Gaussian 09 GINC-KIMIK2070 CBGUSER 000035724 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 412.3510999999997 0 1 AuxInfo=1/0/N:26,27,28,29,22,23,24,25,14,15,9,20,21,16,17,18,19,10,11,12,13,3,5,6,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,25)(23,24,26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,26.1,27.1/rA:45SSOOO1O1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s1s10;s2s11;s10;s11;s14;s15;s16;s17;s12s18;s13s19;s16;s17;s18;s19;s22;s23;s24s26;s25s27;s9;s9;s14;s15;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6717.inp" -scrdir="/scratch/" chk=000035724.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035724 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 32 32 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 2 2 3 4 9 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 3 5 6 12 4 7 8 13 44 45 10 11 30 31 12 14 13 15 20 21 16 32 17 33 18 22 19 23 20 24 21 25 34 35 26 36 27 37 28 38 29 39 28 40 29 41 42 43 1.6339 1.4543 1.4534 1.7502 1.6339 1.4544 1.4534 1.7502 0.9861 0.9861 1.4942 1.5143 1.092 1.0966 1.3917 1.3951 1.3814 1.3857 1.3951 1.3951 1.4044 1.0852 1.4044 1.0883 1.4152 1.4045 1.4153 1.4044 1.4043 1.4045 1.4043 1.4045 1.0876 1.0877 1.3952 1.0881 1.3952 1.088 1.3952 1.088 1.3951 1.0881 1.3916 1.0861 1.3916 1.0861 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 3 3 3 5 5 6 4 4 4 7 7 8 1 2 10 10 10 11 11 30 9 9 12 9 9 13 1 1 10 2 2 11 10 10 16 11 11 17 14 14 18 15 15 19 16 16 20 17 17 21 12 12 18 13 13 19 16 16 26 17 17 27 18 18 28 19 19 29 22 22 28 23 23 29 24 24 26 25 25 27 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 5 6 12 6 12 12 7 8 13 8 13 13 44 45 11 30 31 30 31 31 12 14 14 13 15 15 10 20 20 11 21 21 16 32 32 17 33 33 18 22 22 19 23 23 20 24 24 21 25 25 18 34 34 19 35 35 26 36 36 27 37 37 28 38 38 29 39 39 28 40 40 29 41 41 26 42 42 27 43 43 107.0689 108.1964 105.0842 120.8317 107.8347 106.7943 107.0703 108.201 105.0825 120.8312 107.8336 106.7913 115.4082 115.3989 113.8389 112.4641 108.4248 111.2096 105.0322 105.1739 121.3172 118.6244 120.0584 120.6022 117.8986 121.4992 121.1995 118.7724 120.028 121.9117 118.7748 119.3134 120.6769 123.1784 116.1447 119.9512 120.3824 119.666 119.2659 121.4534 119.2807 119.2617 121.4585 119.2798 119.2825 119.272 121.4455 119.2828 119.2691 121.4481 120.6884 120.7009 118.6104 120.6916 120.693 118.6152 120.673 120.6101 118.7169 120.6749 120.5536 118.7715 120.6778 120.5656 118.7566 120.6811 120.5624 118.7565 120.0501 119.9441 120.0059 120.049 119.9486 120.0024 120.0465 119.9444 120.0091 120.0462 119.9441 120.0098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 5 6 12 3 3 5 5 6 6 7 8 13 4 4 7 7 8 8 11 11 30 30 31 31 10 10 30 30 31 31 9 9 14 14 9 9 12 12 9 9 15 15 9 9 13 13 1 1 10 10 2 2 11 11 10 10 32 32 11 11 33 33 14 14 22 22 14 14 18 18 15 15 23 23 15 15 19 19 16 16 24 24 16 16 20 20 17 17 25 25 17 17 21 21 16 16 36 36 17 17 37 37 18 18 38 38 19 19 39 39 22 22 40 40 23 23 41 41 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 3 3 3 12 12 12 12 12 12 4 4 4 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 20 20 20 20 21 21 21 21 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 19 19 19 19 23 23 23 23 20 20 20 20 24 24 24 24 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29 44 44 44 10 20 10 20 10 20 45 45 45 11 21 11 21 11 21 12 14 12 14 12 14 13 15 13 15 13 15 1 20 1 20 16 32 16 32 2 21 2 21 17 33 17 33 18 34 18 34 19 35 19 35 18 22 18 22 19 23 19 23 20 24 20 24 26 36 26 36 21 25 21 25 27 37 27 37 12 34 12 34 28 38 28 38 13 35 13 35 29 39 29 39 28 40 28 40 29 41 29 41 26 42 26 42 27 43 27 43 24 42 24 42 25 43 25 43 -53.674 174.6217 60.8185 69.8943 -110.0028 -176.1483 3.9546 -44.8881 135.2148 -53.2921 175.0 61.199 69.8964 -109.9953 -176.1459 3.9624 -44.8891 135.2192 -179.9607 -0.0045 -52.3203 127.6359 63.5472 -116.4966 90.0408 -90.0002 -38.244 141.715 -151.5057 28.4532 0.0629 179.9588 -179.8926 0.0033 -179.9748 0.0849 -0.0181 -179.9583 0.0675 179.9586 -179.89 0.0011 -179.9719 0.242 -0.0133 -179.7994 179.9146 0.084 0.0162 -179.8145 179.9205 0.0613 0.026 -179.8332 0.0134 -179.9775 179.9577 -0.0332 -0.0014 -179.9751 179.7863 -0.1874 0.0058 179.9785 179.9969 -0.0304 179.995 -0.0053 0.0041 -179.9961 0.0277 179.9852 -179.998 -0.0406 179.9878 0.0016 0.0141 -179.9721 -0.0206 179.8135 -179.9927 -0.1586 0.035 -179.9831 -179.9929 -0.011 -0.0403 179.8218 -179.9968 -0.1347 0.04 -179.9717 179.9965 -0.0152 0.0183 -179.9962 -179.9815 0.0041 0.0138 -179.9916 -179.9997 -0.0051 -0.0129 179.9878 -179.9951 0.0056 -0.0123 179.9812 179.9992 -0.0074 -0.014 179.9854 -179.9995 -0.0002 -0.0149 179.9917 179.9905 -0.003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 270 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 45 45 45 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= 23005 NPrTT= 117058 LenC2= 19013 LenP2D= 57541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 2.72D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00593 0.00935 0.01194 0.01338 0.01442 0.01672 0.01799 0.01829 0.01980 0.01990 0.02000 0.02002 0.02004 0.02013 0.02074 0.02086 0.02087 0.02091 0.02092 0.02092 0.02093 0.02096 0.02102 0.02114 0.02159 0.02165 0.02168 0.02169 0.02169 0.02174 0.02182 0.02182 0.02657 0.03394 0.05688 0.07025 0.07723 0.09095 0.10345 0.10731 0.11056 0.12169 0.12827 0.13636 0.14905 0.15920 0.15981 0.15986 0.15998 0.16000 0.16000 0.16000 0.16001 0.16004 0.16005 0.16018 0.16067 0.17049 0.17767 0.17933 0.19374 0.20494 0.22000 0.22002 0.22430 0.22547 0.22834 0.23410 0.23666 0.23871 0.24125 0.24452 0.24640 0.24719 0.25006 0.25282 0.26562 0.29270 0.30460 0.31765 0.32402 0.33165 0.34285 0.35015 0.35035 0.35039 0.35043 0.35063 0.35085 0.35137 0.35262 0.35263 0.35264 0.35293 0.35412 0.36366 0.37865 0.38324 0.38663 0.41311 0.41410 0.41876 0.41918 0.42595 0.43502 0.44085 0.44586 0.44733 0.45109 0.45554 0.45685 0.45777 0.45787 0.45841 0.45926 0.46216 0.46676 0.46755 0.46975 0.48251 0.50455 0.53524 0.55191 0.83485 0.91895 0.93542 0.95575 1.34122 5.45516 RFO step: Lambda=-2.37258532D-06. 