Gaussian 09 GINC-KIMIK2035 CBGUSER 000268517 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 352.38679999999977 0 1 AuxInfo=1/0/N:25,26,21,23,22,24,17,18,19,20,13,15,14,16,9,10,11,12,5,6,3,4,7,8,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:44SSC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s1s3;s2s4;s3;s4;s7;s8;s5;s6;s5;s6;s9;s10;s11s17;s12s18;s13;s14;s15;s16;s21s23;s22s24;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3971.inp" -scrdir="/scratch/" chk=000268517.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 000268517 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 32 32 12 12 12 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 31.9720718 31.9720718 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 26 2 7 8 5 7 9 6 8 10 13 15 14 16 11 12 17 27 18 28 19 29 20 30 21 31 22 32 23 33 24 34 19 35 20 36 37 38 25 39 26 40 25 41 26 42 43 44 2.0512 1.7515 1.7515 1.4817 1.4017 1.4047 1.4817 1.4017 1.4047 1.4032 1.4025 1.4032 1.4025 1.3976 1.3976 1.3968 1.0895 1.3968 1.0895 1.3978 1.092 1.3978 1.092 1.3974 1.0886 1.3974 1.0886 1.3975 1.0901 1.3975 1.0901 1.3998 1.0897 1.3998 1.0897 1.0885 1.0885 1.3988 1.0886 1.3988 1.0886 1.3985 1.0888 1.3985 1.0888 1.0879 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 5 5 7 6 6 8 3 3 13 4 4 14 1 1 3 2 2 4 3 3 17 4 4 18 7 7 19 8 8 20 5 5 21 6 6 22 5 5 23 6 6 24 9 9 19 10 10 20 11 11 17 12 12 18 13 13 25 14 14 26 15 15 25 16 16 26 21 21 23 22 22 24 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 7 8 7 9 9 8 10 10 13 15 15 14 16 16 3 11 11 4 12 12 17 27 27 18 28 28 19 29 29 20 30 30 21 31 31 22 32 32 23 33 33 24 34 34 19 35 35 20 36 36 17 37 37 18 38 38 25 39 39 26 40 40 25 41 41 26 42 42 23 43 43 24 44 44 105.6621 105.6571 121.5877 119.4884 118.9233 121.5858 119.49 118.9235 119.7748 120.1583 120.0567 119.776 120.1567 120.0571 118.8107 119.9911 121.1316 118.8133 119.9885 121.1319 120.1556 119.5925 120.2518 120.1552 119.5925 120.2523 119.466 120.5126 120.0204 119.4655 120.5127 120.0209 119.8094 119.9705 120.2188 119.8091 119.9702 120.2193 119.7779 120.1737 120.0448 119.7776 120.1741 120.0447 120.3584 119.7729 119.8686 120.3587 119.7729 119.8683 119.9642 119.9273 120.1083 119.9643 119.9277 120.1078 120.1849 119.8248 119.9902 120.1849 119.8251 119.9899 120.2297 119.6639 120.1059 120.2297 119.6634 120.1063 119.9412 120.0011 120.0575 119.9414 120.0007 120.0578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 2 2 1 1 7 7 9 9 5 5 9 9 5 5 7 7 8 8 10 10 6 6 10 10 6 6 8 8 3 3 15 15 3 3 13 13 4 4 16 16 4 4 14 14 1 1 3 3 2 2 4 4 3 3 27 27 4 4 28 28 7 7 29 29 8 8 30 30 5 5 31 31 6 6 32 32 5 5 33 33 6 6 34 34 9 9 35 35 10 10 36 36 13 13 39 39 14 14 40 40 15 15 41 41 16 16 42 42 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 2 7 7 8 8 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 19 19 19 19 20 20 20 20 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 8 3 11 4 12 13 15 13 15 1 11 1 11 17 27 17 27 14 16 14 16 2 12 2 12 18 28 18 28 21 31 21 31 23 33 23 33 22 32 22 32 24 34 24 34 19 29 19 29 20 30 20 30 19 35 19 35 20 36 20 36 17 37 17 37 18 38 18 38 25 39 25 39 26 40 26 40 25 41 25 41 26 42 26 42 11 37 11 37 12 38 12 38 23 43 23 43 24 44 24 44 21 43 21 43 22 44 22 44 83.392 -114.2071 68.7284 -114.1679 68.7594 -97.5543 83.6072 82.159 -96.6795 2.9308 179.9606 -176.7841 0.2457 179.9414 0.0157 -0.3376 179.7367 -97.4779 83.6827 82.237 -96.6024 2.9205 179.9585 -176.796 0.2421 179.9433 0.017 -0.3342 179.7395 -178.9838 1.4458 -0.1441 -179.7144 178.9881 -1.7017 0.1529 179.463 -178.9822 1.446 -0.1416 -179.7135 178.9874 -1.7038 0.1513 179.4601 177.0055 -3.3362 0.0104 179.6687 177.0154 -3.3266 0.0118 179.6698 0.1765 -179.93 -179.8983 -0.0048 0.1756 -179.9313 -179.8987 -0.0056 -0.1765 179.9817 -179.8365 0.3217 -0.1754 179.9824 -179.8351 0.3228 0.1268 -179.7484 179.6961 -0.1791 0.1254 -179.7509 179.6962 -0.1801 -0.1447 179.5839 -179.4557 0.2729 -0.145 179.5837 -179.4547 0.274 0.0838 179.9252 -179.8096 0.0319 0.0825 179.9243 -179.8105 0.0313 -0.1186 -179.9769 179.7565 -0.1019 -0.119 -179.9779 179.7571 -0.1017 0.1276 179.9858 -179.5998 0.2584 0.1289 179.9877 -179.5986 0.2601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 264 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 44 44 44 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= 20100 NPrTT= 101174 LenC2= 17769 LenP2D= 54886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.52D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00580 0.01118 0.01287 0.01592 0.01715 0.01754 0.01849 0.01910 0.01993 0.02041 0.02053 0.02060 0.02071 0.02077 0.02079 0.02088 0.02092 0.02094 0.02097 0.02103 0.02104 0.02105 0.02106 0.02107 0.02107 0.02110 0.02111 0.02111 0.02113 0.02115 0.02115 0.02116 0.02116 0.02116 0.02117 0.02138 0.02225 0.02296 0.02577 0.02976 0.04296 0.09364 0.14934 0.15686 0.15990 0.15993 0.15995 0.15998 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16011 0.16020 0.16037 0.16110 0.18298 0.21486 0.22000 0.22000 0.22003 0.22012 0.22074 0.22119 0.22541 0.22891 0.23500 0.24072 0.24463 0.24853 0.24950 0.24978 0.25443 0.25642 0.25796 0.30319 0.32387 0.33311 0.34355 0.34579 0.34599 0.34662 0.34849 0.34858 0.34872 0.34880 0.34951 0.34960 0.34976 0.34977 0.34978 0.34982 0.34985 0.35035 0.35054 0.35265 0.35669 0.36383 0.41383 0.41593 0.41630 0.41668 0.41805 0.41874 0.42818 0.43412 0.44315 0.45258 0.45337 0.45369 0.45571 0.45691 0.45728 0.45844 0.45891 0.45912 0.46047 0.46072 0.46153 0.46702 0.49367 0.52256 RFO step: Lambda=-5.02402057D-08. 