Gaussian 09 GINC-KIMIK2080 CBGUSER 000002471 EM64L-G09RevD.01 10-Apr-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 344.25729999999976 0 1 AuxInfo=1/0/N:18,14,10,25,23,24,21,22,9,15,17,16,19,11,13,12,20,8,7,5,6,3,4,2,1/E:(5,6)(7,8)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:45SOO1O1OO1NNCCC3C3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s7;s9;s7;s2s11;s1s12;s10;s11;s15;s13s16;s14;s2;s5s6s16;s19;s19;s21;s22;s23s24;s9;s9;s10;s10;s7;s14;s14;s15;s17;s18;s18;s18;s8;s8;s21;s22;s23;s24;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11293.inp" -scrdir="/scratch/" chk=000002471.chk nprocshared=4 mem=4GB #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 000002471 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 14 14 14 15 15 16 16 17 18 18 18 19 19 21 21 22 22 23 23 24 24 25 3 4 8 13 12 19 20 45 20 9 11 30 38 39 10 26 27 14 28 29 12 15 13 17 18 31 32 16 33 17 20 34 35 36 37 21 22 23 40 24 41 25 42 25 43 44 1.4551 1.4552 1.7079 1.7496 1.3644 1.3832 1.3613 0.981 1.2354 1.443 1.3861 1.0124 1.0273 1.0274 1.5263 1.0971 1.0961 1.5308 1.0978 1.0975 1.4084 1.408 1.3949 1.3949 1.521 1.0961 1.0961 1.3948 1.0866 1.3949 1.4544 1.087 1.0947 1.0945 1.0947 1.384 1.3838 1.395 1.0849 1.3949 1.0858 1.3949 1.086 1.395 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 8 12 20 9 9 11 1 1 38 7 7 7 10 10 26 9 9 9 14 14 28 7 7 12 2 2 11 1 1 12 10 10 10 18 18 31 11 11 16 15 15 17 13 13 16 14 14 14 35 35 36 2 2 21 5 5 6 19 19 23 19 19 24 21 21 25 22 22 25 23 23 24 1 1 1 1 1 1 2 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 4 8 13 8 13 13 19 45 11 30 30 38 39 39 10 26 27 26 27 27 14 28 29 28 29 29 12 15 15 11 13 13 12 17 17 18 31 32 31 32 32 16 33 33 17 20 20 16 34 34 35 36 37 36 37 37 21 22 22 6 16 16 23 40 40 24 41 41 25 42 42 25 43 43 24 44 44 119.931 108.9172 108.2572 108.807 108.3806 100.8665 117.5712 111.8409 123.7413 118.2655 117.9119 117.6947 117.673 113.8647 110.7751 110.4713 109.7074 108.1495 109.5704 108.1103 112.6762 109.2611 109.4866 109.3006 109.5271 106.3926 121.5856 120.2693 118.1451 118.9854 120.0902 120.9244 120.9655 119.0408 119.9937 111.4121 109.7715 109.8093 109.3806 109.0924 107.2799 120.9352 118.8556 120.2048 119.9974 120.0029 119.9997 120.0043 120.2523 119.7416 110.9706 110.247 111.0169 108.1014 108.3135 108.0867 119.2064 119.2114 121.5821 122.0999 112.4807 125.4194 119.2157 122.4115 118.3695 119.2112 120.8999 119.889 119.9908 120.0205 119.9886 119.9987 119.9985 120.0028 120.0015 120.0006 119.9979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 13 13 3 3 4 4 8 8 19 19 12 12 45 45 11 11 11 30 30 30 9 9 30 30 7 7 7 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 7 7 15 15 7 7 12 12 2 2 11 11 1 1 12 12 10 10 10 31 31 31 32 32 32 11 11 33 33 15 15 20 20 15 15 17 17 2 2 22 22 2 2 21 21 19 19 40 40 19 19 41 41 21 21 42 42 22 22 43 43 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 8 8 8 8 8 8 13 13 13 13 13 13 12 12 19 19 20 20 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 38 39 38 39 38 39 12 17 12 17 12 17 11 13 21 22 6 16 10 26 27 10 26 27 12 15 12 15 14 28 29 14 28 29 14 28 29 18 31 32 18 31 32 18 31 32 2 13 2 13 16 33 16 33 1 17 1 17 16 34 16 34 35 36 37 35 36 37 35 36 37 17 20 17 20 13 34 13 34 5 6 5 6 23 40 23 40 24 41 24 41 25 42 25 42 25 43 25 43 24 44 24 44 23 44 23 44 137.3638 -4.9341 4.9943 -137.3037 -108.87 108.8321 24.3021 -155.7439 155.8517 -24.1943 -89.9622 89.9917 -59.9958 120.0565 -45.0062 135.0445 -0.0198 -179.966 -162.5417 -42.7241 76.3648 20.8113 140.629 -100.2822 159.9925 -20.0071 -23.3495 156.6509 -178.0913 -56.3924 59.7603 60.7103 -177.5909 -61.4382 -56.9168 64.782 -179.0653 177.3065 -61.3793 56.3297 55.63 176.9442 -65.3468 -60.568 60.7462 178.4552 0.0464 179.9936 -179.954 -0.0068 -179.9984 -0.7626 0.002 179.2378 -0.0894 179.9572 179.964 0.0105 -179.9636 -0.4517 -0.0093 179.5027 60.0854 179.8229 -60.4281 -61.4563 58.2812 178.0302 -178.5194 -58.7819 60.967 -0.0009 179.9855 -179.2265 0.76 0.0045 -179.5099 -179.9819 0.5036 -0.0582 179.9978 179.9282 -0.0158 -179.9507 -0.6161 -0.0027 179.3319 179.9517 -0.0414 0.0037 -179.9894 0.0009 179.87 -179.3607 0.5084 -0.003 179.9515 179.9903 -0.0553 -0.0002 -179.9992 -179.8693 0.1317 0.0012 -179.9998 -179.9532 0.0457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 270 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= 18915 NPrTT= 95850 LenC2= 16033 LenP2D= 49127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.77D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00293 0.00347 0.00426 0.00488 0.00623 0.01150 0.01370 0.01404 0.01729 0.01836 0.01923 0.01976 0.02011 0.02069 0.02133 0.02143 0.02154 0.02156 0.02157 0.02162 0.02167 0.02184 0.02204 0.02223 0.02237 0.02255 0.02279 0.02289 0.03110 0.03578 0.03591 0.03941 0.04511 0.04869 0.04883 0.05570 0.05590 0.05607 0.06081 0.08287 0.08370 0.09218 0.10139 0.11103 0.12168 0.12218 0.12453 0.12780 0.14815 0.15567 0.15885 0.15973 0.15985 0.15999 0.15999 0.16000 0.16000 0.16002 0.16019 0.16022 0.16062 0.16134 0.16854 0.19458 0.21900 0.21928 0.21970 0.21986 0.22017 0.22329 0.23209 0.23425 0.23643 0.24062 0.24531 0.24895 0.24983 0.25029 0.25093 0.25528 0.26075 0.27160 0.29371 0.29848 0.29991 0.30767 0.33936 0.33941 0.33990 0.34084 0.34115 0.34118 0.34269 0.34278 0.34310 0.34534 0.35176 0.35254 0.35277 0.35286 0.35306 0.35371 0.35418 0.37890 0.39242 0.42034 0.42445 0.42635 0.43019 0.43166 0.43229 0.45547 0.45753 0.46072 0.46395 0.46409 0.46735 0.47487 0.47937 0.48337 0.48713 0.50103 0.51181 0.52376 0.52865 0.62775 0.89286 0.93385 RFO step: Lambda=-5.69959319D-08. 1 2 3 0.00166510 0.00000258 0.00000000 0.00000205 0.00000048 0.00000048 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 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 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 3.06535 3.07498 3.48147 3.57290 2.67068 2.70743 2.65863 1.87939 2.36735 2.77624 2.61131 1.92789 1.95462 1.95307 2.91148 2.09841 2.10096 2.91979 2.09721 2.09553 2.71574 2.69091 2.64942 2.64375 2.91666 2.09546 2.09513 2.67089 2.06293 2.67883 2.81290 2.06734 2.09023 2.08795 2.09020 2.66717 2.66755 2.67037 2.06747 2.66917 2.06790 2.67333 2.07001 2.67484 2.06986 2.06905 2.10897 1.92362 1.93592 1.83907 1.85669 1.76676 2.09264 1.89368 2.16235 2.05377 2.06460 1.86930 1.90039 1.97899 1.93028 1.91815 1.92474 1.91019 1.91236 1.86704 1.96098 1.90826 1.90773 1.90656 1.91104 1.86689 2.09587 2.13903 2.04826 2.10021 2.09171 2.08670 2.09203 2.03335 2.15761 1.96521 1.90770 1.90770 1.91102 1.91154 1.85756 2.11651 2.09951 2.06710 2.11570 2.11507 2.05235 2.04067 2.12237 2.12010 1.93884 1.94156 1.93904 1.88105 1.87993 1.88074 2.14844 2.00734 2.12679 2.12119 1.96323 2.19876 2.06789 2.10195 2.11298 2.07400 2.08223 2.12693 2.10748 2.08006 2.09560 2.10143 2.08425 2.09751 2.08870 2.09707 2.09739 1.90914 -0.23708 -0.39278 -2.53900 -2.32409 1.81287 1.00828 -2.11273 -2.95043 0.21174 -1.03268 2.12949 -1.20966 2.03487 -0.32086 2.85747 0.00502 -3.13803 -3.12077 -1.00980 1.04436 0.09759 2.20856 -2.02047 -3.13165 0.00051 -0.06727 3.06489 -3.12630 -1.00645 1.03173 1.04120 -3.12214 -1.08396 -1.00094 1.11891 -3.12609 -3.14123 -1.01329 1.01335 1.02114 -3.13411 -1.10746 -1.01796 1.10997 3.13662 0.04988 3.08883 -3.08275 -0.04381 -3.11566 0.01304 0.01674 -3.13775 -0.03836 3.08112 -3.07781 0.04167 3.11073 -0.04059 -0.00944 3.12243 1.04093 3.13645 -1.05148 -1.08513 1.01039 3.10565 -3.11582 -1.02031 1.07495 0.01512 -3.13874 -3.11382 0.01552 -0.01916 3.13214 3.13427 0.00238 0.00783 -3.13530 