1 2 3 0.00216007 0.00000179 0.00000000 0.00000093 0.00000043 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 3.40404 3.03275 3.10742 3.61605 3.38959 3.03697 3.10190 3.57175 1.95926 1.97443 2.90541 2.88198 2.07781 2.09221 2.70948 2.65041 2.71129 2.65039 2.63095 2.62280 2.70183 2.07187 2.70805 2.07388 2.73370 2.70989 2.73498 2.70824 2.69761 2.70944 2.70258 2.70787 2.07043 2.07128 2.63872 2.07140 2.64005 2.07143 2.63730 2.07071 2.63877 2.07059 2.70820 2.06966 2.70632 2.06952 2.06917 2.06904 1.84079 1.89148 1.78518 2.05861 1.91095 1.95297 1.88389 1.88772 1.81711 2.07956 1.89734 1.88082 1.82034 1.88569 2.01757 1.92722 1.86306 1.93863 1.86996 1.83571 2.18651 2.08244 2.01072 2.17980 2.09390 2.00881 2.17989 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0.00000 0.00012 0.00000 -0.00002 0.00001 -0.00011 0.00000 0.00001 0.00001 0.00093 -0.00052 -0.00077 -0.00142 0.00030 0.00149 0.00083 -0.00034 -0.00006 0.00000 -0.00036 -0.00009 -0.00109 0.00161 -0.00074 0.00008 0.00024 0.00042 0.00010 -0.00005 0.00026 -0.00032 0.00007 -0.00011 0.00011 0.00002 0.00005 -0.00013 0.00010 -0.00086 0.00071 0.00014 -0.00014 -0.00001 0.00014 -0.00008 0.00015 -0.00007 0.00002 0.00003 -0.00005 0.00003 -0.00006 0.00003 0.00006 -0.00001 -0.00005 -0.00011 0.00003 0.00008 -0.00012 0.00008 0.00004 0.00000 0.00010 -0.00011 0.00006 0.00000 -0.00006 -0.00006 0.00012 -0.00006 0.00005 0.00001 -0.00005 -0.00005 0.00021 -0.00016 -0.00002 -0.00006 0.00008 0.00000 -0.00006 0.00005 -0.00002 -0.00004 0.00007 0.00005 -0.00011 0.00007 0.00196 0.00341 0.00232 -0.00013 -0.00041 0.00067 0.00039 0.00025 -0.00004 -0.00227 -0.00262 -0.00234 -0.00139 -0.00054 -0.00062 0.00022 -0.00093 -0.00009 -0.00104 -0.00106 -0.00100 -0.00102 -0.00089 -0.00091 -0.00169 -0.00126 -0.00155 -0.00112 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2.70944 2.70268 2.70771 2.07042 2.07129 2.63875 2.07141 2.64016 2.07142 2.63734 2.07071 2.63888 2.07059 2.70818 2.06966 2.70622 2.06953 2.06918 2.06905 1.84172 1.89096 1.78441 2.05719 1.91125 1.95445 1.88472 1.88738 1.81704 2.07957 1.89699 1.88073 1.81925 1.88731 2.01683 1.92730 1.86330 1.93904 1.87007 1.83566 2.18676 2.08211 2.01079 2.17969 2.09400 2.00882 2.17994 1.93181 2.17030 2.12194 1.98202 2.17916 2.15347 2.06419 2.06553 2.15053 2.06616 2.06639 2.07892 2.13108 2.07313 2.07938 2.12994 2.07385 2.06490 2.08927 2.12894 2.06676 2.08806 2.12830 2.08739 2.10227 2.09349 2.08146 2.09520 2.10646 2.10256 2.07988 2.10075 2.10266 2.08067 2.09986 2.09728 2.08032 2.10558 2.09811 2.08003 2.10504 2.10436 2.09592 2.08291 2.10394 2.09555 2.08369 2.09977 2.09752 2.08589 2.09974 2.09716 2.08628 -3.05654 1.00834 -1.05794 1.87998 -1.21236 -2.45623 0.73461 -0.14070 3.05015 2.48769 0.21551 -1.78133 1.09134 -2.03799 3.09684 -0.03248 -0.91022 2.24364 -2.35875 0.87740 -0.13961 3.09654 1.84695 -1.20009 1.50278 -1.68015 -0.71045 2.38981 -2.70665 0.39360 0.18017 -3.01724 -3.05256 0.03322 3.03919 -0.09900 -0.01712 3.12787 -0.00874 3.11915 -3.11079 0.01709 -3.12643 -0.00030 -0.02227 3.10385 3.07405 -0.05845 -0.01862 3.13207 3.12986 0.00035 0.00100 -3.12851 -0.01206 3.14094 3.12613 -0.00405 0.00992 -3.13804 -3.11620 0.01902 0.02734 -3.12777 -3.12529 0.00279 3.12803 -0.01395 -0.00218 3.13902 0.00931 3.13900 -3.12612 0.00357 -3.13950 0.00057 -0.00426 3.13580 -0.01280 3.11974 -3.14055 -0.00801 -0.00128 -3.14048 3.12628 -0.01292 -0.01440 3.11503 3.13938 -0.01438 -0.00032 -3.14007 3.12894 -0.01081 0.00006 3.14068 -3.14114 -0.00052 0.00169 3.14153 -3.13835 0.00148 -0.00087 -3.14033 3.13829 -0.00117 -0.00231 -3.14119 3.13741 -0.00146 0.00151 3.14098 -3.13912 0.00035 0.00166 3.14055 -3.13819 0.00070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000463 0.000080 0.007662 0.002160 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.455495e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 2 2 3 4 9 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 3 5 6 12 4 7 8 13 44 45 10 11 30 31 12 14 13 15 20 21 16 32 17 33 18 22 19 23 20 24 21 25 34 35 26 36 27 37 28 38 29 39 28 40 29 41 42 43 1.8013 1.6049 1.6444 1.9135 1.7937 1.6071 1.6415 1.8901 1.0368 1.0448 1.5375 1.5251 1.0995 1.1071 1.4338 1.4025 1.4348 1.4025 1.3922 1.3879 1.4297 1.0964 1.433 1.0975 1.4466 1.434 1.4473 1.4331 1.4275 1.4338 1.4301 1.4329 1.0956 1.0961 1.3964 1.0961 1.3971 1.0962 1.3956 1.0958 1.3964 1.0957 1.4331 1.0952 1.4321 1.0951 1.095 1.0949 -DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 5 5 6 4 4 4 7 7 8 1 2 10 10 10 11 11 30 9 9 12 9 9 13 1 1 10 2 2 11 10 10 16 11 11 17 14 14 18 15 15 19 16 16 20 17 17 21 12 12 18 13 13 19 16 16 26 17 17 27 18 18 28 19 19 29 22 22 28 23 23 29 24 24 26 25 25 27 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 5 6 12 6 12 12 7 8 13 8 13 13 44 45 11 30 31 30 31 31 12 14 14 13 15 15 10 20 20 11 21 21 16 32 32 17 33 33 18 22 22 19 23 23 20 24 24 21 25 25 18 34 34 19 35 35 26 36 36 27 37 37 28 38 38 29 39 39 28 40 40 29 41 41 26 42 42 27 43 43 105.4696 108.3738 102.2833 117.9498 109.4896 111.8967 107.9388 108.1586 104.1126 119.1502 108.7098 107.763 104.298 108.0424 115.5981 110.4216 106.7455 111.0751 107.141 105.1782 125.2776 119.3149 115.2059 124.8933 119.9714 115.0961 124.8986 110.6925 124.3436 121.6273 113.5207 124.8484 123.3925 118.2696 118.3376 123.221 118.3734 118.3996 119.1123 122.1002 118.7844 119.138 122.0397 118.8213 118.3065 119.7066 121.9822 118.4232 119.6353 121.9379 119.6054 120.4467 119.9459 119.2587 120.04 120.6975 120.4645 119.168 120.3674 120.4767 119.2066 120.3167 120.1627 119.1934 120.6437 120.2158 119.1651 120.6191 120.5721 120.091 119.3369 120.5469 120.0696 119.3834 120.3095 120.1814 119.5089 120.3036 120.1649 119.5314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 5 6 12 3 3 5 5 6 6 7 8 13 4 4 7 7 8 8 11 11 30 30 31 31 10 10 30 30 31 31 9 9 14 14 9 9 12 12 9 9 15 15 9 9 13 13 1 1 10 10 2 2 11 11 10 10 32 32 11 11 33 33 14 14 22 22 14 14 18 18 15 15 23 23 15 15 19 19 16 16 24 24 16 16 20 20 17 17 25 25 17 17 21 21 16 16 36 36 17 17 37 37 18 18 38 38 19 19 39 39 22 22 40 40 23 23 41 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 3 3 3 12 12 12 12 12 12 4 4 4 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 20 20 20 20 21 21 21 21 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 19 19 19 19 23 23 23 23 20 20 20 20 24 24 24 24 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 44 44 44 10 20 10 20 10 20 45 45 45 11 21 11 21 11 21 12 14 12 14 12 14 13 15 13 15 13 15 1 20 1 20 16 32 16 32 2 21 2 21 17 33 17 33 18 34 18 34 19 35 19 35 18 22 18 22 19 23 19 23 20 24 20 24 26 36 26 36 21 25 21 25 27 37 27 37 12 34 12 34 28 38 28 38 13 35 13 35 29 39 29 39 28 40 28 40 29 41 29 41 26 42 26 42 27 43 27 43 24 42 24 42 25 43 25 -175.239 57.578 -60.7483 107.7222 -69.4394 -140.7702 42.0682 -8.0755 174.7629 142.664 12.4978 -101.9286 62.6083 -116.7369 177.4715 -1.8737 -52.0985 128.5563 -135.0869 50.3317 -7.9414 177.4772 105.8732 -68.7082 86.1994 -96.1935 -40.6173 136.9898 -154.9787 22.6284 10.3039 -172.9123 -174.9174 1.8664 174.1481 -5.6532 -0.9642 179.2345 -0.5564 178.712 -178.2675 1.001 -179.1129 -0.0181 -1.2801 177.8147 176.1434 -3.3432 -1.0372 179.4762 179.3503 0.0598 0.0297 -179.2608 -0.6833 179.9706 179.1179 -0.2281 0.5624 -179.7981 -178.5323 1.1073 1.5504 -179.221 -179.0817 0.147 179.2299 -0.7883 -0.1182 179.8635 0.5338 179.8528 -179.1175 0.2016 -179.8808 0.0315 -0.2401 179.6721 -0.7354 178.7538 -179.9456 -0.4563 -0.0646 -179.9274 179.1348 -0.728 -0.8099 178.4758 179.8876 -0.8267 -0.018 -179.9094 179.2763 -0.6152 0.0065 179.9515 -179.975 -0.03 0.0951 179.9956 -179.8162 0.0843 -0.0488 -179.9275 179.812 -0.0667 -0.131 -179.975 179.7589 -0.0852 0.0792 179.9587 -179.8662 0.0133 0.0941 179.9392 -179.8071 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 412.3510999999997 AuxInfo=1/0/N:26,27,28,29,22,23,24,25,14,15,9,20,21,16,17,18,19,10,11,12,13,3,5,6,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,25)(23,24,26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,26.1,27.1/rA:45SSOOO1O1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s1s10;s2s11;s10;s11;s14;s15;s16;s17;s12s18;s13s19;s16;s17;s18;s19;s22;s23;s24s26;s25s27;s9;s9;s14;s15;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.259944 0.000000 1.633911 4.532851 0.000000 5.050295 1.633860 4.030699 0.000000 1.454304 6.531210 2.485880 6.341337 0.000000 1.453415 5.500633 2.503044 5.120808 2.528644 0.000000 6.675067 1.454444 5.845899 2.485969 7.899956 6.950936 0.000000 4.401656 1.453420 3.761238 2.503079 5.516921 4.974211 2.528765 0.000000 3.082873 3.082828 3.311200 3.311215 4.489603 2.854725 4.489684 2.854601 0.000000 2.742873 3.667349 3.317128 4.259752 3.889504 3.060099 5.008108 2.849765 1.494239 0.000000 4.595427 2.743605 4.700746 3.321791 5.989951 4.269615 3.884860 3.067710 1.514318 2.520905 0.000000 1.750174 4.629829 2.687219 4.980288 2.595613 2.577882 5.987163 3.577822 2.516204 1.391682 3.825250 0.000000 5.429186 1.750210 5.167782 2.687177 6.809333 5.311009 2.595734 2.577867 2.516160 3.353289 1.381352 4.632616 0.000000 4.036974 3.873532 4.581133 4.912103 5.006823 4.400995 4.969591 3.053401 2.485254 1.395124 2.779270 2.414155 3.379363 0.000000 5.385271 4.037081 5.779686 4.581184 6.730166 4.801380 5.007002 4.401047 2.485349 3.319926 1.385683 4.592471 2.414218 3.359954 0.000000 4.558669 4.964565 5.232543 6.077258 5.176292 5.181456 5.929559 3.910558 3.787182 2.432729 4.179628 2.808737 4.679646 1.404446 4.659560 0.000000 6.768058 4.558828 7.064904 5.232569 8.117903 6.191723 5.176517 5.181571 3.787245 4.570012 2.415713 5.901477 2.808860 4.332176 1.404407 5.536673 0.000000 4.030479 5.724240 4.851045 6.610800 4.273187 4.907296 6.790131 4.477766 4.302241 2.808271 5.087769 2.432752 5.682179 2.432784 5.652336 1.415172 6.695598 0.000000 7.381867 4.030564 7.401314 4.851043 8.763921 6.974896 4.273294 4.907322 4.302264 5.093254 2.788219 6.473934 2.432800 4.751264 2.432786 5.935361 1.415271 7.174080 0.000000 2.712935 5.568345 3.661826 6.121351 2.873053 3.731183 6.802039 4.324338 3.793295 2.413784 4.930587 1.395122 5.647290 2.788625 5.609348 2.432877 6.834092 1.404314 7.387534 0.000000 6.791128 2.713020 6.557308 3.661768 8.172529 6.585920 2.873183 3.731242 3.793267 4.581417 2.396168 5.920771 1.395147 4.335397 2.788617 5.543556 2.432955 6.710708 1.404300 6.854268 0.000000 5.962941 5.683096 6.587415 7.003973 6.533770 6.549648 6.394370 4.746891 4.934875 3.723960 4.993379 4.213163 5.308884 2.450233 5.299546 1.404497 5.888151 2.433013 6.165199 3.712202 5.888404 0.000000 7.750410 5.962954 8.220930 6.587321 9.044690 7.035750 6.533833 6.549621 4.934873 5.632605 3.709055 6.897344 4.213139 5.332532 2.450134 6.406384 1.404352 7.560069 2.432962 7.758178 3.712121 6.625417 0.000000 5.159182 6.949581 5.984328 7.898974 5.086605 6.119599 7.902859 5.648572 5.706547 4.212727 6.443601 3.723916 6.975309 3.712147 6.947093 2.432929 7.912619 1.404526 8.367322 2.450049 7.928319 2.788846 8.697894 0.000000 8.785607 5.159255 8.784990 5.984301 10.163739 8.355984 5.086688 6.119615 5.706534 6.457099 4.192642 7.844654 3.723942 5.995272 3.712095 7.075521 2.432949 8.381001 1.404491 8.700962 2.450037 7.105394 2.788775 9.500108 0.000000 6.765096 6.912859 7.449566 8.224443 7.079493 7.489094 7.565064 5.860903 6.190822 4.865458 6.366216 5.060752 6.673327 3.723986 6.661490 2.432787 7.243280 2.808592 7.522800 4.212836 7.246943 1.395195 7.901209 2.414018 8.400887 0.000000 9.089984 6.765106 9.475803 7.449461 10.399278 8.401592 7.079527 7.489066 6.190814 6.883689 4.848277 8.190350 5.060728 6.459438 3.723896 7.468956 2.432687 8.707049 2.808519 9.010620 4.212749 7.503039 1.395198 9.786062 2.413922 8.736312 0.000000 6.426986 7.467969 7.191155 8.619552 6.459741 7.305376 8.245682 6.247155 6.513385 5.060499 6.986087 4.865576 7.399188 4.212915 7.378635 2.808541 8.149064 2.432879 8.518321 3.723870 8.159793 2.414053 8.847414 1.395204 9.508830 1.391610 9.798985 0.000000 9.548277 6.426962 9.725069 7.191021 10.902802 8.984791 6.459712 7.305315 6.513345 7.235985 5.041082 8.605280 4.865522 6.743236 4.212833 7.764534 2.808499 9.074359 2.432777 9.430546 3.723755 7.719177 2.414062 10.151515 1.395075 8.966033 1.391633 10.103484 0.000000 2.913479 2.724676 2.619341 2.506097 4.343614 2.812360 4.165256 2.567342 1.092049 2.161561 2.163861 2.812076 2.715606 3.268516 3.322002 4.481287 4.515596 4.834354 4.817146 4.143299 4.072286 5.672427 5.735954 6.217557 6.200645 6.881226 6.930043 7.112361 7.126920 0.000000 3.024206 4.075524 3.575113 4.052488 4.401596 2.301818 5.464467 3.935140 1.096561 2.114459 2.087335 2.822924 3.317848 3.164609 2.515756 4.381959 3.898634 4.770455 4.694151 4.126041 4.449720 5.552004 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3.440898 11.680199 2.164520 10.625643 2.189868 11.708958 1.094891 8.311450 7.946212 7.389099 5.993609 11.759806 4.862486 8.617821 4.347607 12.615588 2.504626 10.867261 2.509132 12.666450 0.000000 2.289594 2.975622 1.036795 3.431109 3.560390 2.897900 3.962810 1.607867 4.112873 3.663277 4.681610 2.956877 4.370024 4.672832 6.041391 5.117718 6.949442 4.652873 6.710598 3.567372 5.481580 6.413410 8.331290 5.669783 7.929293 7.150400 9.302112 6.828770 9.124970 3.677787 5.104070 5.453464 6.596165 3.645560 5.609271 6.995579 8.735764 5.739582 8.037800 8.175606 10.341314 7.677898 10.059614 0.000000 2.893384 2.338777 3.307080 1.044825 4.251908 