1 2 0.00205074 0.00000083 0.00000029 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 4.39456 3.48214 3.48200 2.82765 2.70436 2.69401 2.82769 2.70438 2.69400 2.68625 2.68408 2.68625 2.68406 2.68156 2.68152 2.66304 2.07046 2.66306 2.07045 2.66254 2.06852 2.66255 2.06853 2.66891 2.07176 2.66891 2.07176 2.66645 2.06635 2.66647 2.06636 2.67414 2.07037 2.67412 2.07037 2.06972 2.06973 2.67168 2.07079 2.67166 2.07079 2.67299 2.07078 2.67303 2.07078 2.07083 2.07083 1.80639 1.80634 2.17799 2.05857 2.04658 2.17803 2.05852 2.04659 2.08703 2.12704 2.06800 2.08688 2.12713 2.06807 2.12430 2.04975 2.10500 2.12408 2.04998 2.10501 2.12976 2.06375 2.08907 2.12975 2.06377 2.08907 2.10995 2.07190 2.10133 2.10992 2.07193 2.10133 2.10961 2.08302 2.09022 2.10960 2.08300 2.09025 2.10597 2.09068 2.08648 2.10590 2.09071 2.08652 2.09300 2.09045 2.09972 2.09299 2.09048 2.09970 2.08171 2.09520 2.10613 2.08174 2.09519 2.10611 2.09638 2.09004 2.09676 2.09634 2.09005 2.09678 2.10129 2.08265 2.09924 2.10130 2.08266 2.09922 2.08509 2.09883 2.09927 2.08512 2.09884 2.09922 1.58723 -2.08719 1.15142 -2.08813 1.15030 -2.28662 0.90643 0.84563 -2.24451 0.10458 -3.13706 -3.02772 0.01382 3.12663 0.02249 -0.02360 -3.12774 -2.28679 0.90611 0.84538 -2.24491 0.10438 -3.13706 -3.02784 0.01390 3.12667 0.02244 -0.02363 -3.12786 -3.10081 0.06850 -0.00894 -3.12281 3.09416 -0.03531 0.00348 -3.12599 -3.10074 0.06846 -0.00872 -3.12270 3.09405 -0.03560 0.00323 -3.12642 3.05528 -0.08440 0.00958 -3.13011 3.05538 -0.08428 0.00952 -3.13015 0.00985 -3.12518 3.11347 -0.02156 0.00982 -3.12521 3.11352 -0.02151 -0.02382 3.13623 3.11583 -0.00731 -0.02383 3.13621 3.11580 -0.00734 0.00780 -3.12832 3.12156 -0.01456 0.00778 -3.12837 3.12165 -0.01450 0.00312 -3.13406 3.13262 -0.00456 0.00322 -3.13401 3.13289 -0.00434 0.01422 3.13724 -3.13396 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0.00003 -0.00004 0.00001 0.00001 -0.00004 0.00002 -0.00005 0.00003 -0.00002 0.00006 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00004 0.00000 0.00002 0.00000 0.00000 0.00000 0.00006 -0.00006 0.00003 -0.00003 -0.00001 0.00008 -0.00005 -0.00003 0.00000 -0.00003 0.00003 -0.00002 0.00003 -0.00002 -0.00010 0.00005 0.00005 0.00014 -0.00016 0.00001 -0.00001 -0.00002 0.00003 0.00004 -0.00002 -0.00002 -0.00005 0.00005 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00002 -0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00018 -0.00167 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0.00002 0.00000 0.00006 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00001 0.00000 0.00001 0.00005 -0.00001 -0.00003 0.00004 0.00000 0.00009 -0.00005 -0.00004 0.00002 -0.00004 0.00003 -0.00004 0.00006 -0.00003 -0.00012 0.00008 0.00005 0.00012 -0.00015 0.00001 -0.00001 -0.00001 0.00002 0.00005 -0.00002 -0.00003 -0.00004 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00004 -0.00001 -0.00002 0.00003 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00027 -0.00155 -0.00165 0.00007 0.00019 -0.00065 -0.00086 -0.00066 -0.00087 -0.00025 -0.00015 -0.00024 -0.00014 0.00014 0.00006 0.00013 0.00005 -0.00021 -0.00002 -0.00029 -0.00011 0.00005 -0.00009 0.00013 -0.00001 0.00006 0.00016 -0.00002 0.00009 -0.00009 -0.00009 0.00010 0.00010 0.00017 -0.00001 -0.00003 -0.00021 0.00004 0.00015 -0.00013 -0.00002 -0.00002 0.00004 0.00015 0.00022 0.00016 0.00011 0.00007 0.00002 -0.00007 -0.00004 0.00004 0.00007 -0.00006 -0.00004 0.00002 0.00005 0.00000 0.00006 -0.00010 -0.00004 0.00001 -0.00004 0.00005 0.00001 -0.00005 -0.00001 -0.00009 -0.00004 -0.00006 0.00000 -0.00006 0.00000 0.00005 0.00007 -0.00007 -0.00005 -0.00008 -0.00006 0.00010 0.00011 -0.00009 0.00002 -0.00015 -0.00005 -0.00001 0.00004 -0.00004 0.00001 0.00003 -0.00001 -0.00003 -0.00007 -0.00006 0.00005 -0.00012 -0.00001 0.00003 -0.00003 0.00000 -0.00005 0.00012 0.00001 0.00011 0.00000 0.00000 0.00005 -0.00011 -0.00006 4.39414 3.48235 3.48223 2.82765 2.70429 2.69402 2.82770 2.70435 2.69403 2.68623 2.68410 2.68625 2.68412 2.68155 2.68154 2.66305 2.07046 2.66305 2.07045 2.66256 2.06853 2.66256 2.06853 2.66893 2.07177 2.66892 2.07176 2.66645 2.06635 2.66646 2.06635 2.67415 2.07037 2.67413 2.07037 2.06973 2.06973 2.67168 2.07079 2.67165 2.07079 2.67302 2.07079 2.67305 2.07079 2.07083 2.07083 1.80644 1.80633 2.17796 2.05861 2.04658 2.17813 2.05847 2.04655 2.08705 2.12700 2.06803 2.08684 2.12719 2.06804 2.12418 2.04983 2.10505 2.12420 2.04983 2.10502 2.12975 2.06374 2.08909 2.12980 2.06375 2.08904 2.10991 2.07194 2.10134 2.10994 2.07193 2.10131 2.10961 2.08303 2.09022 2.10963 2.08301 2.09021 2.10595 2.09066 2.08651 2.10591 2.09073 2.08649 2.09299 2.09045 2.09972 2.09297 2.09048 2.09972 2.08172 2.09519 2.10613 2.08172 2.09518 2.10614 2.09636 2.09004 2.09677 2.09634 2.09006 2.09678 2.10128 2.08265 2.09924 2.10130 2.08266 2.09922 2.08510 2.09882 2.09926 2.08512 2.09882 2.09924 1.58750 -2.08873 1.14977 -2.08806 1.15049 -2.28727 0.90558 0.84496 -2.24537 0.10433 -3.13720 -3.02797 0.01369 3.12677 0.02255 -0.02346 -3.12769 -2.28699 0.90609 0.84509 -2.24501 0.10443 -3.13715 -3.02771 0.01389 3.12673 0.02260 -0.02364 -3.12777 -3.10091 0.06841 -0.00884 -3.12271 3.09433 -0.03532 0.00345 -3.12620 -3.10071 0.06861 -0.00886 -3.12273 3.09402 -0.03555 0.00338 -3.12620 3.05544 -0.08429 0.00965 -3.13008 3.05531 -0.08432 0.00956 -3.13008 0.00979 -3.12521 3.11349 -0.02151 0.00983 -3.12515 3.11342 -0.02155 -0.02382 3.13619 3.11588 -0.00730 -0.02388 3.13620 3.11572 -0.00739 0.00775 -3.12832 3.12150 -0.01456 0.00782 -3.12830 3.12158 -0.01454 0.00304 -3.13412 3.13272 -0.00445 0.00313 -3.13400 3.13274 -0.00439 0.01421 3.13728 -3.13400 -0.01094 0.01431 3.13729 -3.13394 -0.01095 -0.00111 3.14019 3.13493 -0.00695 -0.00117 3.14007 3.13493 -0.00701 -0.00424 3.13764 3.13288 -0.00842 -0.00427 3.13768 3.13282 -0.00842 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000008 0.009384 0.002050 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.223300e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 26 2 7 8 5 7 9 6 8 10 13 15 14 16 11 12 17 27 18 28 19 29 20 30 21 31 22 32 23 33 24 34 19 35 20 36 37 38 25 39 26 40 25 41 26 42 43 44 2.3255 1.8427 1.8426 1.4963 1.4311 1.4256 1.4964 1.4311 1.4256 1.4215 1.4204 1.4215 1.4203 1.419 1.419 1.4092 1.0956 1.4092 1.0956 1.409 1.0946 1.409 1.0946 1.4123 1.0963 1.4123 1.0963 1.411 1.0935 1.411 1.0935 1.4151 1.0956 1.4151 1.0956 1.0952 1.0953 1.4138 1.0958 1.4138 1.0958 1.4145 1.0958 1.4145 1.0958 1.0958 1.0958 -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 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 2 1 5 5 7 6 6 8 3 3 13 4 4 14 1 1 3 2 2 4 3 3 17 4 4 18 7 7 19 8 8 20 5 5 21 6 6 22 5 5 23 6 6 24 9 9 19 10 10 20 11 11 17 12 12 18 13 13 25 14 14 26 15 15 25 16 16 26 21 21 23 22 22 24 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 7 8 7 9 9 8 10 10 13 15 15 14 16 16 3 11 11 4 12 12 17 27 27 18 28 28 19 29 29 20 30 30 21 31 31 22 32 32 23 33 33 24 34 34 19 35 35 20 36 36 17 37 37 18 38 38 25 39 39 26 40 40 25 41 41 26 42 42 23 43 43 24 44 44 103.4985 103.4954 124.7897 117.9476 117.2607 124.7921 117.9446 117.2612 119.578 121.8705 118.4878 119.5694 121.8754 118.4919 121.7134 117.4422 120.6077 121.7007 117.4554 120.6082 122.0264 118.2443 119.6947 122.0255 118.2454 119.6947 120.891 118.7113 120.3976 