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0.00002 -0.00003 -0.00004 0.00007 -0.00003 0.00000 0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00047 -0.00020 0.00040 -0.00028 0.00035 -0.00032 0.00040 0.00029 0.00052 0.00042 0.00042 0.00032 0.00079 0.00094 -0.00084 -0.00070 -0.00004 -0.00002 -0.00017 -0.00026 -0.00027 0.00184 0.00175 0.00174 0.00130 0.00123 -0.00072 -0.00079 0.00050 0.00047 0.00045 0.00061 0.00058 0.00056 0.00055 0.00052 0.00050 0.00044 0.00045 0.00044 0.00046 0.00046 0.00045 0.00045 0.00046 0.00045 0.00019 0.00002 0.00026 0.00009 -0.00001 -0.00007 -0.00007 -0.00014 -0.00031 -0.00020 -0.00017 -0.00006 0.00011 0.00007 0.00000 -0.00004 0.00018 0.00018 0.00018 0.00017 0.00017 0.00017 0.00019 0.00019 0.00019 0.00002 -0.00001 0.00008 0.00006 0.00002 0.00006 0.00004 0.00008 0.00001 0.00004 -0.00001 0.00001 0.00015 0.00017 0.00000 0.00002 -0.00015 -0.00015 -0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 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0.00007 0.00000 -0.00003 0.00004 0.00005 0.00001 -0.00009 -0.00010 -0.00001 -0.00007 0.00002 -0.00001 0.00002 -0.00003 -0.00003 0.00001 0.00005 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00005 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00018 -0.00006 -0.00008 -0.00018 -0.00008 0.00023 0.00014 0.00002 -0.00002 -0.00017 -0.00002 0.00000 0.00023 0.00047 -0.00002 -0.00011 0.00008 -0.00011 0.00010 0.00005 -0.00001 0.00005 -0.00004 -0.00005 0.00008 -0.00003 0.00008 0.00001 -0.00009 0.00022 -0.00032 0.00009 -0.00005 0.00011 -0.00006 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00006 0.00002 -0.00009 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00008 0.00005 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00005 -0.00003 -0.00002 0.00002 0.00000 0.00002 -0.00004 0.00001 0.00090 0.00020 0.00084 0.00014 0.00091 0.00020 0.00031 0.00020 0.00042 0.00031 0.00029 0.00018 0.00105 0.00125 -0.00124 -0.00103 -0.00003 0.00002 0.00024 0.00002 0.00007 0.00328 0.00306 0.00311 0.00173 0.00182 -0.00133 -0.00125 0.00077 0.00073 0.00070 0.00098 0.00095 0.00092 0.00093 0.00089 0.00086 0.00064 0.00064 0.00063 0.00062 0.00061 0.00061 0.00064 0.00064 0.00063 0.00047 0.00024 0.00039 0.00016 -0.00023 -0.00030 -0.00014 -0.00022 -0.00035 -0.00023 -0.00016 -0.00003 0.00000 0.00003 -0.00011 -0.00009 0.00030 0.00031 0.00029 0.00030 0.00031 0.00029 0.00031 0.00031 0.00030 -0.00001 -0.00002 0.00006 0.00005 0.00014 0.00011 0.00014 0.00012 0.00000 0.00005 -0.00001 0.00004 0.00019 0.00021 -0.00002 0.00000 -0.00017 -0.00016 0.00003 0.00004 0.00002 0.00003 -0.00001 0.00001 -0.00004 0.00002 -0.00005 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00003 0.00002 -0.00003 -0.00004 3.06553 3.07519 3.48143 3.57238 2.67069 2.70741 2.65870 1.87939 2.36733 2.77628 2.61136 1.92790 1.95453 1.95297 2.91147 2.09834 2.10098 2.91978 2.09723 2.09550 2.71571 2.69092 2.64947 2.64377 2.91665 2.09546 2.09512 2.67091 2.06291 2.67879 2.81288 2.06733 2.09022 2.08795 2.09020 2.66717 2.66752 2.67036 2.06747 2.66918 2.06789 2.67333 2.07000 2.67482 2.06985 2.06905 2.10915 1.92356 1.93584 1.83889 1.85661 1.76699 2.09278 1.89370 2.16234 2.05361 2.06458 1.86930 1.90062 1.97945 1.93026 1.91803 1.92483 1.91008 1.91247 1.86709 1.96097 1.90831 1.90769 1.90652 1.91112 1.86685 2.09595 2.13903 2.04817 2.10043 2.09139 2.08678 2.09198 2.03347 2.15754 1.96522 1.90771 1.90769 1.91100 1.91155 1.85755 2.11657 2.09953 2.06701 2.11568 2.11507 2.05237 2.04069 2.12236 2.12009 1.93884 1.94154 1.93905 1.88106 1.87993 1.88073 2.14842 2.00735 2.12681 2.12111 1.96328 2.19879 2.06788 2.10195 2.11298 2.07400 2.08221 2.12694 2.10747 2.08011 2.09556 2.10142 2.08426 2.09751 2.08872 2.09703 2.09740 1.91004 -0.23689 -0.39193 -2.53886 -2.32319 1.81307 1.00859 -2.11254 -2.95000 0.21205 -1.03239 2.12966 -1.20861 2.03613 -0.32210 2.85643 0.00499 -3.13801 -3.12053 -1.00978 1.04442 0.10087 2.21163 -2.01736 -3.12992 0.00233 -0.06860 3.06364 -3.12553 -1.00572 1.03243 1.04218 -3.12119 -1.08304 -1.00001 1.11980 -3.12523 -3.14059 -1.01266 1.01398 1.02176 -3.13349 -1.10685 -1.01732 1.11061 3.13725 0.05035 3.08907 -3.08237 -0.04365 -3.11589 0.01274 0.01659 -3.13797 -0.03871 3.08090 -3.07797 0.04164 3.11073 -0.04056 -0.00955 3.12234 1.04124 3.13676 -1.05119 -1.08482 1.01069 3.10594 -3.11551 -1.02000 1.07525 0.01511 -3.13875 -3.11375 0.01557 -0.01902 3.13225 3.13441 0.00250 0.00783 -3.13525 3.13758 -0.00550 -3.11466 -0.00224 -0.01248 3.09994 3.11381 -0.01972 0.00866 -3.12487 0.00559 3.13713 -3.10664 0.02490 0.00216 -3.13844 3.13547 -0.00513 0.00483 3.13807 -3.12662 0.00662 -0.00877 3.14117 3.13182 -0.00142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000011 0.007702 0.001665 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.437148e-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 1 1 1 1 2 2 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 14 14 14 15 15 16 16 17 18 18 18 19 19 21 21 22 22 23 23 24 24 25 3 4 8 13 12 19 20 45 20 9 11 30 38 39 10 26 27 14 28 29 12 15 13 17 18 31 32 16 33 17 20 34 35 36 37 21 22 23 40 24 41 25 42 25 43 44 1.6221 1.6272 1.8423 1.8907 1.4133 1.4327 1.4069 0.9945 1.2527 1.4691 1.3818 1.0202 1.0343 1.0335 1.5407 1.1104 1.1118 1.5451 1.1098 1.1089 1.4371 1.424 1.402 1.399 1.5434 1.1089 1.1087 1.4134 1.0917 1.4176 1.4885 1.094 1.1061 1.1049 1.1061 1.4114 1.4116 1.4131 1.0941 1.4125 1.0943 1.4147 1.0954 1.4155 1.0953 1.0949 -DE/DX = 0.0001|-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 A75 A76 A77 3 3 3 4 4 8 12 20 9 9 11 1 1 38 7 7 7 10 10 26 9 9 9 14 14 28 7 7 12 2 2 11 1 1 12 10 10 10 18 18 31 11 11 16 15 15 17 13 13 16 14 14 14 35 35 36 2 2 21 5 5 6 19 19 23 19 19 24 21 21 25 22 22 25 23 23 24 1 1 1 1 1 1 2 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 4 8 13 8 13 13 19 45 11 30 30 38 39 39 10 26 27 26 27 27 14 28 29 28 29 29 12 15 15 11 13 13 12 17 17 18 31 32 31 32 32 16 33 33 17 20 20 16 34 34 35 36 37 36 37 37 21 22 22 6 16 16 23 40 40 24 41 41 25 42 42 25 43 43 24 44 44 120.8351 110.2152 110.9202 105.3711 106.3807 101.2279 119.8994 108.5001 123.8938 117.6726 118.2926 107.1029 108.8845 113.3876 110.5967 109.9016 110.2796 109.4456 109.5704 106.9734 112.3559 109.3353 109.3046 109.2381 109.4945 106.9647 120.0844 122.5571 117.3564 120.3334 119.8463 119.5589 119.8646 116.5024 123.6217 112.5981 109.3033 109.3032 109.4932 109.5231 106.4301 121.2669 120.2929 118.4362 121.2209 121.1845 117.5911 116.9219 121.6027 121.473 111.0871 111.2431 111.0986 107.7764 107.7122 107.7585 123.0968 115.0124 121.8562 121.5355 112.4845 125.9799 118.4812 120.4326 121.0646 118.8315 119.3029 121.864 120.7498 119.1789 120.0688 120.4031 119.4185 120.1784 119.6737 120.1531 120.1714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 13 13 3 3 4 4 8 8 19 19 12 12 45 45 11 11 11 30 30 30 9 9 30 30 7 7 7 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 7 7 15 15 7 7 12 12 2 2 11 11 1 1 12 12 10 10 10 31 31 31 32 32 32 11 11 33 33 15 15 20 20 15 15 17 17 2 2 22 22 2 2 21 21 19 19 40 40 19 19 41 41 21 21 42 42 22 22 43 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 8 8 8 8 8 8 13 13 13 13 13 13 12 12 19 19 20 20 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 38 39 38 39 38 39 12 17 12 17 12 17 11 13 21 22 6 16 10 26 27 10 26 27 12 15 12 15 14 28 29 14 28 29 14 28 29 18 31 32 18 31 32 18 31 32 2 13 2 13 16 33 16 33 1 17 1 17 16 34 16 34 35 36 37 35 36 37 35 36 37 17 20 17 20 13 34 13 34 5 6 5 6 23 40 23 40 24 41 24 41 25 42 25 42 25 43 25 43 24 44 24 