1.591196 3.544588 2.702765 3.162805 3.871581 3.655843 3.851997 3.427336 5.196638 4.976324 6.239988 5.895653 6.214261 5.738543 5.116198 4.589413 7.576889 7.255825 7.528265 6.998332 8.647431 8.250335 8.627742 8.139335 2.178734 3.915655 5.633782 5.524934 5.463648 4.848952 7.877510 7.643226 7.786429 7.197583 9.651722 9.274461 9.619396 9.099833 2.937164 0.000000 0.1912121 0.1104861 0.0791780 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= 325 325 325 325 325 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 23005 NPrTT= 117058 LenC2= 18732 LenP2D= 56141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 2.89D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 318 318 318 318 318 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2054.03945489941 -2054.37953529250 -0.340080393094 -2054.68449883318 -0.304963540675 -2053.09097016240 1.593528670779 -2054.94751297880 -1.856542816398 -2055.07552703282 -0.128014054019 -2055.08606357060 -0.010536537778 -2055.08702818129 -0.000964610694 -2055.08734304274 -0.000314861454 -2055.08736773406 -0.000024691321 -2055.08737028704 -0.000002552977 -2055.08725455322 0.000115733817 -2055.08729794468 -0.000043391457 -2055.08728694633 0.000010998349 -2055.08729884128 -0.000011894946 -2055.08729932310 -0.000000481825 -2055.08729932599 -0.000000002889 -2055.08729932613 -0.000000000142 -2055.08729932626 -0.000000000130 -2055.08729932618 0.000000000078 -2055.08729933 20 2.051216643266e+03 -1.119359845355e+04 3.905431446056e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365428 IEndB= 365428 NGot= 402653184 MDV= 402418979 LenX= 402418979 LenY= 402304294 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. -2.20059302e+00 -2.02702434e+00 4.19590763e-02 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 16 16 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020185039 -0.060927664 0.059181870 -0.046809473 -0.009588385 -0.068436447 -0.027669453 0.055655808 0.059080300 0.011069576 0.081574623 -0.028910459 0.167696073 0.005639346 -0.030520150 -0.105329192 0.047832307 -0.119071771 -0.091044653 -0.013499625 0.143015460 0.159052267 -0.040507416 0.001539838 -0.018402959 0.003862151 -0.016092058 -0.034656315 -0.010436859 0.009171878 0.037313760 0.010991694 -0.029917300 0.017426232 -0.047591452 0.022470628 -0.056328902 -0.022624170 -0.011187049 0.005586628 0.004234235 -0.004884197 0.003165491 0.002997447 0.002768954 -0.008922562 -0.001135128 0.000769465 0.003542710 -0.002440878 -0.013018786 0.007652617 0.003624114 -0.002916378 -0.000731768 0.001140046 0.009109897 0.005698006 0.016411949 -0.004990767 0.005483412 0.009281607 0.016476864 -0.002182849 -0.020905157 0.007641830 -0.013369731 -0.011106509 -0.014903617 0.016222514 -0.015891318 0.004156712 -0.021179975 -0.009188494 0.003586886 -0.025448765 -0.005064157 0.004129652 0.011850802 -0.001575046 -0.023596259 0.025092306 0.008119490 -0.005142896 -0.009513316 0.003254910 0.024991304 0.004341979 0.006826901 0.003714395 0.003870218 0.004410120 -0.005235037 -0.006359630 0.004593270 -0.000385397 0.003146085 0.000706493 -0.003442233 0.004653910 0.003822449 -0.002115619 -0.000430709 0.001549034 0.006136774 -0.006061989 0.000909474 0.000353995 0.004149024 0.000736848 -0.004178402 0.004682540 0.003562809 -0.001783870 -0.000226766 0.001585561 0.005819847 -0.001640276 -0.005663620 0.002206037 -0.002855336 -0.002858838 -0.004654778 0.004887060 -0.003650068 0.000877965 -0.005424847 -0.002095549 0.001708164 0.002841459 -0.000011151 0.004868284 -0.004650162 0.003438800 0.001606470 0.167696073 0.034450988 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2055.26698817465 -2055.26701326986 -0.000025095213 -2055.26697611832 0.000037151541 -2055.26701569305 -0.000039574731 -2055.26731402549 -0.000298332434 -2055.26732603426 -0.000012008776 -2055.26730743212 0.000018602147 -2055.26732740966 -0.000019977544 -2055.26732839532 -0.000000985654 -2055.26732839982 -0.000000004502 -2055.26732840038 -0.000000000566 -2055.26732840054 -0.000000000161 -2055.26732840050 0.000000000046 -2055.26732840048 0.000000000016 -2055.26732840 14 2.047165586056e+03 -1.103183106808e+04 3.827083022588e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365428 IEndB= 365428 NGot= 402653184 MDV= 402418979 LenX= 402418979 LenY= 402304294 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 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99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74107 1.22732 0.97854 1.00453 1.14768 0.60521 1.79657 1.79759 1.79512 0.20801 0.20910 0.20986 0.70531 0.70682 0.66608 0.26195 0.46736 0.45878 0.74107 1.22733 0.97844 1.00447 1.14753 0.60431 1.79670 1.79603 1.79673 0.20853 0.20941 0.20901 0.70114 0.68412 0.69522 0.32886 0.45793 0.42365 1.13263 0.85914 0.96461 0.96480 1.15465 1.30329 0.88652 0.40842 0.55874 0.30147 1.13262 0.85914 0.96278 0.96716 1.14902 1.04667 1.15174 0.39047 0.42360 0.45735 1.13289 0.85883 0.98629 1.01915 0.85542 1.23511 1.16736 0.29194 0.48386 0.44505 1.13273 0.85904 0.96469 1.00589 1.00905 1.12847 1.16587 0.37945 0.45027 0.49579 1.13288 0.85881 0.98695 1.01140 1.08013 1.18645 0.99434 0.40396 0.46516 0.36355 1.13274 0.85908 0.96260 1.01013 0.91427 1.16019 1.22806 0.33471 0.49437 0.51273 1.17416 0.81404 0.71128 0.78567 0.84124 0.95596 0.91413 0.07438 0.27783 0.25488 1.17440 0.81385 0.75523 0.38824 0.86946 0.91668 0.78629 -0.15897 -0.34521 0.12060 1.17439 0.81386 0.75445 0.37540 0.89654 0.82907 0.85337 -0.09802 -0.01027 -0.26659 1.17445 0.81364 0.73751 0.73959 0.93982 0.74417 0.87097 0.10885 0.02534 0.24381 1.17444 0.81362 0.74138 0.70883 0.89030 0.81235 0.86494 0.10598 0.12446 0.10565 1.17433 0.81381 0.74761 0.62195 0.92016 0.91738 0.78778 0.16970 0.19299 0.24527 1.17436 0.81388 0.74950 0.60701 0.89640 0.82902 0.89312 0.16721 0.23960 0.24426 1.17435 0.81378 0.75676 0.44078 0.89969 0.92877 0.77892 -0.26230 -0.09887 0.15415 1.17436 0.81378 0.75601 0.44679 0.90018 0.83147 0.87448 -0.05992 0.06097 -0.17376 1.17434 0.81380 0.75531 0.45782 0.90686 0.91237 0.79275 -0.24112 -0.14001 0.16222 1.17434 0.81380 0.75490 0.46142 0.90299 0.83429 0.87369 -0.06792 0.03563 -0.19701 1.17435 0.81386 0.75234 0.59171 0.93033 0.92343 0.76767 0.18907 0.06521 0.20476 1.17435 0.81386 0.75169 0.60449 0.88719 0.82734 0.90653 0.13077 0.15416 0.19023 1.17437 0.81401 0.75306 0.55257 0.92684 0.91141 0.77645 0.19424 0.07825 0.24062 1.17437 0.81401 0.75305 0.55602 0.90119 0.82347 0.89008 0.11837 0.18778 0.20297 1.17438 0.81400 