120.8898 118.7131 120.3971 120.8719 119.3482 119.761 120.8715 119.3471 119.7627 120.663 119.7869 119.5465 120.6589 119.7886 119.5489 119.9199 119.7739 120.3051 119.9193 119.7755 120.3042 119.2729 120.0463 120.6722 119.2747 120.0453 120.6715 120.1135 119.7505 120.1353 120.1113 119.7513 120.1367 120.3952 119.327 120.2773 120.3957 119.3276 120.2763 119.4666 120.2541 120.2793 119.4687 120.2546 120.2767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 2 2 1 1 7 7 9 9 5 5 9 9 5 5 7 7 8 8 10 10 6 6 10 10 6 6 8 8 3 3 15 15 3 3 13 13 4 4 16 16 4 4 14 14 1 1 3 3 2 2 4 4 3 3 27 27 4 4 28 28 7 7 29 29 8 8 30 30 5 5 31 31 6 6 32 32 5 5 33 33 6 6 34 34 9 9 35 35 10 10 36 36 13 13 39 39 14 14 40 40 15 15 41 41 16 16 42 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 2 7 7 8 8 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 19 19 19 19 20 20 20 20 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 8 3 11 4 12 13 15 13 15 1 11 1 11 17 27 17 27 14 16 14 16 2 12 2 12 18 28 18 28 21 31 21 31 23 33 23 33 22 32 22 32 24 34 24 34 19 29 19 29 20 30 20 30 19 35 19 35 20 36 20 36 17 37 17 37 18 38 18 38 25 39 25 39 26 40 26 40 25 41 25 41 26 42 26 42 11 37 11 37 12 38 12 38 23 43 23 43 24 44 24 44 21 43 21 43 22 44 22 90.9416 -119.5869 65.9717 -119.6412 65.9072 -131.0137 51.9347 48.4508 -128.6008 5.992 -179.7402 -173.4758 0.7919 179.1428 1.2883 -1.352 -179.2064 -131.0231 51.9163 48.4368 -128.6237 5.9808 -179.7403 -173.4825 0.7964 179.1452 1.2859 -1.3538 -179.213 -177.6635 3.9248 -0.5122 -178.9239 177.2823 -2.0233 0.1996 -179.106 -177.6595 3.9223 -0.4997 -178.9178 177.276 -2.0395 0.1849 -179.1306 175.0548 -4.8358 0.5487 -179.3419 175.0606 -4.829 0.5452 -179.3444 0.5646 -179.0596 178.3888 -1.2354 0.5627 -179.0615 178.3918 -1.2324 -1.365 179.6926 178.5237 -0.4187 -1.3653 179.6915 178.5224 -0.4208 0.4472 -179.2396 178.8523 -0.8345 0.4457 -179.2421 178.8573 -0.8305 0.1787 -179.5685 179.486 -0.2612 0.1844 -179.5656 179.5016 -0.2485 0.815 179.7506 -179.5629 -0.6273 0.8179 179.7543 -179.5599 -0.6235 -0.0605 179.9168 179.625 -0.3976 -0.0684 179.9144 179.6183 -0.3989 -0.2499 179.7728 179.4949 -0.4824 -0.2442 179.7731 179.5035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 352.38679999999977 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3.820175 6.365997 2.829631 7.478431 1.409228 7.299906 2.436712 7.052091 4.407405 4.626706 4.896959 8.278973 0.000000 4.126209 4.961654 2.871150 6.136219 4.365363 5.555286 2.460027 5.933287 2.444945 7.341753 1.408958 6.972651 5.190071 6.621373 5.277298 4.233876 1.415095 8.196823 0.000000 4.961016 4.126257 6.134493 2.871116 5.552313 4.365351 5.932426 2.459995 7.340262 2.444933 6.972686 1.408962 6.617481 5.189865 4.230569 5.277403 8.196102 1.415084 8.032809 0.000000 5.307356 7.014666 3.825881 7.050404 2.464880 7.711097 4.962234 6.588342 4.390887 7.286285 6.225025 6.378531 1.412326 9.047456 2.823916 7.264298 5.779144 7.092140 6.578600 6.629791 0.000000 7.015911 5.307265 7.052611 3.825828 7.711936 2.464878 6.590867 4.962305 7.289435 4.390612 6.382500 6.225009 9.048476 1.412327 7.263473 2.823991 7.096544 5.778870 6.634708 6.578422 9.865708 0.000000 4.476831 5.515479 3.841121 5.016965 2.460200 5.955302 4.601390 4.608520 4.838210 5.039907 5.977642 4.218223 2.818203 7.228602 1.411024 5.901522 6.156775 4.684438 6.644987 4.248554 2.442753 8.254765 0.000000 5.517097 4.476450 5.020000 3.841148 5.957355 2.460148 4.611453 4.601480 5.043796 4.838226 4.222121 5.977725 7.231115 2.818199 5.902023 1.411033 4.689194 6.156831 4.253447 6.645042 8.256591 2.442786 7.116943 0.000000 5.347450 6.726930 4.346431 6.409062 2.851065 7.272411 5.322139 5.978138 5.139883 6.425038 6.684168 5.558393 2.448890 8.556056 2.451821 7.083799 6.536236 6.033733 7.209860 5.575540 1.413794 9.514872 1.414486 8.211577 0.000000 6.728501 5.347274 6.411941 4.346390 7.274092 2.851004 5.981093 5.322226 6.428933 5.139695 5.562652 6.684198 8.558163 2.448851 7.083763 2.451854 6.038821 6.536071 5.580946 7.209767 9.516111 1.413780 8.210804 1.414507 9.366102 0.000000 5.032783 6.386994 2.170508 6.553207 2.669423 6.389569 3.429761 6.496119 1.095638 7.252934 3.902509 7.126768 2.794796 7.593773 3.834085 5.314248 2.171648 7.813706 3.436251 7.751133 4.000049 7.873892 4.779638 5.702502 4.855511 7.031382 0.000000 6.387364 5.032567 6.553267 2.170516 6.388354 2.669390 6.496803 3.429780 7.253447 1.095637 7.128471 3.902529 7.592080 2.794396 5.311998 3.834284 7.815111 2.171652 7.753135 3.436239 7.871161 3.999634 5.698916 4.779645 7.027817 4.855230 7.573494 0.000000 2.876461 3.377748 3.457053 5.398027 4.759013 5.027379 2.168913 4.845447 3.901402 6.764991 1.094614 5.855384 5.827057 6.111085 5.310231 4.030253 3.434097 7.516713 2.178097 7.123538 7.102243 6.355512 6.683660 4.393167 7.476184 5.602838 4.996954 7.380019 0.000000 3.376577 2.876735 5.396088 3.457065 5.024575 4.759073 4.844166 2.168914 6.763254 3.901425 5.854854 1.094617 6.107556 5.827052 4.027627 5.310286 7.515539 3.434106 7.122934 2.178098 6.351390 7.102310 4.389693 6.683780 5.598700 7.476294 7.377959 4.996977 5.825668 0.000000 4.820416 6.768754 2.720562 7.320022 2.179500 7.631514 3.918634 6.849978 2.847561 7.912561 4.878119 7.021026 1.096326 8.990862 3.436167 6.824873 4.074196 8.053836 4.956845 7.620595 2.175722 9.573898 3.914401 7.572581 3.440290 8.941856 2.516360 8.474929 5.835642 6.965931 0.000000 6.769286 4.820324 7.320919 2.720379 7.630895 2.179490 6.851493 3.918554 7.914232 2.847057 7.024024 4.877925 8.990033 1.096326 6.822807 3.436187 8.056744 4.073680 7.624218 4.956455 9.571898 2.175741 7.569190 3.914397 8.938723 3.440270 8.476070 2.515677 6.969363 5.835528 9.714555 0.000000 2.993954 3.547003 2.772629 3.160789 2.180864 3.950628 3.058170 2.756631 3.937211 3.655388 4.311322 2.946906 3.436643 5.311449 1.093465 3.836708 4.969073 3.799386 5.124731 3.472087 3.917305 6.305648 2.169875 5.121210 3.438277 6.231390 4.302611 4.399540 4.898498 3.345856 4.344691 5.774060 0.000000 3.548069 2.992915 3.162907 2.772767 3.952297 2.180875 2.758451 3.058122 3.657631 3.937607 2.948648 4.311382 5.313306 3.436691 3.837473 1.093469 3.801532 4.969503 3.474020 5.124991 6.307145 3.917387 5.121720 2.169913 6.232359 3.438330 4.401619 4.303129 3.347027 4.898468 5.776310 4.344704 3.055222 0.000000 5.761656 6.769171 3.464645 7.316821 4.676486 6.692115 3.925160 7.350953 2.172462 8.287904 3.433534 8.313648 5.077250 7.690020 5.781362 5.329688 