44 23 44 23 109.3858 -13.5839 -22.5045 -145.4742 -133.1607 103.8696 57.7704 -121.0508 -169.0469 12.1319 -59.1683 122.0106 -69.3084 116.5897 -18.384 163.7208 0.2876 -179.796 -178.8071 -57.8573 59.8372 5.5915 126.5412 -115.7642 -179.4301 0.029 -3.8541 175.605 -179.1236 -57.6653 59.1141 59.6562 -178.8855 -62.1062 -57.3494 64.1089 -179.1118 -179.9791 -58.0573 58.061 58.5071 -179.5711 -63.4529 -58.325 63.5968 179.7151 2.858 176.9768 -176.6288 -2.5099 -178.5142 0.747 0.9589 -179.7799 -2.1977 176.5354 -176.3456 2.3875 178.2314 -2.3254 -0.5409 178.9023 59.6411 179.7053 -60.2454 -62.1731 57.8911 177.9404 -178.5235 -58.4593 61.59 0.866 -179.8363 -178.4085 0.8891 -1.0976 179.4585 179.5803 0.1364 0.4485 -179.6396 179.7708 -0.3173 -178.4679 -0.1406 -0.7136 177.6137 178.418 -1.1206 0.494 -179.0446 0.3194 179.7427 -177.9969 1.4264 0.1256 -179.8206 179.6519 -0.2943 0.2779 179.7987 -179.1402 0.3805 -0.5044 179.975 179.4415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 344.25729999999976 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AuxInfo=1/0/N:18,14,10,25,23,24,21,22,9,15,17,16,19,11,13,12,20,8,7,5,6,3,4,2,1/E:(5,6)(7,8)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:45SOO1O1OO1NNCCC3C3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s7;s9;s7;s2s11;s1s12;s10;s11;s15;s13s16;s14;s2;s5s6s16;s19;s19;s21;s22;s23s24;s9;s9;s10;s10;s7;s14;s14;s15;s17;s18;s18;s18;s8;s8;s21;s22;s23;s24;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.075289 0.000000 1.622111 3.194654 0.000000 1.627210 4.617599 2.825761 0.000000 6.502224 6.417553 7.452663 6.553583 0.000000 5.486164 6.511516 6.576142 5.014354 2.322145 0.000000 5.297206 2.844272 5.648814 6.518218 5.040843 6.142692 0.000000 1.842315 3.135639 2.844409 2.762465 7.413317 6.591332 5.553086 0.000000 6.670293 4.310283 7.045923 7.784444 4.966813 6.556135 1.469120 6.960382 0.000000 7.733066 5.001460 7.939592 8.991542 6.466837 8.095980 2.474783 7.837074 1.540689 0.000000 4.202303 2.472655 4.774185 5.268290 4.183310 4.913001 1.381847 4.684795 2.516348 3.800180 0.000000 2.860124 1.413260 3.441733 4.114759 5.032899 5.131251 2.442478 3.343604 3.821164 4.898007 1.437106 0.000000 1.890698 2.436216 2.897616 2.820966 4.807750 4.285941 3.713459 2.885365 4.968828 6.187912 2.453331 1.402015 0.000000 9.150552 6.517842 9.391640 10.329482 6.926965 8.837871 3.854861 9.304043 2.563570 1.545084 5.066225 6.295591 7.511543 0.000000 4.673710 3.746538 5.451944 5.353607 2.759912 3.698818 2.460690 5.386001 2.967468 4.479164 1.423969 2.444115 2.783990 5.445759 0.000000 4.129929 4.230136 5.110255 4.414091 2.407654 2.444616 3.747801 5.080341 4.380483 5.887337 2.472752 2.818836 2.400553 6.846716 1.413376 0.000000 2.809387 3.742330 3.923546 3.004482 3.705917 2.891278 4.268570 3.935689 5.245543 6.651281 2.887299 2.468805 1.399011 7.798037 2.466619 1.417577 0.000000 10.282406 7.454948 10.406236 11.560487 8.469942 10.358849 5.044207 10.306780 3.942418 2.569476 6.356517 7.461448 8.757019 1.543432 6.894581 8.305639 9.175359 0.000000 4.023891 1.432712 4.285305 5.504248 7.192664 7.442882 3.153408 3.394412 4.497997 4.892608 3.183288 2.463454 3.514990 6.415199 4.507893 5.141391 4.761968 7.177462 0.000000 5.287961 5.718027 6.316798 5.192943 1.406887 1.252749 4.988853 6.301795 5.317741 6.858296 3.840326 4.307056 3.754664 7.585607 2.528248 1.488520 2.485927 9.106347 6.602550 0.000000 4.483252 2.500626 5.166062 5.718062 6.986811 7.288132 3.444010 3.527838 4.601409 5.063902 3.406685 2.933525 3.820471 6.475235 4.508262 5.108453 4.847111 7.283458 1.411406 6.458359 0.000000 4.966503 2.399066 4.845739 6.523678 8.478246 8.780277 4.021190 4.258842 5.238954 5.260367 4.349000 3.690693 4.741862 6.766626 5.743005 6.451610 6.051563 7.257545 1.411607 7.927212 2.467343 0.000000 5.722818 3.766576 6.354992 6.910367 8.149218 8.546296 4.470746 4.486586 5.411082 5.558987 4.685327 4.337404 5.215366 6.864266 5.760006 6.422670 6.211677 7.442391 2.427160 7.712046 1.413098 2.830671 0.000000 6.105064 3.702793 6.098953 7.583966 9.451061 9.840427 4.929837 5.075833 5.963031 5.742727 5.406714 4.879209 5.918895 7.143121 6.764972 7.528137 7.184299 7.423192 2.431192 8.969761 2.837954 1.412465 2.446923 0.000000 6.434920 4.239546 6.763084 7.760885 9.309312 9.742447 5.122141 5.181095 6.040311 5.880705 5.549512 5.143894 6.121207 7.187736 6.776346 7.520931 7.258466 7.510895 2.809577 8.880504 2.458112 2.454018 1.414663 1.415464 0.000000 6.965838 4.842628 7.567558 7.934739 4.553826 6.285112 2.121794 7.147594 1.110428 2.178504 2.825583 4.179128 5.191310 2.804780 2.928537 4.283303 5.286061 4.239203 4.907158 5.046053 4.689983 5.792481 5.416671 6.392100 6.226211 0.000000 6.931456 4.816536 7.217238 7.965545 4.597279 6.301929 2.127583 7.487199 1.111781 2.181125 2.844663 4.188579 5.185027 2.788905 2.959826 4.301596 5.284883 4.229878 5.267858 5.070730 5.509495 6.008543 6.428847 6.862199 7.051171 1.786032 0.000000 7.692314 4.857213 7.669547 9.048402 7.026347 8.519594 2.706974 7.882023 2.176605 1.109794 4.039650 4.960506 6.284409 2.179200 4.883757 6.248442 6.877888 2.799579 4.848859 7.309097 5.313066 4.997187 5.849881 5.572695 5.972101 3.094195 2.537093 0.000000 7.742479 4.908516 8.021171 9.037192 6.989630 8.505193 2.717565 7.583711 2.175549 1.108908 4.037737 4.970370 6.304413 2.181860 4.867179 6.238694 6.887384 2.801800 4.485512 7.289389 4.486240 4.770388 4.745738 5.019218 5.005913 2.520093 3.095487 1.783113 0.000000 5.315867 2.460092 5.473588 6.699848 6.024540 6.976476 1.020196 5.403344 2.142720 2.545075 2.070430 2.609686 4.000338 4.072693 3.365002 4.540872 4.823991 5.009704 2.550977 5.872401 3.110035 3.156064 4.026468 4.066840 4.436503 2.901118 2.853737 2.485458 2.566084 0.000000 9.376840 6.891471 9.796878 10.450961 6.629847 8.636045 4.151824 9.457842 2.790328 2.179357 5.230513 6.526192 7.666801 1.108868 5.424098 6.784968 7.828635 2.180363 6.722447 7.394478 6.554541 7.218745 6.887716 7.522893 7.364440 2.572716 3.108022 3.093929 2.534003 4.525291 0.000000 9.332546 6.851992 9.508982 10.457750 6.668363 8.649212 4.142766 9.694486 2.790287 2.179227 5.229808 6.515971 7.647776 1.108695 5.437505 6.792380 7.818182 2.180621 6.965967 7.412962 7.140789 7.366593 7.684408 7.898175 8.046821 3.135064 2.554764 2.529556 3.095336 4.477597 1.776021 0.000000 5.764138 4.650050 6.505428 6.394450 2.364967 3.974381 2.727342 6.438820 2.646535 4.177933 2.188062 3.444870 3.875075 4.869644 1.091653 2.158413 3.440316 6.385220 5.287840 2.722113 5.206135 6.457766 6.337454 7.394951 7.345995 2.406252 2.451954 4.718635 4.690495 3.737197 4.738381 4.765552 0.000000 2.917255 4.617087 4.110055 2.501137 4.087807 2.602119 5.362438 4.166058 6.317644 7.739204 3.981275 3.458489 2.181307 8.860371 3.463046 2.196747 1.093991 10.254378 5.634696 2.705870 5.686142 6.901932 7.015476 8.024801 8.080452 6.315618 6.310423 7.962367 7.974536 5.899702 8.862090 8.849070 4.346307 0.000000 10.333668 7.436904 10.512219 11.639844 8.906343 10.717212 5.209014 10.160043 4.267454 2.835239 6.542605 7.552417 8.882718 2.198658 7.190717 8.596627 9.388986 1.106103 6.950312 9.470408 6.937448 6.952674 6.896657 6.918047 6.886042 4.458150 4.797604 3.162807 2.614459 5.063217 2.548184 3.107741 6.765938 10.474127 0.000000 11.261809 8.495411 11.416208 12.491452 8.942914 10.957334 5.981663 11.323991 4.757384 3.531586 7.243115 8.420047 9.676225 2.199716 7.639144 9.034460 9.997256 1.104898 8.244358 9.709126 8.294682 8.357117 8.434060 8.500761 8.535225 4.924716 4.911234 3.814895 3.815332 6.038579 2.522390 2.526360 7.014223 11.060017 