0.75463 0.55355 0.91424 0.92850 0.76855 0.16098 0.10445 0.22874 1.17438 0.81400 0.75485 0.55248 0.88729 0.82882 0.89508 0.09310 0.19375 0.20646 1.17443 0.81412 0.75659 0.53766 0.89493 0.94690 0.75784 -0.01352 0.15154 0.21083 1.17443 0.81412 0.75689 0.53778 0.90235 0.82544 0.87156 0.06821 0.19780 0.08104 1.17442 0.81413 0.75578 0.53811 0.91013 0.92804 0.76487 0.09460 0.02802 0.22556 1.17442 0.81413 0.75593 0.53856 0.91812 0.81842 0.86628 0.16268 0.13486 0.04996 0.50342 0.19691 0.50878 0.23494 0.51492 0.23149 0.51425 0.22975 0.50620 0.19799 0.50340 0.19225 0.51529 0.23665 0.51509 0.23651 0.51417 0.23070 0.51409 0.23033 0.51507 0.24864 0.51485 0.24701 0.51474 0.24625 0.51456 0.24507 0.43898 0.15344 0.43232 0.16086 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 S S O O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 1.013119 0.989536 -0.534268 -0.540544 -0.475905 -0.591255 -0.483644 -0.608869 -0.803563 0.679419 0.677804 -0.398158 -0.341935 -0.590983 -0.614348 0.413964 0.375643 0.405672 0.413869 -0.412723 -0.440609 -0.421825 -0.421310 -0.402021 -0.400202 -0.231321 -0.229628 -0.233648 -0.233355 0.299673 0.256287 0.253592 0.255997 0.295813 0.304349 0.248057 0.248399 0.255136 0.255570 0.236291 0.238147 0.239019 0.240367 0.407578 0.406813 0.00000 -1.81379331e+00 -4.17047904e+00 -1.30987220e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6102 -10.6003 -3.3294 12.0293 -163.9745 -199.7833 -189.8406 -11.3118 7.0328 -2.2894 20.5583 -15.2505 -5.3078 -11.3118 7.0328 -2.2894 -193.5204 -351.5886 -109.6648 -11.1434 -230.0776 13.3682 -35.0275 -86.0498 -45.1017 -17.8046 -9779.0336 -5761.8775 -1499.3285 -152.8038 -118.4746 -250.3598 -533.7776 -140.9047 -527.1871 -2831.4396 -2101.1926 -1304.7396 -146.1856 92.2045 90.3923 0 -2055.2673284 5.692E-9 1.238E-4 15.2845836,-11.3383522,-3.9462314,-8.410014,5.2287278,-1.7021304 C01 [X(C21H16O6S2)] -1.8137933 -4.170479 -1.3098722 @ 0.000610791 -0.000030100 0.000158574 -0.000630718 0.000260852 -0.000060362 0.000156170 0.000096200 -0.000049288 -0.000224260 -0.000245894 0.000188426 -0.000440240 -0.000006325 0.000092105 -0.000095032 0.000313976 -0.000135635 0.000151509 -0.000151500 -0.000270821 0.000450350 -0.000104969 0.000086355 -0.000063269 -0.000075695 -0.000029929 -0.000041750 0.000124085 0.000045760 0.000050938 0.000052868 0.000101538 -0.000050427 -0.000320472 0.000070635 0.000058673 0.000069197 0.000108427 -0.000005687 -0.000039074 -0.000009981 -0.000001660 -0.000014008 -0.000029273 0.000000022 0.000018122 -0.000005545 -0.000013488 -0.000038332 -0.000024009 -0.000004522 -0.000034571 0.000006546 -0.000042128 0.000000844 0.000041777 -0.000013498 0.000086122 -0.000050734 -0.000040300 0.000006256 -0.000005801 0.000014587 -0.000004070 -0.000001350 0.000043019 0.000020902 -0.000002090 -0.000015767 0.000004699 -0.000009645 0.000058037 0.000037872 0.000010303 0.000012144 -0.000006466 0.000001147 -0.000035403 0.000008163 0.000043771 -0.000005102 -0.000008640 -0.000002885 -0.000001698 -0.000033837 -0.000045610 -0.000005476 -0.000022610 -0.000019407 0.000012934 0.000048285 -0.000001331 -0.000017367 0.000001117 0.000000766 -0.000006916 -0.000005037 -0.000000552 -0.000007237 -0.000004316 0.000006898 0.000005209 -0.000010894 -0.000003837 -0.000002121 -0.000000294 0.000001424 -0.000008819 -0.000002940 0.000003225 0.000001020 0.000001512 -0.000005388 -0.000009441 -0.000011847 0.000000823 -0.000003082 0.000000929 -0.000001125 0.000002146 -0.000001308 -0.000000475 0.000004684 0.000003035 -0.000004764 0.000002222 0.000000542 0.000007927 -0.000122459 -0.000088954 -0.000089383 0.000273411 0.000106576 -0.000117207 412.3510999999997 AuxInfo=1/0/N:26,27,28,29,22,23,24,25,14,15,9,20,21,16,17,18,19,10,11,12,13,3,5,6,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,25)(23,24,26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,26.1,27.1/rA:45SSOOO1O1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s1s10;s2s11;s10;s11;s14;s15;s16;s17;s12s18;s13s19;s16;s17;s18;s19;s22;s23;s24s26;s25s27;s9;s9;s14;s15;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000035724 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C21H16O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 412.3510999999997 0 1 AuxInfo=1/0/N:26,27,28,29,22,23,24,25,14,15,9,20,21,16,17,18,19,10,11,12,13,3,5,6,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,25)(23,24,26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,26.1,27.1/rA:45SSOOO1O1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s1s10;s2s11;s10;s11;s14;s15;s16;s17;s12s18;s13s19;s16;s17;s18;s19;s22;s23;s24s26;s25s27;s9;s9;s14;s15;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31096.inp" -scrdir="/scratch/" chk=000035724-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035724 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 32 32 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000673 0.000135 0.046432 0.015419 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.690065e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3102.3150583695 338 784 338 111 111 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 45 45 45 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 0 412.3510999999997 AuxInfo=1/0/N:26,27,28,29,22,23,24,25,14,15,9,20,21,16,17,18,19,10,11,12,13,3,5,6,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,25)(23,24,26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,26.1,27.1/rA:45SSOOO1O1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s1s10;s2s11;s10;s11;s14;s15;s16;s17;s12s18;s13s19;s16;s17;s18;s19;s22;s23;s24s26;s25s27;s9;s9;s14;s15;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.134658 0.000000 1.801338 3.893182 0.000000 3.838831 1.793692 4.019408 0.000000 1.604861 5.722236 2.713402 5.265213 0.000000 1.644374 3.542890 2.795741 2.619275 2.784480 0.000000 5.536011 1.607094 4.930681 2.752415 7.076706 4.931212 0.000000 3.123393 1.641457 2.581685 2.783318 4.662355 3.224123 2.801260 0.000000 3.440193 3.317773 4.509829 3.431179 4.742052 3.047772 4.863795 3.276781 0.000000 2.976027 3.861271 3.931541 4.322882 4.137169 3.370594 5.397666 3.125097 1.537475 0.000000 4.654401 2.911196 5.338089 3.471070 6.099334 4.126965 4.183037 3.386699 1.525077 2.591491 0.000000 1.913531 4.251187 2.893622 4.548018 2.878600 2.951692 5.756556 3.101087 2.639293 1.433794 3.832662 0.000000 4.977772 1.890088 5.215815 2.905690 6.550133 4.367891 2.846740 2.856543 2.624461 3.485951 1.434754 4.465233 0.000000 