1.095590 9.142795 2.183450 9.152827 6.401067 7.572382 6.968871 5.155193 7.242826 6.406928 2.496109 8.520208 4.346841 8.574794 4.615736 8.725911 5.904215 4.624618 0.000000 6.768936 5.761603 7.315616 3.464650 6.689550 4.676490 7.350614 3.925159 8.286976 2.172485 8.314283 3.433540 7.686449 5.076933 5.326590 5.781584 9.142755 1.095590 9.153540 2.183430 7.567546 6.400729 5.150238 6.968949 6.401378 7.242626 8.518671 2.496140 8.575960 4.346831 8.722687 4.615146 4.622618 5.904757 9.960438 0.000000 4.968628 5.566221 3.966380 6.816718 5.460503 6.064382 3.450306 6.675118 3.441687 8.069807 2.174868 7.797922 6.256647 6.974692 6.350420 4.712675 2.187084 9.012720 1.095249 8.892027 7.652765 6.793048 7.727083 4.439294 8.303911 5.627342 4.346453 8.424106 2.511232 7.953390 5.957151 8.009196 6.137767 4.144887 2.526674 9.981363 0.000000 5.565330 4.968740 6.814545 3.966350 6.060952 5.460495 6.673877 3.450273 8.067800 3.441676 7.797547 2.174864 6.970050 6.256440 4.709256 6.350530 9.011484 2.187068 8.891558 1.095252 6.787244 7.652580 4.434080 7.727147 5.621139 8.303818 8.421549 4.346441 7.953629 2.511215 8.004707 5.956755 4.143237 6.138036 9.980103 2.526637 9.786795 0.000000 6.244419 8.056828 4.696033 8.143674 3.453549 8.787925 5.861248 7.675192 5.080369 8.349959 7.059751 7.424705 2.175185 10.117816 3.919688 8.300868 6.426340 8.114928 7.313624 7.640926 1.095813 10.906123 3.438488 9.240919 2.180643 10.513037 4.558602 8.910775 7.954803 7.346427 2.500330 10.650751 5.013101 7.333565 6.939010 8.534946 8.357812 7.723960 0.000000 8.058041 6.244401 8.145889 4.695958 8.788669 3.453554 7.677758 5.861307 8.353215 5.080012 7.428840 7.059702 10.118726 2.175195 8.299860 3.919764 8.119574 6.425957 7.646119 7.313370 10.905904 1.095814 9.238777 3.438526 10.511470 2.180647 8.913603 4.558062 7.350783 7.954851 10.652723 2.500373 7.331930 5.013183 8.540143 6.938522 7.730211 8.357539 11.945091 0.000000 4.957374 5.612413 4.716668 4.753988 3.446740 5.869110 5.311992 4.410225 5.754669 4.514348 6.668055 3.795109 3.913944 7.041371 2.169435 6.074060 7.019174 3.917895 7.417466 3.504869 3.439322 8.176840 1.095812 7.355722 2.182788 8.319258 5.736387 5.181201 7.281432 4.064511 5.010167 7.227870 2.486973 5.441605 7.847801 4.251996 8.476288 3.561776 4.349733 9.097499 0.000000 5.614268 4.956945 4.757725 4.716743 5.872040 3.446704 4.413492 5.312117 4.519112 5.754785 3.799081 6.668203 7.045010 3.913941 6.075377 2.169449 3.923506 7.019350 3.510233 7.417626 8.179902 3.439338 7.356750 1.095812 8.321229 2.182795 5.185767 5.736513 4.067626 7.281608 7.232449 5.010162 5.441702 2.487033 4.257833 7.848022 3.567216 8.476465 9.100977 4.349750 7.743325 0.000000 6.306746 7.608427 5.442194 7.137270 3.946896 8.093229 6.398784 6.727838 6.204424 6.977335 7.770909 6.141384 3.443024 9.323896 3.444976 8.016463 7.607059 6.412198 8.304491 5.957375 2.181933 10.333907 2.182827 9.166830 1.095834 10.267800 5.851173 7.550069 8.543218 6.163570 4.346356 9.619841 4.342328 7.217251 8.279778 6.620964 9.398178 5.824425 2.516068 11.295556 2.519529 9.323731 0.000000 7.610144 6.306613 7.140503 5.442153 8.095291 3.946836 6.731027 6.398885 6.981732 6.204219 6.145889 7.770952 9.326550 3.442999 8.016692 3.444989 6.417898 7.606874 5.963274 8.304394 10.335696 2.181927 9.166366 2.182819 10.268234 1.095835 7.554215 5.850860 6.167881 8.543353 9.623645 4.346362 7.216428 4.342360 6.627335 8.279545 5.831298 9.398080 11.297765 2.516087 9.321992 2.519489 11.184834 0.000000 0.2231480 0.1612600 0.1220983 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= 302 302 302 302 302 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 20100 NPrTT= 101174 LenC2= 17387 LenP2D= 52876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 7.26D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 303 303 304 304 304 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1719.62175460683 -1719.70770645970 -0.085951852874 -1719.95589314082 -0.248186681120 -1719.97610182914 -0.020208688317 -1720.00642329075 -0.030321461605 -1720.01066643093 -0.004243140187 -1720.01082298999 -0.000156559056 -1720.01091698145 -0.000093991462 -1720.01092235622 -0.000005374767 -1720.01099220950 -0.000069853281 -1720.01100464007 -0.000012430570 -1720.01100248484 0.000002155232 -1720.01100513108 -0.000002646243 -1720.01100515410 -0.000000023014 -1720.01100515496 -0.000000000869 -1720.01100515506 -0.000000000096 -1720.01100515517 -0.000000000106 -1720.01100515518 -0.000000000018 -1720.01100516 18 1.714578396219e+03 -9.152231632125e+03 3.160333890465e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 939524096 MDV= 939323979 LenX= 939323979 LenY= 939226194 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. 3.04933755e-03 2.62383787e-03 -9.90004251e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 6 6 6 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 -0.070859804 -0.008280082 0.034292334 0.070674023 0.008125751 0.034756494 -0.006279570 0.001066081 -0.006964228 0.006312158 -0.001032144 -0.006945765 0.003204607 -0.005201120 -0.000314579 -0.003209522 0.005217343 -0.000273885 0.005947069 -0.013523684 -0.011194331 -0.005861963 0.013587936 -0.011150816 -0.003690978 -0.001498166 -0.005171044 0.003713561 0.001507650 -0.005148379 0.006816640 -0.007766615 0.003831331 -0.006826689 0.007744956 0.003831666 -0.002779271 -0.004528588 0.000745607 0.002773514 0.004528439 0.000789053 0.005318588 0.001716139 -0.002593011 -0.005294465 -0.001712059 -0.002655911 0.000744234 -0.008761509 -0.008343036 -0.000698027 0.008813645 -0.008301305 0.007008648 -0.006824625 0.002754102 -0.007033327 0.006811744 0.002745739 -0.010174338 -0.001178602 0.002580965 0.010158103 0.001157906 0.002651382 0.002630180 0.008412885 -0.004291036 -0.002602820 -0.008385676 -0.004358015 -0.006378125 0.007560241 -0.001351401 0.006378678 -0.007555789 -0.001356322 -0.002443773 0.001058543 -0.002930184 0.002460462 -0.001043859 -0.002920808 0.000382251 0.001367481 0.001871593 -0.000394123 -0.001369277 0.001861877 -0.000897552 -0.004329993 0.001848191 0.000888258 0.004314841 0.001879177 0.002384249 0.000059021 -0.001442283 -0.002389347 -0.000072983 -0.001482925 0.000147029 -0.003141488 -0.003016080 -0.000131072 0.003154177 -0.002999245 0.002946367 -0.003788772 0.000674917 -0.002948942 0.003786317 0.000678804 -0.004911467 -0.000465893 0.001276447 0.004903816 0.000456932 0.001310059 0.001571442 0.003828636 -0.001823558 -0.001560928 -0.003817798 -0.001855214 -0.003584961 0.004142702 -0.000747651 0.003587186 -0.004140645 -0.000748723 0.070859804 0.010799241 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1720.04850045522 -1720.04852215619 -0.000021700976 -1720.04852142263 0.000000733565 -1720.04852234921 -0.000000926580 -1720.04852236585 -0.000000016638 -1720.04852237241 -0.000000006561 -1720.04852237279 -0.000000000377 -1720.04852237274 0.000000000048 -1720.04852237280 -0.000000000058 -1720.04852237 9 1.712827954604e+03 -8.917981949794e+03 3.044156758187e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 939524096 MDV= 939323979 LenX= 939323979 LenY= 939226194 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 -88.101954 -88.101951 -9.946034 -9.946026 -9.934042 -9.934033 -9.920146 -9.920136 -9.919395 -9.919386 -9.919262 -9.919260 -9.918500 -9.918493 -9.916862 -9.916855 -9.906795 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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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 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 0.74115 1.22717 0.98020 1.00611 1.08483 0.95226 1.79018 1.79954 1.80200 0.21333 0.21089 0.21079 0.56935 0.71021 0.73916 0.58885 0.62334 0.68999 0.74115 1.22717 0.98020 1.00611 1.08482 0.95232 1.79022 1.79941 1.80209 0.21331 0.21091 0.21078 0.56991 0.70856 0.74028 0.58899 0.61958 0.69359 1.17440 0.81378 0.75560 0.46230 0.83241 0.89249 0.85878 0.08085 -0.08911 -0.19631 1.17440 0.81379 0.75560 0.46226 0.83318 0.89289 0.85762 0.07857 -0.09062 -0.19261 1.17435 0.81385 0.75180 0.46492 0.90037 0.90868 0.79153 -0.16109 -0.16484 0.21261 1.17435 0.81385 0.75180 0.46493 0.90070 0.90858 0.79130 -0.16192 -0.16433 0.21286 1.17445 0.81382 0.73507 0.70674 0.85821 0.84832 0.85129 0.26400 0.14503 0.07240 1.17445 0.81382 0.73506 0.70677 0.85881 0.84802 0.85104 0.26342 0.14414 0.07392 1.17440 0.81398 0.75334 0.55872 0.83977 0.87953 0.88968 0.20442 0.06164 0.20761 1.17440 0.81398 0.75334 0.55874 0.84072 0.87981 0.88845 0.20436 0.06119 0.20809 1.17443 0.81400 0.75812 0.51414 0.82948 0.87148 0.89832 0.16378 -0.05652 0.19412 1.17443 0.81400 0.75812 0.51410 0.83053 0.87196 0.89681 0.16372 -0.05747 0.19509 1.17439 0.81400 0.75170 0.55852 0.90042 0.93439 0.77506 0.06356 0.19817 0.23332 1.17439 0.81400 0.75170 0.55852 0.90080 0.93406 0.77500 0.06287 0.19860 0.23357 1.17440 0.81389 0.75628 0.55703 0.93616 0.90226 0.76715 0.21035 0.02668 0.20912 1.17440 0.81389 0.75627 0.55708 0.93671 0.90197 0.76691 0.21007 0.02733 0.20880 1.17442 0.81413 0.75634 0.53336 0.82162 0.90170 0.87817 0.11705 0.14188 0.09523 1.17442 0.81413 0.75634 0.53338 0.82247 0.90231 0.87673 0.11557 0.14230 0.09630 1.17441 0.81415 0.75549 0.53507 0.83772 0.90020 0.86827 0.18518 0.13392 0.04115 1.17441 0.81415 0.75549 0.53508 0.83857 0.90048 0.86715 0.18414 0.13279 0.04334 1.17441 0.81415 0.75450 0.52555 0.92365 0.90923 0.77224 0.15832 -0.03235 0.23398 1.17441 0.81415 0.75450 0.52554 0.92416 0.90897 0.77201 0.15802 -0.03167 0.23362 1.17441 0.81411 0.75523 0.52584 0.90232 0.93313 0.77024 -0.01909 0.15460 0.21995 1.17441 0.81411 0.75523 0.52584 0.90274 0.93280 0.77014 -0.01992 0.15502 0.22050 1.17442 0.81415 0.75512 0.53767 0.90920 0.92084 0.77082 0.05796 0.07221 0.23509 1.17442 0.81415 0.75513 0.53764 0.90972 0.92044 0.77068 0.05771 0.07213 0.23537 0.51493 0.22989 0.51493 0.22987 0.51266 0.22551 0.51266 0.22550 0.51613 0.23848 0.51613 0.23846 0.51545 0.22061 0.51545 0.22061 0.51528 0.25225 0.51528 0.25225 0.51483 0.24800 0.51482 0.24800 0.51616 0.25812 0.51616 0.25812 0.51558 0.25551 0.51558 0.25554 0.51603 0.25583 0.51603 0.25583 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 S S C C C 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 0.060641 0.060604 0.414806 0.414937 0.307839 0.307878 -0.469333 -0.469450 -0.383084 -0.383081 -0.161343 -0.161282 -0.403533 -0.403532 -0.353333 -0.353425 -0.233891 -0.233940 -0.245564 -0.245602 -0.233682 -0.233701 -0.230731 -0.230861 -0.247482 -0.247405 0.255189 0.255199 0.261835 0.261843 0.245392 0.245407 0.263937 0.263939 0.232474 0.232474 0.237174 0.237173 0.225717 0.225722 0.228906 0.228881 0.228145 0.228142 0.00000 2.70430580e-03 3.21405090e-03 -1.07205243e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0069 0.0082 -2.7249 2.7249 -154.1193 -138.7563 -173.3430 -2.7693 0.0453 0.1015 1.2869 16.6499 -17.9368 -2.7693 0.0453 0.1015 1.0103 0.7770 -112.4172 0.3289 0.4864 -88.7259 -0.2030 -0.0170 -60.6767 -14.9031 -6159.0508 -4224.9833 -1977.4382 -246.3847 -5.4416 -376.7820 -4.1406 -7.8109 -4.2118 -1838.9812 -1489.0092 -1053.9518 -1.0714 -2.6656 -98.3946 0 -1720.0485224 5.043E-9 1.499E-5 0.956798,12.3787651,-13.3355631,-2.0588993,0.0336541,0.0754308 C01 [X(C24H18S2)] 0.0027043 0.0032141 -1.0720524 @ 0.000025990 0.000063052 0.000004902 -0.000031982 -0.000057009 0.000045513 0.000003487 0.000011493 0.000017531 -0.000001102 -0.000013453 0.000013478 -0.000031790 -0.000006460 -0.000001570 0.000009292 0.000021258 0.000021020 0.000022672 -0.000052547 -0.000032507 -0.000000900 0.000042031 -0.000056533 0.000002892 -0.000006318 -0.000006334 -0.000003977 0.000016037 0.000004497 0.000003580 0.000016672 0.000009479 -0.000001546 -0.000002982 0.000014748 0.000018536 -0.000012810 0.000000605 -0.000017536 0.000006986 -0.000010263 0.000016886 0.000005616 -0.000005683 -0.000005215 -0.000017651 -0.000010341 0.000004594 -0.000008394 0.000004578 0.000002611 0.000006833 -0.000001944 -0.000003177 -0.000001577 -0.000013271 -0.000006672 0.000000258 -0.000010827 -0.000009088 0.000009143 -0.000007311 0.000003693 -0.000001204 -0.000004094 0.000011322 -0.000001280 0.000016690 -0.000013463 0.000004197 0.000016624 -0.000011725 -0.000021993 -0.000007912 0.000015098 0.000014796 -0.000002759 0.000003651 0.000000634 0.000001639 -0.000007030 -0.000001112 -0.000001786 0.000004226 -0.000002238 0.000002022 -0.000004870 0.000002307 -0.000000665 0.000002192 -0.000008524 0.000000280 0.000001224 0.000006777 -0.000000151 -0.000008667 -0.000004867 0.000004192 0.000003016 -0.000004237 -0.000007230 0.000008265 -0.000002191 0.000001237 -0.000006787 0.000000975 -0.000001314 0.000007473 -0.000001474 0.000000720 -0.000006023 0.000000459 0.000002516 -0.000001927 -0.000007909 0.000003561 0.000001380 0.000006419 0.000002625 -0.000003695 -0.000001421 -0.000001203 0.000003923 0.000000276 -0.000002914 -0.000002674 -0.000005037 -0.000000438 