1.786197 0.000000 10.299694 7.407459 10.249914 11.651764 8.935929 10.729905 5.207207 10.388964 4.270990 2.840144 6.546962 7.549543 8.871744 2.198791 7.204177 8.605750 9.384566 1.106087 7.195305 9.486921 7.503932 7.115788 7.704005 7.335634 7.623567 4.808810 4.459379 2.617094 3.170490 5.027355 3.107594 2.544910 6.787108 10.467259 1.786428 1.785981 0.000000 2.363221 4.169357 3.409010 2.686691 7.958093 6.898821 6.523669 1.034343 7.904283 8.814657 5.596909 4.290618 3.639810 10.263397 6.163798 5.692309 4.472672 11.280978 4.364519 6.774432 4.346191 5.169549 5.156571 5.860109 5.862599 8.022291 8.426216 8.895708 8.536956 6.412901 10.367966 10.660895 7.211624 4.475030 11.109864 12.288919 11.392189 0.000000 2.386385 2.922511 2.805811 3.570523 8.092404 7.430693 5.589373 1.033520 7.035178 7.739114 4.925600 3.560024 3.426627 9.252594 5.842041 5.728993 4.654588 10.134355 3.008712 7.046882 3.403557 3.571107 4.230181 4.363924 4.657119 7.336567 7.606210 7.674669 7.434170 5.253033 9.497638 9.682857 6.878256 4.998375 9.947900 11.187965 10.133529 1.728211 0.000000 4.186992 2.759901 5.163191 5.207076 6.133334 6.365164 3.391529 3.371559 4.491094 5.236672 3.028551 2.647057 3.301794 6.568145 3.859483 4.313707 4.105367 7.552518 2.180217 5.575871 1.094060 3.454694 2.188449 3.931559 3.453808 4.392341 5.334199 5.632015 4.772140 3.383024 6.515530 7.164173 4.574344 4.910090 7.280899 8.504713 7.876049 4.114451 3.572712 0.000000 5.050741 2.576125 4.576639 6.664860 8.822893 9.078280 4.341734 4.627858 5.559601 5.540088 4.670544 3.959868 4.964358 7.039960 6.074768 6.758732 6.306100 7.483906 2.168440 8.244560 3.447153 1.094286 3.924586 2.196457 3.456641 6.271715 6.181324 5.068013 5.211631 3.428225 7.627909 7.527402 6.804184 7.132037 7.285076 8.587240 7.188310 5.549130 3.856363 4.341484 0.000000 6.332614 4.661945 7.152137 7.345746 8.282198 8.701923 5.079280 5.012248 5.860947 6.044734 5.237968 5.010464 5.768967 7.214471 6.128526 6.736850 6.602896 7.802623 3.419385 7.902486 2.169349 3.926034 1.095400 3.441053 2.180371 5.663184 6.907803 6.495096 5.178253 4.792326 7.074548 8.082058 6.625097 7.352625 7.190391 8.723199 8.195492 5.544406 4.910484 2.511871 5.019873 0.000000 6.938926 4.569273 6.744928 8.445785 10.453623 10.862497 5.782307 5.929487 6.742443 6.338420 6.352102 5.828094 6.870049 7.676096 7.739473 8.530690 8.169793 7.765261 3.423800 9.985592 3.933255 2.171317 3.441612 1.095322 2.182203 7.245483 7.609135 6.041857 5.613751 4.849339 8.139414 8.435881 8.346340 9.002127 7.222162 8.832730 7.565952 6.674378 5.116393 5.026762 2.528274 4.349528 0.000000 7.450089 5.334183 7.789848 8.727014 10.224343 10.703947 6.071308 6.089495 6.862581 6.558261 6.566715 6.219157 7.178075 7.748492 7.756476 8.518895 8.285237 7.912424 3.904472 9.842242 3.448390 3.445547 2.180858 2.181776 1.094896 6.982890 7.909289 6.684753 5.591312 5.393949 7.876295 8.680790 8.268331 9.090026 7.166200 8.890259 8.054807 6.678721 5.557311 4.358033 4.365170 2.513490 2.516358 0.000000 7.245539 7.374625 8.225425 7.122772 0.994530 2.380947 6.026509 8.197073 5.881765 7.354214 5.174523 5.978594 5.643778 7.700908 3.750589 3.259971 4.437741 9.240960 8.159496 1.963763 7.915957 9.458133 9.058856 10.424692 10.249986 5.419873 5.460432 7.933527 7.895343 7.014826 7.345583 7.386735 3.328303 4.628636 9.705972 9.638829 9.737423 8.670063 8.927555 7.024895 9.803323 9.137869 11.434819 11.149863 0.000000 0.1995599 0.1532536 0.0966062 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= 287 287 287 287 287 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 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= 18915 NPrTT= 95850 LenC2= 15728 LenP2D= 47692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.42D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 285 285 285 285 285 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1540.93468789842 -1541.18159623603 -0.246908337606 -1541.36663650146 -0.185040265435 -1540.31658880888 1.050047692586 -1541.64025934096 -1.323670532077 -1541.70325791741 -0.062998576453 -1541.72295536462 -0.019697447214 -1541.72551397163 -0.002558607011 -1541.72572331856 -0.000209346927 -1541.72574264699 -0.000019328426 -1541.72574471644 -0.000002069453 -1541.72554169394 0.000203022501 -1541.72554704764 -0.000005353698 -1541.72554456808 0.000002479553 -1541.72554759939 -0.000003031308 -1541.72554762626 -0.000000026866 -1541.72554762811 -0.000000001847 -1541.72554762827 -0.000000000164 -1541.72554762831 -0.000000000039 -1541.72554762836 -0.000000000057 -1541.72554763 20 1.537898086193e+03 -8.513734310461e+03 2.985397556296e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 536870912 MDV= 536688027 LenX= 536688027 LenY= 536598782 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. 3.07326238e+00 9.80891512e-01 -1.42173256e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.053839645 0.038187855 -0.078510055 0.005719115 -0.014620769 0.030340032 0.078018567 -0.105391179 0.103998544 -0.167535423 0.029338799 0.017107728 0.024622448 0.019871949 0.001747042 -0.031523577 0.000866012 -0.007910772 -0.010732953 -0.013259840 0.000896040 0.002724306 -0.025808697 -0.047529077 0.004904913 0.002943546 0.001904821 -0.000362058 0.000958986 -0.000347602 0.008956686 0.021016101 0.001497435 -0.010572998 0.004740874 -0.005809950 0.016771213 0.048487072 -0.000377858 -0.002450842 -0.003057756 0.002297369 0.010699981 0.000986097 -0.000493459 0.010482412 -0.004011630 0.001693417 -0.015012565 -0.006585245 -0.002495631 0.004408244 0.002604492 -0.001517146 0.000515059 0.000687551 -0.004757455 -0.003272185 -0.008125380 0.001151278 -0.004474277 -0.001573590 -0.022442617 0.010731497 -0.005740970 0.016027996 -0.000472790 -0.000334120 -0.008187153 0.007507926 -0.003490542 0.004224076 0.012681730 -0.003732278 -0.009151904 -0.004727278 0.001921001 -0.006205655 0.000344832 0.011949499 0.002912779 0.002405429 -0.001405855 0.007945667 0.000556583 -0.005618886 -0.004045768 0.004455941 -0.005258526 0.000532600 -0.002621458 0.002562502 -0.006991961 -0.003048003 0.006776882 0.003344492 -0.000948889 0.003746312 -0.000293121 -0.005871113 0.000421695 0.000644388 0.002755353 -0.005846467 -0.003350810 0.006188763 0.004044883 -0.001441608 0.002335023 -0.001897280 0.006554310 0.000450185 0.003930084 0.003949742 0.000261002 0.003075207 0.004704702 -0.008061970 0.003251504 0.001044045 -0.002492465 0.000205165 0.006809096 -0.001148310 -0.000011801 -0.006315969 0.005164644 -0.001599371 0.003290180 0.005130038 -0.001783410 -0.003632787 -0.007302379 0.006579521 -0.002809418 0.167535423 0.024453231 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1541.81071975564 -1541.81073933915 -0.000019583514 -1541.81073387756 0.000005461592 -1541.81073971673 -0.000005839170 -1541.81073988838 -0.000000171652 -1541.81073991634 -0.000000027955 -1541.81073992164 -0.000000005307 -1541.81073992197 -0.000000000332 -1541.81073992194 0.000000000030 -1541.81073992204 -0.000000000096 -1541.81073992 10 1.535324011549e+03 -8.334378375319e+03 2.897512450539e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 536870912 MDV= 536688027 LenX= 536688027 LenY= 536598782 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.308854 -18.827665 -18.816604 -18.770855 -18.763436 -18.763105 -14.035493 -14.030031 -10.044616 -9.997742 -9.988066 -9.980335 -9.965412 -9.950794 -9.946152 -9.929759 -9.929620 -9.927614 -9.927243 -9.925949 -9.925636 -9.921816 -9.915747 -9.910301 -9.895322 -7.899201 -5.918640 -5.917843 -5.916483 -1.021352 -1.008954 -0.978523 -0.940947 -0.881898 -0.879947 -0.818765 -0.810661 -0.794005 -0.742186 -0.733393 -0.709052 -0.697445 -0.690233 -0.661758 -0.640945 -0.626776 -0.598286 -0.575580 -0.567098 -0.559418 -0.551305 -0.536836 -0.517187 -0.500779 -0.482594 -0.475911 -0.463347 -0.453253 -0.448750 -0.447986 -0.436505 -0.432714 -0.421965 -0.415672 -0.412727 -0.407517 -0.400717 -0.396601 -0.393215 -0.389625 -0.385777 -0.377568 -0.369101 -0.359382 -0.351279 -0.345837 -0.340399 -0.338239 -0.331751 -0.316662 -0.314083 -0.309361 -0.306429 -0.300079 -0.291715 -0.280397 -0.272807 -0.256408 -0.249343 -0.247010 -0.241880 -0.239887 -0.235241 -0.231032 -0.220265 -0.194420 -0.101443 -0.084178 -0.064999 -0.057782 -0.050219 -0.028949 -0.010406 -0.006280 0.023723 0.034794 0.036968 0.058771 0.064556 0.068535 0.074097 0.081649 0.092216 0.094988 0.101813 0.111937 0.117641 0.122508 0.125498 0.126661 0.130948 0.134217 0.135121 0.137641 0.143360 0.156348 0.164737 0.165421 0.169624 0.173198 0.174289 0.190532 0.195509 0.203017 0.212260 0.214703 0.218868 0.225154 0.230965 0.239824 0.242699 0.253308 0.254471 0.256966 0.262007 0.265143 0.268291 0.277735 0.278887 0.292255 0.296081 0.300035 0.305023 0.308186 0.313072 0.323118 0.326843 0.332292 0.340281 0.342535 0.343316 0.347104 0.351683 0.361896 0.364624 0.370642 0.377001 0.378790 0.384801 0.388332 0.391908 0.392614 0.402015 0.409766 0.413281 0.420394 0.424866 0.428768 0.438721 0.448647 0.453959 0.463401 0.469904 0.472634 0.476699 0.484041 0.493024 0.495277 0.513490 0.528953 0.539371 0.551302 0.553286 0.568799 0.587473 0.595439 0.595800 0.599377 0.601175 0.617704 0.625556 0.627979 0.634696 0.645666 0.652014 0.662451 0.670464 0.691868 0.698144 0.707473 0.724745 0.731604 0.763266 0.775265 0.777152 0.790484 0.808689 0.814323 0.821337 0.838078 0.844176 0.850850 0.865988 0.870326 0.895381 0.898668 0.902373 0.915125 0.931083 0.937810 0.941014 0.958961 0.965880 0.981801 0.997277 1.003327 1.007268 1.020992 1.038609 1.043361 1.055031 1.069983 1.076643 1.082555 1.085184 1.110669 1.113347 1.119245 1.133329 1.138713 1.150598 1.151988 1.180524 1.193973 1.211268 1.218670 1.269459 1.281289 1.323746 1.362494 1.398313 1.429800 1.450549 1.492176 1.533462 1.571154 1.591576 1.718988 1.810091 5.056805 5.067483 5.110470 7.381883 22.251482 22.295805 22.479243 22.489922 22.504966 22.540978 22.571823 22.581822 22.596199 22.612013 22.627008 22.650060 22.654179 22.681143 22.714289 22.749951 22.781477 31.389359 31.537350 41.433288 41.449402 41.456719 41.538736 41.564236 191.622773 121.098420 29.115576 29.116282 29.117045 29.118770 29.118702 22.045576 22.047432 15.956323 15.954572 15.956879 15.954908 15.951623 15.958738 15.953459 15.952779 15.953206 15.956177 15.955995 15.954439 15.954622 15.956199 15.957565 15.958910 15.957640 18.408362 17.471169 17.476246 17.477734 2.506350 2.515773 2.573610 2.849332 1.881183 2.836425 2.079987 1.599153 1.554532 1.445167 1.761701 1.685859 1.617623 1.725428 1.540339 2.320078 1.767288 1.578737 1.683772 1.683032 1.497543 1.775698 1.441706 1.438468 1.593475 1.591178 1.421857 1.405001 1.612220 1.729959 0.912321 1.443205 2.009568 1.735537 2.054447 1.403060 1.394906 1.280824 1.154679 1.687873 2.059144 1.466450 1.428461 1.516273 1.465277 1.380122 1.483299 2.025263 1.358398 1.280448 1.578791 1.372164 1.298274 1.495898 1.086552 1.322641 2.287072 1.927821 1.579338 2.014821 1.337106 2.203324 2.426198 2.129271 2.133027 1.761863 1.600466 1.873709 3.316204 1.930250 1.411723 1.586489 2.561709 2.852412 2.278084 2.585305 1.707647 1.839086 1.371190 1.539633 1.169150 1.201982 1.690898 1.160773 1.912526 1.742988 1.315566 1.191217 1.456529 1.242916 1.347911 1.441605 1.522025 1.601354 1.555055 1.339234 2.338791 1.303178 1.159910 1.738467 1.248657 1.331408 1.656888 1.587791 1.054765 1.756030 1.907944 1.680888 1.426388 1.384337 1.261909 1.352219 1.303167 1.439486 1.363582 1.685220 1.420651 1.427419 1.230347 1.496497 1.555371 1.326663 1.526362 1.408600 1.517288 1.908243 1.778907 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-0.00912 -0.01338 0.24457 1.17430 0.81430 0.72416 0.60845 0.86075 0.87142 0.92076 0.04797 0.13397 0.18187 1.17429 0.81395 0.74324 0.61229 0.91337 0.93352 0.79015 0.09327 0.17574 0.23807 1.17432 0.81388 0.75195 0.46432 0.91654 0.89073 0.80982 -0.25735 -0.10542 0.21817 1.17432 0.81394 0.74685 0.61185 0.97621 0.88234 0.77142 0.20406 0.06304 0.20136 1.17425 0.81437 0.72464 0.68739 0.86530 0.91862 0.91820 0.13640 0.22496 0.22332 1.17449 0.81399 0.77487 0.32948 0.80094 0.84146 0.88098 0.00077 0.09741 -0.04453 1.17463 0.81380 0.80474 0.24900 0.86278 0.84220 0.73712 0.11239 0.13340 0.17538 1.17434 0.81410 0.75362 0.50751 0.88183 0.85424 0.89348 0.15862 0.20373 0.05146 1.17435 0.81410 0.74850 0.55606 0.84981 0.83326 0.94579 0.12640 0.15769 0.20274 1.17443 0.81413 0.75625 0.53366 0.84219 0.81824 0.93968 0.07338 0.11840 0.14641 1.17443 0.81417 0.75724 0.51979 0.85468 0.83140 0.91416 0.16088 0.19560 -0.03112 1.17440 0.81419 0.75353 0.53729 0.86204 0.83220 0.91336 0.16560 0.17213 0.02807 0.51343 0.27040 0.51291 0.26891 0.51198 0.28446 0.51174 0.27489 0.49301 0.16948 0.51346 0.28893 0.51346 0.28775 0.51110 0.19209 0.49867 0.17163 0.51053 0.27783 0.51086 0.26745 0.51052 0.27759 0.48502 0.17294 0.48655 0.17713 0.51079 0.22207 0.51043 0.21811 0.51495 0.25203 0.51504 0.24983 0.51495 0.25112 0.47151 0.14077 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 O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.936869 -0.305567 -0.514886 -0.539586 -0.447936 -0.235531 -0.420657 -0.719848 -0.345625 -0.421176 0.421603 0.190945 -0.188989 -0.337948 -0.487886 0.323041 -0.445385 -0.687455 0.330162 0.094561 -0.292930 -0.408704 -0.216763 -0.191225 -0.252807 0.216171 0.218180 0.203566 0.213374 0.337508 0.197612 0.198792 0.296810 0.329707 0.211642 0.221692 0.211885 0.342046 0.336323 0.267147 0.271465 0.233021 0.235130 0.233924 0.387726 0.00000 3.63614352e+00 6.27145053e-01 -1.17884104e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.2422 1.5940 -2.9963 9.8456 -175.4043 -132.1635 -158.4076 -4.7902 7.7941 8.2017 -20.0791 23.1616 -3.0825 -4.7902 7.7941 8.2017 235.5802 57.1849 -24.9552 23.3761 10.8138 -12.7276 39.7990 20.0129 -35.2884 -17.5731 -8673.8256 -5120.0646 -908.2030 -276.7866 88.2519 -488.8184 -102.2505 95.5400 6.6497 -2106.1433 -1468.0651 -1138.4884 99.5917 143.7981 -186.8883 0 -1541.8107399 4.346E-9 1.896E-5 -14.9283367,17.2200717,-2.2917349,-3.5614246,5.7947583,6.0977932 C01 [X(C17H20N2O5S1)] 3.6361435 0.6271451 -1.178841 @ 0.000049993 0.000085801 -0.000023384 -0.000013477 -0.000027652 -0.000035792 0.000015139 -0.000038011 0.000082228 -0.000049604 0.000010661 -0.000031994 -0.000000976 0.000030240 -0.000003276 0.000025218 0.000008447 0.000004278 0.000004361 -0.000008373 -0.000067877 0.000013512 -0.000037923 -0.000030614 -0.000003030 0.000019188 0.000021345 -0.000001516 -0.000003494 -0.000009467 0.000005430 -0.000024123 0.000017118 0.000030357 0.000042886 0.000004983 -0.000047878 -0.000043410 0.000008655 -0.000000366 0.000005175 0.000007042 -0.000004958 -0.000008618 -0.000002665 -0.000017219 0.000007114 -0.000003422 0.000010803 0.000004262 -0.000002550 -0.000004088 -0.000003928 0.000000376 -0.000001149 0.000009902 0.000030137 -0.000023016 -0.000040263 0.000001742 -0.000004741 0.000000462 0.000014101 -0.000003169 0.000001813 -0.000011627 0.000002090 0.000000165 -0.000008245 0.000005037 0.000001380 0.000005578 -0.000003716 0.000001667 -0.000000755 0.000002906 -0.000005763 0.000009938 0.000002837 -0.000003879 0.000003160 0.000003131 -0.000002295 0.000001701 -0.000002456 0.000001216 0.000005014 0.000001374 0.000009792 0.000027632 -0.000000442 -0.000001031 0.000003933 0.000001269 -0.000001726 0.000001846 -0.000005225 -0.000001264 0.000003263 0.000002660 -0.000002332 -0.000002452 -0.000000357 0.000003773 0.000004025 -0.000001739 0.000000630 0.000006013 -0.000000129 -0.000000642 0.000001639 -0.000000091 0.000006243 -0.000001747 0.000004647 0.000001521 -0.000013250 0.000003485 -0.000002288 -0.000007934 -0.000001146 -0.000000073 -0.000002900 0.000004421 0.000000412 -0.000000265 -0.000002264 0.000000515 -0.000004007 0.000000079 0.000003666 -0.000003795 0.000004001 0.000000159 0.000002272 344.25729999999976 AuxInfo=1/0/N:18,14,10,25,23,24,21,22,9,15,17,16,19,11,13,12,20,8,7,5,6,3,4,2,1/E:(5,6)(7,8)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:45SOO1O1OO1NNCCC3C3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s7;s9;s7;s2s11;s1s12;s10;s11;s15;s13s16;s14;s2;s5s6s16;s19;s19;s21;s22;s23s24;s9;s9;s10;s10;s7;s14;s14;s15;s17;s18;s18;s18;s8;s8;s21;s22;s23;s24;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000002471 EM64L-G09RevD.01 10-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H20N2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.25729999999976 0 1 AuxInfo=1/0/N:18,14,10,25,23,24,21,22,9,15,17,16,19,11,13,12,20,8,7,5,6,3,4,2,1/E:(5,6)(7,8)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:45SOO1O1OO1NNCCC3C3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s7;s9;s7;s2s11;s1s12;s10;s11;s15;s13s16;s14;s2;s5s6s16;s19;s19;s21;s22;s23s24;s9;s9;s10;s10;s7;s14;s14;s15;s17;s18;s18;s18;s8;s8;s21;s22;s23;s24;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7166.inp" -scrdir="/scratch/" chk=000002471-Freq.chk nprocshared=4 mem=4GB #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 000002471 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000168 0.000045 0.096681 0.025561 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.153555e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2359.7311918723 298 692 298 96 96 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 0 344.25729999999976 AuxInfo=1/0/N:18,14,10,25,23,24,21,22,9,15,17,16,19,11,13,12,20,8,7,5,6,3,4,2,1/E:(5,6)(7,8)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:45SOO1O1OO1NNCCC3C3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s7;s9;s7;s2s11;s1s12;s10;s11;s15;s13s16;s14;s2;s5s6s16;s19;s19;s21;s22;s23s24;s9;s9;s10;s10;s7;s14;s14;s15;s17;s18;s18;s18;s8;s8;s21;s22;s23;s24;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.075289 0.000000 1.622111 3.194654 0.000000 1.627210 4.617599 2.825761 0.000000 6.502223 6.417552 7.452663 6.553583 0.000000 5.486164 6.511516 6.576142 5.014354 2.322145 0.000000 5.297207 2.844272 5.648814 6.518217 5.040843 6.142691 0.000000 1.842316 3.135639 2.844410 2.762465 7.413316 6.591332 5.553086 0.000000 6.670294 4.310283 7.045923 7.784444 4.966812 6.556135 1.469120 6.960382 0.000000 7.733066 5.001460 7.939592 8.991541 6.466837 8.095980 2.474783 7.837073 1.540688 0.000000 4.202303 2.472655 4.774185 5.268289 4.183310 4.913001 1.381847 4.684794 2.516349 3.800180 0.000000 2.860124 1.413261 3.441733 4.114758 5.032898 5.131251 2.442478 3.343604 3.821164 4.898006 1.437105 0.000000 1.890698 2.436216 2.897616 2.820965 4.807750 4.285941 3.713459 2.885365 4.968829 6.187912 2.453331 1.402015 0.000000 9.150553 6.517842 9.391641 10.329482 6.926965 8.837872 3.854861 9.304043 2.563570 1.545085 5.066226 6.295591 7.511544 0.000000 4.673710 3.746538 5.451943 5.353606 2.759912 3.698819 2.460689 5.386001 2.967468 4.479164 1.423969 2.444114 2.783990 5.445759 0.000000 4.129929 4.230135 5.110254 4.414091 2.407654 2.444617 3.747800 5.080341 4.380483 5.887336 2.472752 2.818835 2.400552 6.846716 1.413375 0.000000 2.809387 3.742330 3.923546 3.004482 3.705917 2.891279 4.268570 3.935689 5.245543 6.651281 2.887299 2.468805 1.399011 7.798037 2.466618 1.417577 0.000000 10.282407 7.454948 10.406237 11.560487 8.469942 10.358849 5.044208 10.306780 3.942419 2.569477 6.356518 7.461448 8.757019 1.543432 6.894581 8.305640 9.175359 0.000000 4.023892 1.432712 4.285306 5.504248 7.192664 7.442883 3.153409 3.394412 4.497998 4.892608 3.183288 2.463455 3.514991 6.415199 4.507893 5.141391 4.761968 7.177463 0.000000 5.287961 5.718028 6.316798 5.192943 1.406887 1.252748 4.988854 6.301794 5.317741 6.858296 3.840327 4.307056 3.754665 7.585608 2.528249 1.488522 2.485927 9.106348 6.602551 0.000000 4.483252 2.500625 5.166063 5.718061 6.986810 7.288132 3.444010 3.527838 4.601409 5.063901 3.406684 2.933525 3.820471 6.475235 4.508261 5.108452 4.847111 7.283458 1.411406 6.458359 0.000000 4.966504 2.399065 4.845739 6.523677 8.478245 8.780277 4.021191 4.258842 5.238954 5.260367 4.349000 3.690694 4.741862 6.766626 5.743005 6.451610 6.051563 7.257545 1.411606 7.927212 2.467343 0.000000 5.722819 3.766576 6.354993 6.910367 8.149217 8.546296 4.470747 4.486586 5.411082 5.558987 4.685327 4.337404 5.215366 6.864266 5.760006 6.422670 6.211677 7.442391 2.427160 7.712046 1.413099 2.830671 0.000000 6.105065 3.702793 6.098954 7.583966 9.451060 9.840427 4.929838 5.075834 5.963032 5.742726 5.406714 4.879210 5.918895 7.143121 6.764971 7.528137 7.184299 7.423192 2.431192 8.969762 2.837954 1.412466 2.446924 0.000000 6.434920 4.239545 6.763084 7.760884 9.309311 9.742446 5.122142 5.181094 6.040311 5.880705 5.549512 5.143894 6.121207 7.187736 6.776345 7.520930 7.258466 7.510896 2.809576 8.880504 2.458112 2.454018 1.414663 1.415464 0.000000 6.965838 4.842628 7.567558 7.934738 4.553825 6.285111 2.121794 7.147594 1.110428 2.178503 2.825583 4.179128 5.191310 2.804781 2.928537 4.283303 5.286060 4.239204 4.907158 5.046054 4.689982 5.792481 5.416671 6.392099 6.226210 0.000000 6.931456 4.816536 7.217238 7.965545 4.597279 6.301930 2.127583 7.487199 1.111782 2.181125 2.844664 4.188578 5.185028 2.788905 2.959826 4.301596 5.284883 4.229878 5.267859 5.070730 5.509495 6.008543 6.428848 6.862199 7.051170 1.786032 0.000000 7.692315 4.857213 7.669547 9.048403 7.026347 8.519594 2.706975 7.882023 2.176606 1.109795 4.039651 4.960506 6.284410 2.179200 4.883757 6.248442 6.877888 2.799579 4.848860 7.309098 5.313067 4.997188 5.849881 5.572696 5.972101 3.094195 2.537093 0.000000 7.742478 4.908515 8.021171 9.037191 6.989630 8.505193 2.717565 7.583710 2.175549 1.108909 4.037736 4.970370 6.304413 2.181861 4.867179 6.238693 6.887383 2.801801 4.485511 7.289390 4.486240 4.770387 4.745738 5.019217 5.005912 2.520093 3.095487 1.783113 0.000000 5.315867 2.460092 5.473588 6.699848 6.024539 6.976476 1.020196 5.403344 2.142720 2.545075 2.070430 2.609687 4.000338 4.072693 3.365002 4.540871 4.823990 5.009705 2.550977 5.872401 3.110034 3.156064 4.026468 4.066840 4.436503 2.901117 2.853736 2.485458 2.566083 0.000000 9.376840 6.891471 9.796878 10.450961 6.629847 8.636045 4.151824 9.457842 2.790328 2.179357 5.230514 6.526192 7.666801 1.108868 5.424098 6.784968 7.828635 2.180363 6.722448 7.394479 6.554541 7.218745 6.887717 7.522893 7.364440 2.572717 3.108023 3.093928 2.534004 4.525292 0.000000 9.332546 6.851992 9.508982 10.457750 6.668362 8.649212 4.142766 9.694486 2.790287 2.179227 5.229809 6.515971 7.647777 1.108695 5.437505 6.792380 7.818181 2.180621 6.965968 7.412962 7.140789 7.366593 7.684409 7.898175 8.046820 3.135064 2.554764 2.529556 3.095336 4.477597 1.776021 0.000000 5.764137 4.650050 6.505427 6.394450 2.364967 3.974382 2.727341 6.438819 2.646535 4.177932 2.188062 3.444870 3.875075 4.869645 1.091653 2.158413 3.440316 