4.220421 4.770418 4.984153 5.528946 5.216883 4.770715 6.168283 4.010149 2.538205 1.402535 3.090641 2.394928 4.047336 0.000000 5.910386 4.173083 6.685711 4.726788 7.264222 5.397703 5.232981 4.712209 2.535753 3.480569 1.402525 4.871863 2.394277 3.515179 0.000000 4.702941 5.813700 5.281083 6.661541 5.407301 5.635122 7.137692 4.753291 3.881051 2.493708 4.485335 2.802035 5.307363 1.429749 4.875161 0.000000 7.140811 4.684617 7.711420 5.427220 8.568437 6.570235 5.355757 5.464837 3.879373 4.765500 2.494590 6.135529 2.798122 4.657285 1.433041 5.913606 0.000000 4.107466 6.088654 4.569322 6.799620 4.502773 5.376624 7.423582 4.758737 4.439320 2.906993 5.312688 2.437171 6.010326 2.479799 5.963901 1.446610 7.082951 0.000000 7.326627 4.117891 7.591577 5.072334 8.862392 6.701424 4.383824 5.130052 4.432189 5.296945 2.907592 6.527966 2.431449 5.339422 2.483546 6.550655 1.447290 7.600408 0.000000 2.735445 5.369365 3.310739 5.825606 3.115879 4.134570 6.763703 3.988375 3.926189 2.499282 5.020417 1.392240 5.625099 2.819340 5.936698 2.467574 7.151252 1.427512 7.562627 0.000000 6.330442 2.755466 6.405163 3.865180 7.915270 5.692137 2.970351 3.900591 3.914401 4.743545 2.502117 5.777025 1.387928 5.064608 2.825811 6.266855 2.471915 7.098902 1.430145 6.857092 0.000000 6.133700 6.925942 6.623598 7.915641 6.781875 7.047501 8.134454 5.941092 5.039026 3.804669 5.394875 4.235919 6.210050 2.505917 5.480894 1.434014 6.315305 2.479283 7.022668 3.773153 6.964113 0.000000 8.405398 6.116450 9.065795 6.802376 9.764378 7.853854 6.723846 6.863045 5.040539 5.860651 3.804612 7.278334 4.231125 5.537481 2.507298 6.690412 1.433139 7.981148 2.479589 8.212173 3.776612 6.847550 0.000000 5.218558 7.371665 5.479356 8.136876 5.318432 6.630921 8.619195 5.946064 5.871615 4.340521 6.708626 3.761984 7.359736 3.789481 7.295177 2.490799 8.351727 1.433775 8.860512 2.502324 8.386443 2.847653 9.171955 0.000000 8.707198 5.248183 8.856849 6.235853 10.260127 8.062902 5.152159 6.327629 5.864592 6.692482 4.340289 7.914661 3.755893 6.633755 3.791975 7.764534 2.489769 8.861206 1.432943 8.900324 2.503360 8.084693 2.846756 10.060071 0.000000 6.890346 8.040454 7.246776 9.050746 7.314950 8.006160 9.203670 6.893335 6.300241 4.950581 6.739019 5.078798 7.488966 3.775029 6.874887 2.456957 7.683498 2.839266 8.341434 4.266240 8.240702 1.396352 8.181108 2.453624 9.357472 0.000000 9.593522 6.891960 10.109487 7.672589 11.009425 9.004922 7.215408 7.761506 6.301428 7.111511 4.951479 8.507111 5.074185 6.762265 3.777807 7.852392 2.456948 9.156830 2.840141 9.422367 4.269808 7.907679 1.397053 10.303788 2.453356 9.190396 0.000000 6.501601 8.239282 6.750628 9.150670 6.679584 7.826666 9.424876 6.897397 6.654773 5.169429 7.310263 4.889242 7.997676 4.281640 7.677948 2.852321 8.607604 2.452392 9.181335 3.768590 8.884018 2.457493 9.256956 1.395601 10.277599 1.433118 10.317319 0.000000 9.729392 6.523472 10.017198 7.428215 11.235298 9.098966 6.533900 7.530513 6.651986 7.472996 5.170008 8.789554 4.884121 7.242630 4.284492 8.335749 2.851793 9.556200 2.452988 9.732727 3.771291 8.475521 2.456925 10.713368 1.396375 9.739159 1.432125 10.792998 0.000000 2.874633 2.993969 4.002372 2.609009 4.212727 2.072835 4.558255 3.065614 1.099530 2.180026 2.177337 2.756964 2.849342 3.446143 3.349932 4.670410 4.590079 4.958738 4.939411 4.145953 4.197387 5.938414 5.819218 6.375771 6.352264 7.125595 7.021451 7.314933 7.251755 0.000000 4.056593 4.343629 5.379180 4.222625 5.116768 3.601908 5.856418 4.375392 1.107148 2.137870 2.132349 3.221747 3.449762 2.854058 2.595273 4.165457 4.014307 4.810148 4.855448 4.405993 4.606141 5.209928 4.947075 6.202238 6.253474 6.481546 6.291908 6.908629 6.853438 1.752769 0.000000 5.117288 4.978728 5.882093 5.803566 6.194658 5.417953 6.282076 4.529045 2.703057 2.150760 2.797210 3.396119 3.849977 1.096390 2.793749 2.175865 3.819966 3.465707 4.661105 3.915681 4.660700 2.723685 4.550378 4.662868 5.889913 4.113278 5.773658 4.913515 6.354788 3.766209 2.848577 0.000000 6.116104 5.059049 7.116982 5.432332 7.310161 5.677702 6.240324 5.420267 2.709357 3.541199 2.152762 4.949856 3.397358 3.419995 1.097451 4.725971 2.180369 5.869120 3.470446 5.938458 3.922936 5.244384 2.726814 7.162198 4.666343 6.630468 4.117299 7.480392 4.917292 3.616414 2.333539 2.620672 0.000000 2.757519 5.934485 3.111920 6.262185 2.658703 4.353165 7.260242 4.465261 4.800916 3.482410 5.950726 2.164407 6.453288 3.914684 6.949067 3.466813 8.167959 2.190809 8.509974 1.095626 7.705486 4.664432 9.267707 2.746836 9.846681 4.922629 10.471381 4.134625 10.735004 4.832222 5.287172 5.011067 6.972280 0.000000 6.775070 2.802864 6.591139 4.001339 8.378922 6.122886 2.394185 4.067764 4.780815 5.533387 3.481235 6.410853 2.156577 5.916262 3.921183 7.035069 3.475849 7.761605 2.201627 7.454862 1.096071 7.744273 4.674990 9.004127 2.761346 8.957489 4.936214 9.533473 4.149858 4.908676 5.560405 5.603309 5.018195 8.220719 0.000000 6.780421 7.061819 7.317871 8.102727 7.560669 7.498138 8.209587 6.294507 5.123255 4.140080 5.228328 4.873030 6.075463 2.739852 5.046587 2.188625 5.721465 3.471572 6.513906 4.652304 6.666736 1.096135 6.074848 3.943785 7.477554 2.167688 7.076820 3.453998 7.723481 6.127752 5.209525 2.498478 4.763923 5.618272 7.496854 0.000000 8.546686 6.750436 9.382058 7.312184 9.793590 8.047975 7.533358 7.361712 5.128709 5.890523 4.140427 7.323611 4.869433 5.468113 2.740423 6.570451 2.188275 7.898776 3.472148 8.203803 4.656274 6.645727 1.096152 9.053214 3.942900 7.961743 2.167794 9.079027 3.453067 5.976766 4.815730 4.436949 2.500671 9.275490 5.627991 5.827959 0.000000 5.244034 7.812340 5.380692 8.473770 5.073739 6.784246 9.035537 6.295329 6.499150 4.979991 7.442167 4.120094 8.026092 4.665148 8.149029 3.479598 9.247002 2.188390 9.694914 2.736210 9.109196 3.943413 10.135187 1.095771 10.919800 3.452619 11.279315 2.169639 11.642662 6.854238 6.862796 5.616792 8.045470 2.523899 9.665801 5.039546 10.039044 0.000000 9.057618 5.292582 9.013403 6.347505 10.644947 8.397936 4.861115 6.448599 6.490027 7.285519 4.979855 8.403625 4.114357 7.309407 4.667759 8.399510 3.478696 9.407481 2.187280 9.381258 2.735567 8.762162 3.942452 10.585665 1.095708 9.990414 3.452015 10.844127 2.170024 6.863288 7.000415 6.660998 5.620313 10.269682 2.537983 8.218489 5.038595 11.395953 0.000000 7.976586 8.929145 8.308757 10.006766 8.404254 9.059076 10.029072 7.842258 7.200592 5.924532 7.518445 6.148615 8.262508 4.666028 7.502781 3.451187 8.185835 3.934378 8.870639 5.361425 8.898488 