0.000003848 0.000006470 -0.000001407 352.38679999999977 AuxInfo=1/0/N:25,26,21,23,22,24,17,18,19,20,13,15,14,16,9,10,11,12,5,6,3,4,7,8,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:44SSC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s1s3;s2s4;s3;s4;s7;s8;s5;s6;s5;s6;s9;s10;s11s17;s12s18;s13;s14;s15;s16;s21s23;s22s24;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000268517 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C24H18S2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 352.38679999999977 0 1 AuxInfo=1/0/N:25,26,21,23,22,24,17,18,19,20,13,15,14,16,9,10,11,12,5,6,3,4,7,8,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:44SSC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s1s3;s2s4;s3;s4;s7;s8;s5;s6;s5;s6;s9;s10;s11s17;s12s18;s13;s14;s15;s16;s21s23;s22s24;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8588.inp" -scrdir="/scratch/" chk=000268517-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 000268517 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 32 32 12 12 12 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 31.9720718 31.9720718 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000195 0.000067 0.076823 0.026108 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.291811e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2440.9486324079 312 720 312 97 97 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 44 44 44 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 0 352.38679999999977 AuxInfo=1/0/N:25,26,21,23,22,24,17,18,19,20,13,15,14,16,9,10,11,12,5,6,3,4,7,8,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:44SSC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s1s3;s2s4;s3;s4;s7;s8;s5;s6;s5;s6;s9;s10;s11s17;s12s18;s13;s14;s15;s16;s21s23;s22s24;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325501 0.000000 2.866329 4.377145 0.000000 4.377443 2.866096 5.080530 0.000000 3.274271 4.855383 1.496326 5.160312 0.000000 4.856206 3.273967 5.161438 1.496351 5.594828 0.000000 1.842670 3.286923 1.431084 4.683057 2.594336 4.709082 0.000000 3.286797 1.842593 4.682437 1.431096 4.707511 2.594396 4.083424 0.000000 4.162860 5.489734 1.425606 5.980082 2.504162 5.767256 2.439120 5.823558 0.000000 5.489886 4.162693 5.979702 1.425603 5.765615 2.504142 5.823885 2.439133 6.853853 0.000000 2.796269 3.690312 2.475794 5.282187 3.879102 4.936778 1.419021 4.832909 2.807003 6.558172 0.000000 3.689581 2.796372 5.280617 2.475789 4.934172 3.879133 4.832068 1.418998 6.556859 2.807022 5.807161 0.000000 4.393379 6.200410 2.521804 6.519515 1.421501 6.979494 3.728794 6.053677 3.043632 7.003776 4.904002 6.116680 0.000000 6.201262 4.393223 6.520921 2.521717 6.979532 1.421504 6.055560 3.728803 7.005940 3.043345 6.119923 4.903932 8.346225 0.000000 3.342497 4.434745 2.549654 4.242762 1.420355 4.976643 3.235566 3.807332 3.664717 4.626501 4.588228 3.811300 2.442155 6.333739 0.000000 4.435973 3.341920 4.244863 2.549726 4.977875 1.420343 3.809515 3.235610 4.629077 3.664867 3.814179 4.588291 6.335171 2.442198 4.716348 0.000000 4.666524 5.739006 2.479726 6.453321 3.820182 5.948979 2.829632 6.366300 1.409222 7.479277 2.436695 7.299251 4.407684 7.055379 4.896788 4.629805 0.000000 5.738778 4.666470 6.452181 2.479717 5.946522 3.820175 6.365997 2.829631 7.478431 1.409227 7.299906 2.436713 7.052091 4.407405 4.626706 4.896959 8.278973 0.000000 4.126210 4.961655 2.871150 6.136220 4.365363 5.555286 2.460028 5.933287 2.444945 7.341753 1.408959 6.972651 5.190071 6.621374 5.277298 4.233876 1.415094 8.196823 0.000000 4.961016 4.126257 6.134493 2.871117 5.552313 4.365351 5.932426 2.459995 7.340262 2.444932 6.972685 1.408963 6.617481 5.189866 4.230568 5.277404 8.196102 1.415085 8.032809 0.000000 5.307357 7.014667 3.825881 7.050405 2.464880 7.711097 4.962234 6.588343 4.390887 7.286285 6.225025 6.378531 1.412326 9.047456 2.823916 7.264299 5.779144 7.092141 6.578600 6.629792 0.000000 7.015912 5.307265 7.052611 3.825827 7.711936 2.464878 6.590867 4.962305 7.289436 4.390612 6.382499 6.225009 9.048476 1.412326 7.263472 2.823991 7.096544 5.778869 6.634709 6.578422 9.865708 0.000000 4.476831 5.515480 3.841121 5.016965 2.460200 5.955301 4.601390 4.608520 4.838211 5.039907 5.977642 4.218223 2.818204 7.228602 1.411024 5.901523 6.156775 4.684437 6.644987 4.248553 2.442754 8.254765 0.000000 5.517098 4.476450 5.020000 3.841148 5.957355 2.460147 4.611453 4.601480 5.043797 4.838226 4.222121 5.977725 7.231115 2.818198 5.902023 1.411032 4.689194 6.156830 4.253448 6.645042 8.256591 2.442785 7.116943 0.000000 5.347450 6.726930 4.346431 6.409062 2.851064 7.272410 5.322139 5.978139 5.139883 6.425038 6.684168 5.558393 2.448890 8.556056 2.451822 7.083799 6.536236 6.033733 7.209860 5.575540 1.413794 9.514872 1.414486 8.211577 0.000000 6.728502 5.347275 6.411941 4.346390 7.274093 2.851004 5.981093 5.322226 6.428934 5.139695 5.562652 6.684198 8.558164 2.448851 7.083763 2.451854 6.038821 6.536071 5.580947 7.209766 9.516111 1.413780 8.210804 1.414507 9.366102 0.000000 5.032784 6.386995 2.170508 6.553207 2.669423 6.389569 3.429760 6.496119 1.095638 7.252934 3.902510 7.126768 2.794796 7.593773 3.834085 5.314248 2.171648 7.813706 3.436251 7.751133 4.000049 7.873892 4.779638 5.702503 4.855511 7.031383 0.000000 6.387365 5.032567 6.553268 2.170515 6.388355 2.669390 6.496803 3.429780 7.253448 1.095637 7.128471 3.902529 7.592081 2.794396 5.311998 3.834285 7.815111 2.171651 7.753136 3.436239 7.871162 3.999634 5.698916 4.779645 7.027817 4.855230 7.573494 0.000000 2.876462 3.377749 3.457053 5.398028 4.759014 5.027380 2.168913 4.845448 3.901402 6.764992 1.094614 5.855384 5.827057 6.111085 5.310231 4.030254 3.434097 7.516713 2.178097 7.123539 7.102243 6.355513 6.683660 4.393168 7.476185 5.602839 4.996954 7.380020 0.000000 3.376577 2.876734 5.396088 3.457065 5.024576 4.759072 4.844166 2.168913 6.763255 3.901424 5.854853 1.094617 6.107557 5.827052 4.027627 5.310287 7.515538 3.434106 7.122934 2.178098 6.351391 7.102309 4.389693 6.683780 5.598701 7.476294 7.377959 4.996977 5.825667 0.000000 4.820416 6.768754 2.720562 7.320022 2.179499 7.631513 3.918634 6.849978 2.847561 7.912560 4.878119 7.021026 1.096326 8.990862 3.436167 6.824873 4.074195 8.053835 4.956845 7.620595 2.175722 9.573897 3.914402 7.572581 3.440290 8.941856 2.516360 8.474929 5.835642 6.965931 0.000000 6.769286 4.820323 7.320919 2.720378 7.630895 2.179490 6.851493 3.918554 7.914232 2.847058 