6.385220 5.287840 2.722114 5.206134 6.457766 6.337454 7.394951 7.345995 2.406251 2.451954 4.718635 4.690494 3.737197 4.738381 4.765552 0.000000 2.917255 4.617086 4.110054 2.501137 4.087807 2.602119 5.362438 4.166058 6.317645 7.739204 3.981275 3.458488 2.181306 8.860372 3.463046 2.196747 1.093992 10.254379 5.634696 2.705870 5.686142 6.901931 7.015476 8.024801 8.080451 6.315618 6.310423 7.962368 7.974536 5.899702 8.862091 8.849070 4.346307 0.000000 10.333668 7.436903 10.512219 11.639843 8.906342 10.717211 5.209013 10.160043 4.267454 2.835239 6.542605 7.552417 8.882718 2.198657 7.190716 8.596627 9.388985 1.106103 6.950312 9.470408 6.937447 6.952674 6.896657 6.918046 6.886042 4.458150 4.797603 3.162807 2.614459 5.063216 2.548184 3.107741 6.765937 10.474126 0.000000 11.261810 8.495411 11.416208 12.491452 8.942913 10.957334 5.981663 11.323991 4.757384 3.531587 7.243116 8.420047 9.676225 2.199716 7.639144 9.034460 9.997256 1.104897 8.244358 9.709126 8.294682 8.357117 8.434061 8.500761 8.535225 4.924716 4.911234 3.814895 3.815332 6.038579 2.522389 2.526360 7.014223 11.060017 1.786198 0.000000 10.299694 7.407459 10.249915 11.651764 8.935929 10.729905 5.207207 10.388964 4.270990 2.840145 6.546963 7.549543 8.871744 2.198791 7.204178 8.605750 9.384566 1.106088 7.195305 9.486921 7.503932 7.115789 7.704006 7.335634 7.623568 4.808811 4.459379 2.617094 3.170491 5.027355 3.107593 2.544910 6.787108 10.467259 1.786429 1.785982 0.000000 2.363222 4.169357 3.409011 2.686691 7.958093 6.898821 6.523670 1.034343 7.904283 8.814656 5.596909 4.290618 3.639810 10.263398 6.163798 5.692310 4.472672 11.280979 4.364520 6.774433 4.346191 5.169549 5.156571 5.860109 5.862599 8.022291 8.426217 8.895709 8.536955 6.412901 10.367967 10.660895 7.211624 4.475030 11.109863 12.288919 11.392190 0.000000 2.386386 2.922511 2.805812 3.570523 8.092404 7.430694 5.589373 1.033521 7.035178 7.739114 4.925600 3.560025 3.426628 9.252594 5.842041 5.728993 4.654589 10.134356 3.008712 7.046883 3.403556 3.571106 4.230181 4.363924 4.657118 7.336567 7.606210 7.674669 7.434169 5.253033 9.497639 9.682857 6.878256 4.998376 9.947900 11.187965 10.133530 1.728212 0.000000 4.186993 2.759901 5.163191 5.207076 6.133334 6.365165 3.391530 3.371558 4.491094 5.236672 3.028551 2.647058 3.301795 6.568145 3.859483 4.313707 4.105367 7.552519 2.180217 5.575872 1.094059 3.454694 2.188449 3.931558 3.453807 4.392341 5.334199 5.632015 4.772140 3.383024 6.515531 7.164173 4.574344 4.910090 7.280898 8.504713 7.876049 4.114451 3.572713 0.000000 5.050741 2.576125 4.576640 6.664860 8.822893 9.078281 4.341735 4.627858 5.559602 5.540088 4.670544 3.959868 4.964359 7.039961 6.074768 6.758732 6.306100 7.483907 2.168439 8.244561 3.447152 1.094286 3.924586 2.196456 3.456640 6.271715 6.181324 5.068014 5.211631 3.428225 7.627909 7.527403 6.804184 7.132037 7.285076 8.587240 7.188310 5.549130 3.856362 4.341484 0.000000 6.332615 4.661945 7.152138 7.345745 8.282197 8.701923 5.079281 5.012248 5.860947 6.044734 5.237968 5.010465 5.768968 7.214471 6.128526 6.736850 6.602896 7.802624 3.419385 7.902487 2.169350 3.926034 1.095400 3.441053 2.180371 5.663183 6.907803 6.495097 5.178252 4.792326 7.074549 8.082058 6.625096 7.352625 7.190390 8.723200 8.195492 5.544407 4.910484 2.511870 5.019873 0.000000 6.938926 4.569273 6.744928 8.445784 10.453622 10.862497 5.782307 5.929487 6.742443 6.338420 6.352101 5.828094 6.870049 7.676095 7.739472 8.530689 8.169793 7.765261 3.423799 9.985593 3.933255 2.171316 3.441612 1.095321 2.182202 7.245482 7.609135 6.041857 5.613750 4.849338 8.139414 8.435881 8.346339 9.002126 7.222162 8.832730 7.565952 6.674378 5.116392 5.026761 2.528274 4.349528 0.000000 7.450089 5.334183 7.789848 8.727013 10.224342 10.703947 6.071308 6.089494 6.862581 6.558261 6.566714 6.219157 7.178075 7.748492 7.756475 8.518894 8.285237 7.912424 3.904471 9.842242 3.448390 3.445547 2.180858 2.181776 1.094896 6.982890 7.909289 6.684753 5.591311 5.393949 7.876296 8.680790 8.268331 9.090026 7.166200 8.890259 8.054808 6.678720 5.557311 4.358032 4.365170 2.513490 2.516358 0.000000 7.245538 7.374625 8.225424 7.122772 0.994530 2.380947 6.026509 8.197072 5.881765 7.354213 5.174522 5.978593 5.643778 7.700908 3.750590 3.259972 4.437741 9.240960 8.159496 1.963762 7.915956 9.458132 9.058856 10.424692 10.249986 5.419872 5.460432 7.933527 7.895343 7.014825 7.345582 7.386734 3.328303 4.628636 9.705971 9.638829 9.737423 8.670063 8.927556 7.024896 9.803323 9.137868 11.434819 11.149862 0.000000 C17H20N2O5S 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 0 344.25729999999976 AuxInfo=1/0/N:18,14,10,25,23,24,21,22,9,15,17,16,19,11,13,12,20,8,7,5,6,3,4,2,1/E:(5,6)(7,8)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:45SOO1O1OO1NNCCC3C3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s7;s9;s7;s2s11;s1s12;s10;s11;s15;s13s16;s14;s2;s5s6s16;s19;s19;s21;s22;s23s24;s9;s9;s10;s10;s7;s14;s14;s15;s17;s18;s18;s18;s8;s8;s21;s22;s23;s24;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1995599 0.1532536 0.0966062 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= 18915 NPrTT= 95850 LenC2= 15728 LenP2D= 47692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.42D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 285 285 285 285 285 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1540.98625057537 -1541.16418915816 -0.177938582784 -1540.58881534630 0.575373811855 -1540.97061935299 -0.381804006691 -1541.76019101093 -0.789571657937 -1541.76428756939 -0.004096558457 -1541.80048887031 -0.036201300919 -1541.80852641549 -0.008037545187 -1541.81017501546 -0.001648599968 -1541.81039732230 -0.000222306840 -1541.81043037026 -0.000033047963 -1541.81043637901 -0.000006008745 -1541.81073770528 -0.000301326269 -1541.81074283991 -0.000005134627 -1541.81073985351 0.000002986394 -1541.81074342007 -0.000003566554 -1541.81074353983 -0.000000119765 -1541.81074354576 -0.000000005926 -1541.81074354677 -0.000000001014 -1541.81074354711 -0.000000000343 -1541.81074354712 -0.000000000004 -1541.81074354711 0.000000000009 -1541.81074355 22 1.535324011448e+03 -8.334378695465e+03 2.897512748598e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289120 IEndB= 289120 NGot= 536870912 MDV= 536687535 LenX= 536687535 LenY= 536598290 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= 536870160 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= 720000000 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= 1.94D-14 1.00D-09 XBig12= 5.85D+02 1.36D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 3.27D+02 3.31D+00. 135 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 1.26D+00 1.06D-01. 135 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 1.72D-03 3.56D-03. 100 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 4.68D-07 4.29D-05. 18 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 3.68D-11 4.65D-07. 3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 5.90D-15 6.