2.163980 8.530101 3.437193 9.779398 1.095216 9.450927 2.188911 10.041550 8.081859 7.331618 4.820957 7.221520 6.000368 9.615973 2.499611 8.267994 4.347728 10.428680 0.000000 10.550077 7.976349 11.127875 8.718536 11.924148 9.974539 8.307822 8.814980 7.203082 7.982464 5.924991 9.398392 6.143869 7.539096 4.667918 8.566529 3.450802 9.920760 3.935190 10.269943 5.364924 8.492820 2.164322 11.017110 3.437357 9.732920 1.095145 10.933269 2.188467 7.958623 7.087001 6.501255 4.823839 11.337168 6.014238 7.583980 2.499092 12.024815 4.347628 9.897018 0.000000 7.381819 9.239785 7.540422 10.163223 7.419204 8.778724 10.381341 7.847322 7.737575 6.242012 8.399890 5.872205 9.057639 5.376562 8.759794 3.947154 9.661599 3.448116 10.219343 4.661990 9.922163 3.441138 10.275737 2.164055 11.280390 2.190574 11.304459 1.094959 11.776936 8.371402 7.984021 5.989834 8.551603 4.847538 10.539975 4.348236 10.083490 2.504596 11.826945 2.509045 11.889700 0.000000 10.764538 7.412370 10.979273 8.338405 12.286385 10.121742 7.251657 8.455326 7.734531 8.540228 6.242403 9.841904 5.866695 8.282802 5.379353 9.331195 3.946568 10.558743 3.448227 10.763741 4.663695 9.402411 3.440899 11.680200 2.164519 10.625644 2.189868 11.708959 1.094891 8.311450 7.946212 7.389099 5.993609 11.759807 4.862486 8.617821 4.347607 12.615588 2.504626 10.867262 2.509133 12.666450 0.000000 2.289594 2.975622 1.036795 3.431109 3.560390 2.897900 3.962810 1.607866 4.112873 3.663277 4.681610 2.956877 4.370024 4.672831 6.041391 5.117718 6.949442 4.652873 6.710598 3.567372 5.481580 6.413410 8.331290 5.669784 7.929293 7.150400 9.302113 6.828770 9.124970 3.677787 5.104071 5.453465 6.596165 3.645561 5.609271 6.995578 8.735763 5.739582 8.037800 8.175606 10.341314 7.677899 10.059614 0.000000 2.893383 2.338778 3.307080 1.044825 4.251908 1.591196 3.544589 2.702766 3.162804 3.871581 3.655842 3.851998 3.427336 5.196637 4.976324 6.239988 5.895653 6.214261 5.738543 5.116198 4.589413 7.576889 7.255825 7.528265 6.998332 8.647431 8.250336 8.627742 8.139335 2.178734 3.915655 5.633782 5.524934 5.463648 4.848953 7.877509 7.643225 7.786429 7.197583 9.651723 9.274460 9.619397 9.099833 2.937164 0.000000 C21H16O6S2 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 0 412.3510999999997 AuxInfo=1/0/N:26,27,28,29,22,23,24,25,14,15,9,20,21,16,17,18,19,10,11,12,13,3,5,6,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,25)(23,24,26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,26.1,27.1/rA:45SSOOO1O1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s1s10;s2s11;s10;s11;s14;s15;s16;s17;s12s18;s13s19;s16;s17;s18;s19;s22;s23;s24s26;s25s27;s9;s9;s14;s15;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1912121 0.1104860 0.0791780 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= 23005 NPrTT= 117058 LenC2= 18732 LenP2D= 56141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 2.89D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 318 318 318 318 320 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2054.15476227896 -2053.02920325904 1.125559019920 -2053.40235023802 -0.373146978978 -2052.19152348619 1.210826751827 -2055.15232435087 -2.960800864676 -2055.05801385780 0.094310493073 -2055.19155315594 -0.133539298142 -2055.26539280289 -0.073839646948 -2055.26611995608 -0.000727153196 -2055.26696790681 -0.000847950726 -2055.26705285299 -0.000084946184 -2055.26709470053 -0.000041847536 -2055.26732208208 -0.000227381553 -2055.26733473894 -0.000012656861 -2055.26731395661 0.000020782330 -2055.26733897226 -0.000025015652 -2055.26734081022 -0.000001837952 -2055.26734084812 -0.000000037902 -2055.26734085041 -0.000000002286 -2055.26734085060 -0.000000000198 -2055.26734085063 -0.000000000029 -2055.26734085074 -0.000000000106 -2055.26734085 22 2.047165613583e+03 -1.103183084985e+04 3.827082837048e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 365980 IEndB= 365980 NGot= 402653184 MDV= 402418427 LenX= 402418427 LenY= 402303742 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652392 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= 700000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.52D-14 1.00D-09 XBig12= 1.06D+03 1.22D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.52D-14 1.00D-09 XBig12= 4.86D+02 3.43D+00. 135 vectors produced by pass 2 Test12= 2.52D-14 1.00D-09 XBig12= 1.35D+00 1.19D-01. 135 vectors produced by pass 3 Test12= 2.52D-14 1.00D-09 XBig12= 1.65D-03 3.09D-03. 119 vectors produced by pass 4 Test12= 2.52D-14 1.00D-09 XBig12= 5.42D-07 3.75D-05. 28 vectors produced by pass 5 Test12= 2.52D-14 1.00D-09 XBig12= 5.20D-11 5.10D-07. 3 vectors produced by pass 6 Test12= 2.52D-14 1.00D-09 XBig12= 9.74D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 690 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 321.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 425.033 21.107 345.863 -4.260 -0.211 194.928 845.398 54.144 730.723 1.050 -0.349 469.753 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11596.400S Fri May 5 12:04:30 2017 -88.34003 -88.33401 -18.80452 -18.79782 -18.79774 -18.79622 -18.79431 -18.79033 -9.98652 -9.98301 -9.96961 -9.96628 -9.95606 -9.95539 -9.95480 -9.94999 -9.94964 -9.94921 -9.94678 -9.94046 -9.93957 -9.93950 -9.93933 -9.93870 -9.93854 -9.93502 -9.93405 -9.93360 -9.93330 -7.92961 -7.92353 -5.94939 -5.94851 -5.94655 -5.94333 -5.94229 -5.94061 -1.02241 -1.01309 -0.92842 -0.92384 -0.90950 -0.90616 -0.84157 -0.83378 -0.79833 -0.78713 -0.75543 -0.74074 -0.72986 -0.71839 -0.71038 -0.69204 -0.66209 -0.65368 -0.64876 -0.60028 -0.59319 -0.57970 -0.57560 -0.57137 -0.56886 -0.52223 -0.51389 -0.50186 -0.49828 -0.48835 -0.48340 -0.46842 -0.46548 -0.44877 -0.44331 -0.43781 -0.43384 -0.43152 -0.42621 -0.42323 -0.41699 -0.41082 -0.40618 -0.40251 -0.39984 -0.39159 -0.38544 -0.38194 -0.37585 -0.36892 -0.36374 -0.34513 -0.34145 -0.33855 -0.33029 -0.32880 -0.32341 -0.32218 -0.29585 -0.29345 -0.28933 -0.28663 -0.28296 -0.28076 -0.27978 -0.27341 -0.27105 -0.26861 -0.26569 -0.26000 -0.25642 -0.25114 -0.23277 -0.22464 -0.12620 -0.11871 -0.11123 -0.10697 -0.09287 -0.08185 -0.05678 -0.05073 -0.04564 -0.04055 -0.02675 -0.02276 -0.01457 -0.00530 0.01647 0.02352 0.06933 0.07888 0.08149 0.08727 0.09258 0.09441 0.09873 0.10565 0.10815 0.10972 0.11410 0.11575 0.11854 0.12753 0.14012 0.14473 0.15269 0.15791 0.16264 0.17541 0.18098 0.19047 0.19425 0.19908 0.20230 0.20559 0.21215 0.21496 0.22254 0.23080 0.23587 0.24206 0.24399 0.24747 0.25194 0.26225 