7.024023 4.877925 8.990034 1.096326 6.822807 3.436187 8.056744 4.073680 7.624218 4.956456 9.571898 2.175740 7.569190 3.914396 8.938723 3.440270 8.476070 2.515677 6.969364 5.835528 9.714555 0.000000 2.993955 3.547004 2.772629 3.160788 2.180865 3.950627 3.058170 2.756631 3.937212 3.655388 4.311322 2.946906 3.436644 5.311449 1.093465 3.836708 4.969073 3.799385 5.124731 3.472086 3.917305 6.305648 2.169875 5.121210 3.438277 6.231390 4.302611 4.399540 4.898499 3.345856 4.344691 5.774060 0.000000 3.548070 2.992916 3.162907 2.772768 3.952298 2.180874 2.758451 3.058122 3.657631 3.937607 2.948648 4.311383 5.313307 3.436691 3.837473 1.093469 3.801531 4.969503 3.474020 5.124991 6.307145 3.917387 5.121720 2.169913 6.232360 3.438330 4.401619 4.303130 3.347028 4.898468 5.776310 4.344704 3.055223 0.000000 5.761657 6.769172 3.464644 7.316821 4.676486 6.692115 3.925160 7.350953 2.172462 8.287904 3.433534 8.313648 5.077250 7.690020 5.781362 5.329688 1.095590 9.142795 2.183449 9.152827 6.401067 7.572382 6.968872 5.155193 7.242826 6.406929 2.496109 8.520209 4.346841 8.574794 4.615736 8.725911 5.904215 4.624618 0.000000 6.768936 5.761603 7.315616 3.464651 6.689550 4.676490 7.350614 3.925160 8.286977 2.172485 8.314283 3.433540 7.686449 5.076934 5.326590 5.781585 9.142755 1.095591 9.153540 2.183431 7.567547 6.400728 5.150237 6.968949 6.401377 7.242626 8.518671 2.496140 8.575961 4.346831 8.722687 4.615146 4.622617 5.904757 9.960438 0.000000 4.968629 5.566221 3.966381 6.816719 5.460504 6.064382 3.450307 6.675118 3.441687 8.069807 2.174868 7.797922 6.256648 6.974692 6.350420 4.712675 2.187084 9.012720 1.095249 8.892027 7.652765 6.793049 7.727084 4.439294 8.303911 5.627343 4.346454 8.424107 2.511232 7.953390 5.957150 8.009196 6.137768 4.144887 2.526674 9.981363 0.000000 5.565330 4.968740 6.814545 3.966350 6.060952 5.460495 6.673877 3.450273 8.067801 3.441675 7.797547 2.174864 6.970050 6.256440 4.709256 6.350531 9.011484 2.187068 8.891559 1.095252 6.787244 7.652579 4.434080 7.727147 5.621139 8.303818 8.421549 4.346441 7.953630 2.511216 8.004707 5.956754 4.143236 6.138036 9.980103 2.526636 9.786795 0.000000 6.244418 8.056828 4.696033 8.143674 3.453548 8.787925 5.861247 7.675192 5.080369 8.349959 7.059751 7.424705 2.175184 10.117816 3.919688 8.300868 6.426340 8.114927 7.313624 7.640925 1.095812 10.906122 3.438488 9.240919 2.180643 10.513037 4.558601 8.910776 7.954803 7.346427 2.500331 10.650751 5.013101 7.333565 6.939010 8.534946 8.357812 7.723959 0.000000 8.058041 6.244401 8.145889 4.695957 8.788669 3.453554 7.677757 5.861306 8.353215 5.080012 7.428839 7.059702 10.118726 2.175194 8.299860 3.919763 8.119574 6.425956 7.646119 7.313369 10.905904 1.095813 9.238777 3.438525 10.511469 2.180646 8.913603 4.558062 7.350783 7.954850 10.652722 2.500372 7.331929 5.013182 8.540143 6.938522 7.730210 8.357539 11.945090 0.000000 4.957374 5.612413 4.716668 4.753988 3.446740 5.869110 5.311992 4.410225 5.754670 4.514348 6.668054 3.795109 3.913945 7.041371 2.169435 6.074060 7.019173 3.917895 7.417466 3.504869 3.439323 8.176839 1.095812 7.355722 2.182788 8.319258 5.736387 5.181202 7.281432 4.064511 5.010167 7.227870 2.486972 5.441606 7.847801 4.251995 8.476288 3.561776 4.349732 9.097499 0.000000 5.614269 4.956946 4.757725 4.716743 5.872041 3.446704 4.413492 5.312117 4.519112 5.754785 3.799080 6.668203 7.045010 3.913940 6.075376 2.169448 3.923506 7.019349 3.510234 7.417626 8.179902 3.439338 7.356750 1.095812 8.321229 2.182795 5.185767 5.736513 4.067627 7.281607 7.232449 5.010162 5.441701 2.487032 4.257833 7.848022 3.567216 8.476465 9.100977 4.349749 7.743324 0.000000 6.306746 7.608428 5.442193 7.137270 3.946895 8.093228 6.398784 6.727838 6.204424 6.977334 7.770909 6.141384 3.443024 9.323896 3.444976 8.016463 7.607058 6.412198 8.304491 5.957375 2.181933 10.333907 2.182827 9.166830 1.095833 10.267800 5.851173 7.550069 8.543218 6.163570 4.346356 9.619841 4.342328 7.217251 8.279778 6.620964 9.398178 5.824425 2.516067 11.295556 2.519529 9.323730 0.000000 7.610145 6.306613 7.140503 5.442153 8.095292 3.946836 6.731027 6.398885 6.981732 6.204219 6.145889 7.770952 9.326550 3.442999 8.016691 3.444989 6.417898 7.606873 5.963274 8.304394 10.335696 2.181927 9.166366 2.182819 10.268234 1.095835 7.554216 5.850860 6.167881 8.543352 9.623644 4.346361 7.216428 4.342360 6.627336 8.279545 5.831298 9.398079 11.297765 2.516087 9.321992 2.519489 11.184834 0.000000 C24H18S2 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 0 352.38679999999977 AuxInfo=1/0/N:25,26,21,23,22,24,17,18,19,20,13,15,14,16,9,10,11,12,5,6,3,4,7,8,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:44SSC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s1s3;s2s4;s3;s4;s7;s8;s5;s6;s5;s6;s9;s10;s11s17;s12s18;s13;s14;s15;s16;s21s23;s22s24;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2231479 0.1612600 0.1220983 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= 20100 NPrTT= 101174 LenC2= 17387 LenP2D= 52876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 7.26D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 303 303 303 304 304 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1719.67897969386 -1719.52883065991 0.150149033952 -1719.87154407728 -0.342713417376 -1720.01615382818 -0.144609750897 -1720.03161987918 -0.015466050996 -1720.04781576030 -0.016195881124 -1720.04830288160 -0.000487121302 -1720.04852360859 -0.000220726988 -1720.04855496435 -0.000031355758 -1720.04855711181 -0.000002147457 -1720.04836262866 0.000194483151 -1720.04837853387 -0.000015905212 -1720.04837727861 0.000001255259 -1720.04837876770 -0.000001489096 -1720.04837878372 -0.000000016020 -1720.04837878488 -0.000000001160 -1720.04837878489 -0.000000000005 -1720.04837878507 -0.000000000179 -1720.04837879 18 1.712828761543e+03 -8.917983117036e+03 3.044157344299e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314926 IEndB= 314926 NGot= 402653184 MDV= 402452555 LenX= 402452555 LenY= 402354770 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652428 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= 770000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 9.74D+02 1.17D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 2.99D+02 3.51D+00. 132 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 1.77D+00 1.63D-01. 132 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 1.31D-03 3.10D-03. 