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 661 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.977 33.713 294.057 -0.824 12.274 176.522 526.687 97.218 526.799 11.643 60.087 399.055 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4195.500S 2017-04-10T12:10:58.000+02:00 -88.30885 -18.82766 -18.81661 -18.77085 -18.76343 -18.76310 -14.03548 -14.03002 -10.04461 -9.99774 -9.98807 -9.98033 -9.96541 -9.95079 -9.94615 -9.92976 -9.92961 -9.92762 -9.92725 -9.92596 -9.92564 -9.92182 -9.91574 -9.91030 -9.89532 -7.89920 -5.91864 -5.91784 -5.91648 -1.02135 -1.00895 -0.97852 -0.94095 -0.88189 -0.87994 -0.81876 -0.81066 -0.79401 -0.74218 -0.73339 -0.70905 -0.69745 -0.69023 -0.66176 -0.64094 -0.62678 -0.59828 -0.57558 -0.56710 -0.55941 -0.55130 -0.53684 -0.51719 -0.50078 -0.48259 -0.47590 -0.46335 -0.45325 -0.44875 -0.44798 -0.43651 -0.43271 -0.42196 -0.41567 -0.41273 -0.40752 -0.40072 -0.39660 -0.39321 -0.38962 -0.38578 -0.37757 -0.36910 -0.35938 -0.35128 -0.34584 -0.34040 -0.33824 -0.33175 -0.31666 -0.31408 -0.30936 -0.30643 -0.30008 -0.29171 -0.28040 -0.27280 -0.25641 -0.24934 -0.24701 -0.24187 -0.23988 -0.23524 -0.23102 -0.22027 -0.19441 -0.10144 -0.08417 -0.06500 -0.05779 -0.05022 -0.02894 -0.01039 -0.00628 0.02373 0.03479 0.03697 0.05878 0.06456 0.06854 0.07410 0.08164 0.09223 0.09499 0.10181 0.11194 0.11765 0.12252 0.12549 0.12666 0.13095 0.13422 0.13512 0.13765 0.14336 0.15635 0.16474 0.16542 0.16962 0.17321 0.17429 0.19054 0.19551 0.20302 0.21226 0.21470 0.21887 0.22515 0.23095 0.23985 0.24269 0.25331 0.25450 0.25693 0.26201 0.26513 0.26828 0.27775 0.27892 0.29225 0.29607 0.30004 0.30503 0.30818 0.31307 0.32311 0.32683 0.33228 0.34030 0.34254 0.34331 0.34709 0.35168 0.36189 0.36463 0.37064 0.37701 0.37877 0.38480 0.38833 0.39192 0.39261 0.40201 0.40977 0.41328 0.42038 0.42487 0.42877 0.43871 0.44864 0.45397 0.46342 0.46991 0.47263 0.47670 0.48405 0.49304 0.49529 0.51351 0.52895 0.53934 0.55131 0.55328 0.56879 0.58747 0.59544 0.59579 0.59938 0.60119 0.61768 0.62555 0.62798 0.63468 0.64565 0.65200 0.66248 0.67044 0.69188 0.69815 0.70748 0.72475 0.73163 0.76326 0.77527 0.77716 0.79049 0.80868 0.81431 0.82135 0.83807 0.84417 0.85083 0.86599 0.87034 0.89538 0.89867 0.90236 0.91514 0.93109 0.93781 0.94101 0.95896 0.96588 0.98177 0.99728 1.00333 1.00727 1.02100 1.03860 1.04336 1.05503 1.06998 1.07665 1.08255 1.08519 1.11067 1.11334 1.11925 1.13333 1.13872 1.15056 1.15197 1.18053 1.19399 1.21127 1.21868 1.26946 1.28129 1.32372 1.36250 1.39831 1.42980 1.45054 1.49216 1.53346 1.57116 1.59157 1.71901 1.81010 5.05680 5.06749 5.11047 7.38187 22.25148 22.29580 22.47924 22.48993 22.50496 22.54097 22.57183 22.58182 22.59620 22.61201 22.62702 22.65007 22.65417 22.68115 22.71429 22.74994 22.78148 31.38937 31.53736 41.43329 41.44940 41.45672 41.53874 41.56424 191.62277 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 O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.937071 -0.305524 -0.514922 -0.539604 -0.447947 -0.235535 -0.420688 -0.719827 -0.345508 -0.421223 0.421726 0.190692 -0.189104 -0.337930 -0.488044 0.323137 -0.445401 -0.687451 0.330089 0.094583 -0.293026 -0.408724 -0.216732 -0.191175 -0.252799 0.216155 0.218163 0.203569 0.213381 0.337493 0.197607 0.198787 0.296861 0.329725 0.211633 0.221687 0.211882 0.342032 0.336292 0.267256 0.271509 0.233037 0.235133 0.233928 0.387736 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O O O O N N C C C C C C C C C C C C C C C C C 0.937071 -0.305524 -0.514922 -0.539604 -0.060212 -0.235535 -0.083195 -0.041503 0.088810 -0.004273 0.421726 0.190692 -0.189104 0.058464 -0.191183 0.323137 -0.115676 -0.042249 0.330089 0.094583 -0.025769 -0.137216 0.016305 0.043958 -0.018871 0.00000 -3.68776578e+00 -3.90552129e-01 1.11993282e+00 2.84976830e+02 3.37134240e+01 2.94056636e+02 -8.23885619e-01 1.22739324e+01 1.76521668e+02 -3.3164 -0.0010 -0.0007 0.0009 1.6260 4.0352 16.8627 22.3899 31.6064 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 16.5184 22.2226 31.5073 35.7898 42.1671 48.1990 55.0085 57.5730 84.4560 100.0838 116.2854 121.9348 141.9540 152.1231 161.3448 174.8693 183.3102 193.2775 228.2686 229.1249 232.8627 242.6819 246.3218 268.0926 283.1817 313.4141 345.1946 359.3003 395.0630 405.8236 410.4164 428.3207 431.8303 467.8230 485.4029 488.9955 502.6949 559.1874 567.8688 575.2961 601.7393 609.5500 619.2218 636.2890 688.4246 702.3515 736.4072 740.0368 753.1553 762.0246 774.7129 804.2701 806.5140 814.2374 832.3239 844.6159 898.4305 900.0197 902.7521 917.0987 921.3971 944.8361 954.6424 967.2480 986.2006 989.5719 1018.1763 1021.0513 1038.8591 1062.8950 1073.6575 1078.3037 1080.4504 1111.2907 1142.4651 1149.0073 1153.9665 1169.7449 1175.0411 1187.7061 1200.0658 1221.8239 1269.2026 1284.0020 1292.2384 1300.1039 1308.9833 1319.8930 1346.5318 1364.4487 1381.3529 1385.0201 1393.7639 1439.9472 1443.5119 1459.1160 1468.6003 1470.0570 1474.7565 1478.8663 1486.8820 1499.3399 1512.0418 1527.0134 1570.8265 1596.3071 1602.2494 1622.3279 1649.5888 2935.4897 2963.8631 2974.6734 2977.4002 2978.7708 3010.0337 3039.1783 3074.0267 3078.7057 3134.9357 3144.1610 3159.1552 3167.2626 3168.6457 3175.8715 3190.4361 3361.4830 3528.9765 3531.8922 3561.9675 5.0986 4.3088 5.0461 4.8331 6.4150 4.6364 7.1007 1.8566 3.8010 8.6214 2.6783 4.4213 4.6114 2.6517 1.8666 4.3868 4.3348 5.4950 2.0878 1.4035 5.3427 4.4561 5.5872 4.5703 5.5666 8.0118 5.4918 4.3156 4.4215 2.1271 1.7809 5.8326 4.3903 4.5057 3.4616 4.8718 3.8185 4.5708 5.4657 3.3723 4.5265 5.3341 1.8586 5.0019 2.4003 5.6695 2.4438 1.4091 1.8624 3.1161 4.2167 1.8569 1.1483 10.2586 1.2603 6.2855 1.9032 1.4836 1.4124 4.0497 1.5701 1.1713 4.9862 1.3703 4.8772 1.3826 2.1798 3.5911 2.8887 2.6234 1.6840 1.5344 2.2276 2.3393 3.0102 1.9086 1.5744 1.1065 1.5017 1.9395 2.0091 1.3058 1.3547 1.1539 1.0597 1.7193 1.3324 2.0484 1.8585 2.0582 2.3820 8.8059 1.2252 3.5090 2.7302 2.3180 2.2229 1.0780 1.0655 1.0434 1.0748 1.1188 3.3929 1.0980 4.8171 6.2744 6.7394 7.7883 8.7544 1.0584 1.0599 1.0640 1.0372 1.0947 1.1007 1.1044 1.1009 1.0993 1.0852 1.0892 1.0929 1.0960 1.0923 1.1011 1.0913 1.0413 1.1001 1.0642 1.0770 0.0008 0.0013 0.0030 0.0036 0.0067 0.0063 0.0127 0.0036 0.0160 0.0509 0.0213 0.0387 0.0547 0.0362 0.0286 0.0790 0.0858 0.1209 0.0641 0.0434 0.1707 0.1546 0.1997 0.1935 0.2630 0.4637 0.3856 0.3283 0.4066 0.2064 0.1767 0.6305 0.4824 0.5810 0.4805 0.6864 0.5685 0.8421 1.0385 0.6576 0.9657 1.1677 0.4199 1.1931 0.6702 1.6478 0.7808 0.4547 0.6224 1.0661 1.4911 0.7077 0.4401 4.0072 0.5144 2.6419 0.9051 0.7081 0.6782 2.0068 0.7854 0.6161 2.6773 0.7553 2.7948 0.7977 1.3314 2.2058 1.8368 1.7462 1.1437 1.0512 1.5321 1.7021 2.3149 1.4846 1.2352 0.8920 1.2217 1.6120 1.7048 1.1486 1.2858 1.1209 1.0426 1.7122 1.3451 2.1025 1.9854 2.2576 2.6779 9.9526 1.4023 4.2868 3.3518 2.9076 2.8247 1.3726 1.3653 1.3445 1.4001 1.4819 4.5703 1.5085 7.0032 9.4201 10.1937 12.0773 14.0355 5.3734 5.4857 5.5473 5.4171 5.7229 5.8756 6.0101 6.1294 6.1390 6.2838 6.3443 6.4263 6.4780 6.4617 6.5431 6.5449 6.9326 8.0723 7.8212 8.0513 0.6350 0.2328 1.4254 0.8101 3.2911 0.1446 0.9498 0.0465 0.7517 0.2801 0.8671 2.9461 0.9175 2.7288 32.9865 2.8203 7.1456 3.5903 10.1742 4.2798 2.0042 1.2042 3.0327 3.0163 6.1734 4.8137 11.2179 1.7637 47.6626 31.7566 61.0243 6.7805 32.5393 101.6733 20.6917 26.6314 9.8716 8.4743 23.1846 56.1036 39.8809 8.8566 65.8488 11.1855 22.5521 23.6938 43.2294 0.0464 56.2858 66.4906 1.0563 51.8706 0.6727 130.3968 5.8608 50.2012 7.3110 5.4998 1.8355 74.4234 21.5882 0.2360 51.1026 0.8148 2.8977 0.2557 13.7218 20.1780 248.9463 67.0465 9.8187 11.7223 1.4303 21.7273 44.2329 167.7715 7.0393 1.0950 40.0341 93.7658 105.3521 0.3936 23.2885 1.4188 0.4823 41.2068 2.7763 176.5133 34.7711 2.4758 45.9555 6.6136 9.4474 20.5528 4.9237 36.6824 75.3085 6.0308 1.3264 13.0788 22.5319 68.1197 175.6382 20.6067 121.4825 38.3272 33.1052 259.9698 197.3007 44.2146 4.0879 52.4689 33.8589 28.8129 0.5965 44.1065 74.6672 46.4822 0.8107 10.7488 20.8135 7.8679 26.0896 9.2996 4.4495 25.0111 21.6894 51.9334 49.2140 16 8 8 8 8 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