0.27159 0.27430 0.28042 0.28576 0.29236 0.29917 0.30425 0.30744 0.31478 0.32003 0.32566 0.32986 0.33235 0.33308 0.33761 0.33873 0.34190 0.34387 0.34879 0.34970 0.35444 0.35623 0.36617 0.37168 0.37325 0.37423 0.37685 0.38361 0.38629 0.39056 0.39797 0.40511 0.40729 0.41090 0.41327 0.41403 0.42004 0.42792 0.43618 0.44578 0.44716 0.45441 0.45782 0.47044 0.47885 0.48600 0.50039 0.50476 0.52122 0.52449 0.53081 0.53600 0.53780 0.54324 0.54569 0.56021 0.56164 0.57136 0.58137 0.59740 0.60097 0.60261 0.60804 0.61142 0.61552 0.61776 0.63226 0.64159 0.64767 0.66038 0.66384 0.68385 0.69173 0.69751 0.70844 0.71209 0.72711 0.73552 0.74452 0.75752 0.77634 0.78032 0.78387 0.80005 0.80421 0.81201 0.82633 0.84566 0.85547 0.86296 0.87467 0.88455 0.89382 0.90396 0.90872 0.91400 0.92488 0.93097 0.94848 0.96171 0.96560 0.96990 0.98025 0.99360 1.00628 1.01221 1.02612 1.04163 1.05059 1.05925 1.07332 1.09491 1.10755 1.12183 1.13430 1.13548 1.14710 1.15375 1.16938 1.18216 1.20573 1.21030 1.25813 1.26820 1.28643 1.29484 1.32571 1.35961 1.38068 1.38824 1.40782 1.41914 1.43617 1.44812 1.47533 1.53593 1.61860 1.74208 5.00896 5.03596 5.04629 5.06052 5.08848 5.11546 7.33495 7.36710 22.22468 22.29692 22.43642 22.45083 22.52569 22.53917 22.54421 22.54692 22.58971 22.60772 22.64432 22.65092 22.66591 22.67585 22.69169 22.71452 22.73021 22.73967 22.74725 22.76398 22.78871 41.35858 41.40149 41.41468 41.43268 41.45936 41.51495 191.57087 191.60625 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 S S O O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 1.013303 0.989664 -0.534271 -0.540540 -0.475878 -0.591290 -0.483644 -0.608908 -0.804165 0.679629 0.678113 -0.398559 -0.342125 -0.590985 -0.614219 0.413764 0.375520 0.405538 0.413794 -0.412378 -0.440527 -0.421615 -0.421230 -0.401892 -0.400167 -0.231344 -0.229638 -0.233659 -0.233313 0.299788 0.256355 0.253590 0.255973 0.295779 0.304334 0.247985 0.248367 0.255095 0.255561 0.236303 0.238152 0.239027 0.240351 0.407569 0.406794 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S S O O O O O O C C C C C C C C C C C C C C C C C C C C C 1.013303 0.989664 -0.126703 -0.133746 -0.475878 -0.591290 -0.483644 -0.608908 -0.248022 0.679629 0.678113 -0.398559 -0.342125 -0.337395 -0.358246 0.413764 0.375520 0.405538 0.413794 -0.116599 -0.136193 -0.173630 -0.172863 -0.146796 -0.144606 0.004959 0.008514 0.005368 0.007038 0.00000 1.90124135e+00 4.32004361e+00 -3.49240409e-01 4.25033005e+02 2.11073968e+01 3.45862925e+02 -4.25967676e+00 -2.10897384e-01 1.94927802e+02 0.0018 0.0024 0.0024 1.0716 5.7205 6.5776 25.8514 31.3482 54.5377 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.8275 31.3263 54.5330 72.8452 88.7912 99.6407 104.7128 107.9441 132.5250 142.2435 156.9381 158.1766 166.6214 193.5183 211.8403 224.8304 240.9723 256.4798 263.6228 272.0254 286.4007 289.2246 313.4643 320.5283 334.2314 349.8199 368.2604 405.9756 417.1051 423.7054 431.8822 438.4092 477.2546 477.5188 484.0191 487.1019 512.4913 532.4878 557.6338 558.8250 566.2075 589.8219 605.5133 622.0776 625.3727 653.5672 675.7714 724.5968 736.4475 750.4121 762.8397 767.6352 773.8771 782.5710 783.5765 785.0639 796.5905 806.2940 827.1066 854.6074 868.8486 874.4507 897.6990 903.5574 921.2718 928.3524 935.1836 939.2155 943.1021 952.9458 957.4455 964.0760 974.2537 977.0677 999.5877 1001.3172 1022.5181 1023.5968 1128.7448 1131.4608 1158.0718 1167.1961 1177.7148 1178.9863 1197.1078 1232.5764 1238.4588 1244.8424 1255.1477 1261.9197 1276.2086 1284.0432 1290.5430 1305.0319 1327.3346 1343.5327 1396.0227 1404.0374 1422.9130 1425.3404 1434.7389 1436.1235 1447.9339 1449.2003 1496.0430 1501.2237 1503.1398 1572.3435 1573.6584 1591.1116 1596.4707 1632.5781 1633.8533 2677.9813 2854.8061 2998.7369 3093.0726 3119.6163 3128.6750 3129.1736 3130.1831 3136.6705 3137.6020 3140.5699 3144.4207 3151.1233 3151.9179 3168.7904 3169.8968 8.5546 5.6634 4.3783 5.3422 7.8484 7.5957 9.4158 9.1885 7.9416 8.2012 7.3216 10.3647 7.8915 8.6059 10.4764 9.8545 4.5863 7.5061 5.2109 8.3256 5.2052 8.0701 3.7989 7.1444 4.1211 8.0007 6.9307 4.1351 9.9256 9.6137 4.2631 5.5986 2.7210 3.5344 2.6476 5.0408 5.2455 3.9104 7.6501 4.7107 7.4025 11.1233 10.9735 6.7344 6.2147 5.3511 4.7489 5.6522 1.3910 3.2158 1.2844 1.4279 2.9410 3.8285 2.3943 2.8612 2.6778 1.9418 3.7410 1.4468 1.4257 2.1350 4.4281 1.6308 1.6092 2.3174 2.1746 3.3340 6.4560 3.9875 3.0946 4.6766 1.4259 1.4232 1.3526 1.3537 2.2603 2.2662 1.7622 1.6701 1.7301 1.6842 1.0954 1.1045 1.2985 1.5618 1.6229 1.9984 1.1528 1.9368 1.9574 1.7865 1.1423 1.8024 1.8693 1.5484 4.6050 4.6783 2.4466 2.2942 5.7703 7.3126 2.7312 2.6475 1.1520 3.2349 3.5182 6.6359 6.5499 6.1702 6.4546 6.7104 6.7169 1.0768 1.0693 1.0695 1.0902 1.0912 1.0876 1.0871 1.0893 1.0887 1.0887 1.0919 1.0922 1.0956 1.0954 1.1006 1.1005 0.0034 0.0033 0.0077 0.0167 0.0365 0.0444 0.0608 0.0631 0.0822 0.0978 0.1062 0.1528 0.1291 0.1899 0.2770 0.2935 0.1569 0.2909 0.2134 0.3630 0.2516 0.3977 0.2199 0.4325 0.2712 0.5769 0.5538 0.4015 1.0174 1.0169 0.4685 0.6340 0.3652 0.4748 0.3655 0.7047 0.8117 0.6533 1.4016 0.8667 1.3982 2.2799 2.3705 1.5355 1.4320 1.3467 1.2777 1.7485 0.4445 1.0669 0.4404 0.4957 1.0377 1.3814 0.8661 1.0390 1.0011 0.7438 1.5079 0.6226 0.6341 0.9619 2.1025 0.7845 0.8047 1.1767 1.1205 1.7328 3.3832 2.1335 1.6714 2.5610 0.7974 0.8005 0.7963 0.7997 1.3924 1.3990 1.3228 1.2597 1.3671 1.3518 0.8951 0.9045 1.0963 1.3980 1.4665 1.8246 1.0700 1.8172 1.8783 1.7354 1.1209 1.8086 1.9403 1.6467 5.2877 5.4336 2.9185 2.7461 6.9983 8.8860 3.3736 3.2759 1.5191 4.2954 4.6835 9.6659 9.5567 9.2034 9.6927 10.5378 10.5643 4.5499 5.1345 5.6664 6.1450 6.2571 6.2727 6.2716 6.2882 6.3112 6.3146 6.3455 6.3628 6.4095 6.4117 6.5112 6.5154 0.2175 0.1571 0.2501 0.4109 0.6914 0.5027 4.5357 1.5945 1.9922 8.7271 1.5922 9.8253 0.4470 11.7528 0.3172 7.8680 0.6239 4.9279 1.5487 11.8019 3.8178 0.5028 0.6683 6.0173 3.7174 3.6439 20.3860 21.2368 18.5322 93.2776 0.8795 9.7343 20.6230 30.2624 21.8749 1.2509 1.1341 1.4081 21.3412 4.1757 3.8039 78.1457 66.9620 4.5417 3.8583 4.3126 0.5744 5.6936 35.1750 6.8718 41.9614 68.4829 7.5515 10.7375 3.9153 1.9782 37.3823 330.3708 163.9364 6.9244 0.9226 14.6868 2.5236 24.8153 29.3759 8.0463 2.8738 67.6661 214.7886 9.6070 11.3696 20.6844 8.5333 12.1368 0.0162 0.0164 3.2811 3.2774 2.6181 7.9141 8.1649 24.9032 3.0878 7.0614 1.0493 10.7250 7.1237 5.4356 189.2700 12.8987 6.0526 10.5956 84.0835 2.8629 6.0879 0.7833 3.1281 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