104 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 1.63D-07 2.90D-05. 15 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 1.92D-11 2.74D-07. 3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 5.34D-15 5.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 650 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.191 -6.668 369.002 0.004 -0.009 204.124 628.780 10.290 770.166 0.008 0.004 426.291 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10422.200S Thu Mar 1 11:35:37 2018 -88.10195 -88.10194 -9.94602 -9.94602 -9.93403 -9.93402 -9.92013 -9.92012 -9.91939 -9.91938 -9.91925 -9.91925 -9.91849 -9.91849 -9.91684 -9.91683 -9.90679 -9.90679 -9.90655 -9.90655 -9.90635 -9.90635 -9.90444 -9.90443 -9.90337 -9.90336 -7.70103 -7.70103 -5.72535 -5.72533 -5.72038 -5.72038 -5.70897 -5.70896 -0.80171 -0.79920 -0.77318 -0.77305 -0.72807 -0.71285 -0.71025 -0.70266 -0.67361 -0.67343 -0.66398 -0.65995 -0.64815 -0.61189 -0.56844 -0.56835 -0.55649 -0.54830 -0.53686 -0.53392 -0.52196 -0.51764 -0.47635 -0.47229 -0.44985 -0.44671 -0.42440 -0.42375 -0.41901 -0.41530 -0.40040 -0.39798 -0.39623 -0.39314 -0.38014 -0.37955 -0.37816 -0.37468 -0.37125 -0.36188 -0.34678 -0.34370 -0.33342 -0.32734 -0.32468 -0.32167 -0.31546 -0.30744 -0.30407 -0.30204 -0.29839 -0.29542 -0.29388 -0.25253 -0.24975 -0.24644 -0.23513 -0.22755 -0.22394 -0.21767 -0.21753 -0.20346 -0.19385 -0.11779 -0.06413 -0.06142 -0.05107 -0.03866 -0.03668 -0.03568 -0.02271 -0.02073 0.01627 0.02599 0.07924 0.08164 0.09169 0.09647 0.10156 0.10228 0.11164 0.11680 0.11813 0.12685 0.12941 0.13063 0.13162 0.13304 0.13361 0.13808 0.13912 0.14254 0.14741 0.16195 0.16537 0.17400 0.19472 0.19787 0.19854 0.20293 0.20807 0.21195 0.21401 0.21946 0.22337 0.23868 0.24113 0.25187 0.25383 0.25559 0.26061 0.26678 0.27131 0.27716 0.28330 0.29061 0.29889 0.30421 0.31291 0.31294 0.31846 0.32097 0.32739 0.33325 0.34071 0.34549 0.34688 0.35084 0.35160 0.35794 0.35952 0.36419 0.36724 0.37057 0.37460 0.37492 0.37730 0.38157 0.38172 0.38807 0.38994 0.39306 0.39723 0.39931 0.40124 0.40140 0.41072 0.41167 0.42287 0.42625 0.43112 0.43323 0.43757 0.44253 0.44915 0.45090 0.45424 0.45438 0.46250 0.46317 0.47629 0.47835 0.48125 0.50249 0.50253 0.50603 0.50797 0.50919 0.51409 0.53963 0.55192 0.55290 0.57014 0.57706 0.57745 0.59465 0.60750 0.60867 0.61027 0.61532 0.62093 0.62495 0.62794 0.62847 0.64015 0.64638 0.65153 0.65464 0.66118 0.67040 0.67882 0.68613 0.69495 0.69897 0.71918 0.75610 0.76150 0.78295 0.79427 0.79809 0.81548 0.84453 0.88265 0.89315 0.90527 0.90550 0.92535 0.92740 0.94082 0.94774 0.94783 0.95100 0.95567 0.96821 0.99647 0.99761 1.00267 1.01538 1.02576 1.04123 1.07753 1.09588 1.11752 1.12571 1.13326 1.13865 1.16887 1.17740 1.19812 1.20792 1.21051 1.21589 1.21839 1.25865 1.26861 1.28089 1.30540 1.33811 1.41110 1.41200 1.47576 1.48045 1.51006 1.53892 5.13234 5.14784 5.14962 5.19239 5.21113 5.21668 7.43502 7.48436 22.26657 22.27402 22.43076 22.43440 22.53098 22.53173 22.55345 22.55741 22.56868 22.57379 22.60833 22.61186 22.65150 22.65203 22.66570 22.67338 22.68258 22.69000 22.69850 22.70088 22.77014 22.77544 22.78888 22.79276 191.68192 191.72402 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 S S C C C 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 0.060741 0.060726 0.414897 0.415025 0.307775 0.307783 -0.469380 -0.469502 -0.383034 -0.383029 -0.161254 -0.161195 -0.403544 -0.403539 -0.353384 -0.353464 -0.233913 -0.233956 -0.245545 -0.245586 -0.233639 -0.233658 -0.230750 -0.230871 -0.247549 -0.247476 0.255219 0.255229 0.261797 0.261801 0.245380 0.245394 0.263890 0.263895 0.232460 0.232458 0.237141 0.237143 0.225698 0.225703 0.228895 0.228871 0.228174 0.228173 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 S S C C C C C C C C C C C C C C C C C C C C C C C C 0.060741 0.060726 0.414897 0.415025 0.307775 0.307783 -0.469380 -0.469502 -0.127815 -0.127800 0.100543 0.100607 -0.158164 -0.158145 -0.089495 -0.089569 -0.001453 -0.001497 -0.008404 -0.008443 -0.007941 -0.007955 -0.001855 -0.002000 -0.019376 -0.019303 0.00000 2.58788052e-04 -9.43023598e-05 -1.07246249e+00 3.24191417e+02 -6.66792751e+00 3.69001725e+02 3.50731710e-03 -8.85767024e-03 2.04123767e+02 -9.3689 -8.6901 -0.0011 -0.0009 0.0008 5.0338 6.5702 21.1358 33.3211 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.2078 21.0197 33.3206 44.0240 55.7119 63.4577 70.2489 81.0166 97.8761 99.1502 109.4862 164.0368 209.4334 213.5449 214.2048 275.1304 276.4961 305.0217 305.5815 356.1064 381.2990 397.6686 405.4803 405.7693 407.7323 408.2314 479.8060 480.8275 521.3579 523.0485 552.5745 553.3349 608.0863 608.1455 615.3222 615.4365 661.3264 661.7552 702.9383 704.5113 732.7444 733.4744 745.4382 746.1534 758.3616 758.9203 777.0650 778.8860 850.6536 851.6656 875.1212 876.1651 920.7872 921.9226 956.7426 957.3423 974.6741 975.4877 987.8335 987.8756 991.2458 991.5137 992.0767 992.2077 994.5759 994.9777 1014.8356 1017.7619 1032.8305 1033.1345 1063.4017 1064.5367 1080.2140 1081.8113 1119.8428 1120.6513 1171.5125 1171.6921 1173.4109 1173.4919 1191.2893 1192.5186 1247.1775 1247.8813 1282.9878 1283.2321 1315.0206 1317.4321 1352.5137 1352.8978 1372.2166 1372.2368 1410.7695 1411.2124 1433.5051 1434.1981 1449.7873 1449.8047 1489.1733 1489.8623 1555.9712 1556.4520 1583.9133 1584.2357 1591.1396 1591.2735 1610.2585 1610.4893 3122.0685 3122.1004 3128.6046 3128.6302 3130.7847 3130.9138 3140.5199 3140.6468 3143.7273 3143.8007 3153.3543 3153.4074 3158.1102 3158.2468 3167.7544 3167.8243 3171.1891 3171.3454 5.9210 5.1401 5.6264 4.8475 4.2524 5.1034 5.2681 4.6174 4.9086 6.0733 5.4126 4.7006 6.5376 6.6274 7.2943 5.6124 5.6269 5.1575 5.2301 7.8637 4.1852 5.9331 2.8622 2.9528 7.4713 8.0923 4.0361 3.8879 4.0129 4.0230 3.2188 3.2284 6.9403 6.9221 6.3776 6.3925 6.6161 6.5847 1.7870 1.7858 3.3071 3.2946 5.6783 5.6497 1.4408 1.4297 1.7317 1.7038 1.2423 1.2479 1.3682 1.3639 1.4044 1.3996 1.3939 1.3946 1.4075 1.3987 5.2862 5.0145 1.3626 1.8406 6.9650 3.1081 1.3221 1.3207 6.3096 5.9125 2.1635 2.1724 1.8430 1.8692 1.6402 1.6515 1.7103 1.7055 1.0524 1.0530 1.0637 1.0630 1.1152 1.1159 1.5627 1.5675 2.2877 2.2874 1.4024 1.3976 5.6766 5.6167 6.2550 6.1376 2.2062 2.2006 2.2887 2.2941 2.2562 2.2534 2.6437 2.6219 5.8357 5.8637 6.0745 6.0360 6.2046 6.2092 6.1443 6.1451 1.0849 1.0849 1.0856 1.0856 1.0880 1.0880 1.0898 1.0897 1.0934 1.0933 1.0948 1.0947 1.0973 1.0973 1.1007 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