0387 0.0622 0.1840 42.2903 26.2454 3.0511 5.5162 0.0595 4.5074 21.4724 2.9722 8.2807 24.6985 30.5015 0.0938 0.0491 16.4615 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