Gaussian 09 GINC-KIMIK2073 CBGUSER 000180060 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.16879999999986 0 1 AuxInfo=1/0/N:20,14,15,17,16,18,11,9,5,12,7,6,19,13,8,10,4,2,1,3/E:(2,3)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:36OOOO1CC3C3C3C3C3C3C3C3CCC3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;s1s7;s6s7;s2s8;s7;s11;s3s10s12;s5;s5;s12;s2;s16;s3s4s18;s17;s5;s9;s11;s14;s14;s14;s15;s15;s15;s16;s17;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4919.inp" -scrdir="/scratch/" chk=000180060.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000180060 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 2 2 3 3 4 5 5 5 5 6 7 7 7 8 9 10 11 11 12 12 14 14 14 15 15 15 16 16 17 17 17 18 18 20 20 20 6 8 10 17 13 19 19 6 14 15 21 9 8 9 11 10 22 13 12 23 13 16 24 25 26 27 28 29 18 30 20 31 32 19 33 34 35 36 1.4185 1.3972 1.3608 1.4761 1.38 1.4286 1.2025 1.4954 1.5324 1.5324 1.1234 1.3657 1.431 1.4494 1.3903 1.4028 1.072 1.4178 1.4053 1.0872 1.4192 1.4538 1.099 1.0954 1.0961 1.0961 1.0954 1.099 1.3475 1.094 1.5136 1.104 1.104 1.4563 1.092 1.0967 1.0989 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 13 6 6 6 14 14 15 1 1 5 8 8 9 1 1 7 6 6 7 2 2 8 7 7 12 11 11 13 3 3 10 5 5 5 24 24 25 5 5 5 27 27 28 12 12 18 2 2 2 20 20 31 16 16 19 3 3 4 17 17 17 34 34 35 1 2 3 5 5 5 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 8 17 19 14 15 21 15 21 21 5 9 9 9 11 11 7 10 10 7 22 22 8 13 13 12 23 23 13 16 16 10 12 12 24 25 26 25 26 26 27 28 29 28 29 29 18 30 30 20 31 32 31 32 32 19 33 33 4 18 18 34 35 36 35 36 36 105.0377 117.9556 121.1965 109.9437 109.9436 107.843 111.6166 108.6997 108.6998 114.0483 111.9324 134.0193 105.4865 119.9787 134.5347 110.4372 126.0544 123.5085 107.1062 128.1594 124.7344 116.3227 128.8188 114.8585 118.3683 120.7143 120.9174 120.7005 121.5994 117.7001 115.9744 121.4401 122.5855 111.2766 111.2838 111.6165 107.4685 107.2041 107.7775 111.6166 111.2837 111.2766 107.7776 107.204 107.4685 120.9079 117.6127 121.4795 102.3434 108.1668 108.1651 113.6208 113.6222 110.357 121.7354 123.1312 115.1334 112.0295 117.0202 130.9503 111.011 111.4226 111.4231 108.0683 108.0683 106.656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 17 17 10 10 10 19 19 13 13 14 14 15 15 21 21 6 6 6 15 15 15 21 21 21 6 6 6 14 14 14 21 21 21 1 1 5 5 9 9 11 11 8 8 11 11 8 8 9 9 1 1 7 7 2 2 8 8 7 7 23 23 11 11 16 16 11 11 13 13 12 12 30 30 2 2 2 31 31 31 32 32 32 16 16 33 33 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 6 6 8 8 10 10 17 17 17 13 13 19 19 6 6 6 6 6 6 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 9 9 9 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 5 9 7 10 8 13 20 31 32 10 12 4 18 1 9 1 9 1 9 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 7 22 7 22 1 10 1 10 6 22 6 22 12 23 12 23 2 13 2 13 3 12 3 12 13 16 13 16 3 10 3 10 18 30 18 30 19 33 19 33 34 35 36 34 35 36 34 35 36 3 4 3 4 179.9985 -0.0005 0.0003 -179.9996 179.9984 -0.0012 -179.9929 -59.7619 59.7752 -179.9863 0.0144 179.9834 -0.0189 61.6343 -118.367 -61.6342 118.3645 -179.9999 -0.0012 -60.1325 -179.9617 59.5856 62.1499 -57.6793 -178.1319 -177.9685 62.2022 -58.2504 -59.5834 179.9638 60.1346 178.134 57.6813 -62.1479 58.2525 -62.2002 177.9706 0.0004 -179.9985 -179.9982 0.0028 -0.0001 179.9998 -179.9994 0.0005 -0.0002 179.9988 179.9989 -0.0021 -0.0002 -179.9994 -179.9993 0.0016 -0.0002 179.9994 179.9998 -0.0005 0.0004 179.9998 -179.9992 0.0002 -0.0001 -179.9991 179.9991 0.0001 179.9994 0.0001 -0.0016 179.9991 179.9929 -0.0075 -0.006 179.9935 0.0009 -179.9994 -179.9986 0.0011 -179.988 -59.4844 59.5079 63.6496 -175.8467 -56.8544 -63.6271 56.8766 175.8689 0.0114 -179.9914 -179.9884 0.0088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 216 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10199 LenP2D= 32723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.37D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00334 0.00338 0.00586 0.00689 0.00817 0.01364 0.01472 0.01491 0.01685 0.01697 0.01772 0.01780 0.01868 0.01910 0.01926 0.01974 0.02017 0.02051 0.02073 0.02123 0.02143 0.02211 0.02325 0.03922 0.04667 0.05416 0.05511 0.05517 0.05594 0.05636 0.05639 0.05822 0.05853 0.05919 0.11483 0.12996 0.13366 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16023 0.16103 0.16317 0.16828 0.18082 0.21809 0.22471 0.23452 0.23680 0.24547 0.24735 0.25000 0.25000 0.25000 0.25023 0.25269 0.26686 0.28799 0.29206 0.31069 0.31362 0.31957 0.32694 0.33258 0.33382 0.33695 0.33791 0.33799 0.33809 0.33986 0.34114 0.34149 0.34201 0.34275 0.34333 0.34381 0.34587 0.35166 0.36325 0.36678 0.36979 0.37155 0.37966 0.40017 0.40584 0.41695 0.42837 0.44138 0.44779 0.46218 0.46623 0.47681 0.50187 0.54547 0.55605 0.96077 RFO step: Lambda=-1.44612960D-06. 1 2 3 0.00175356 0.00000265 0.00000000 0.00000248 0.00000148 0.00000148 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 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 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 2.70828 2.64964 2.61730 2.82984 2.65921 2.75109 2.35601 2.83934 2.93640 2.93644 2.09310 2.60717 2.69826 2.75223 2.65941 2.67014 2.05630 2.69490 2.68140 2.06771 2.72103 2.73729 2.08647 2.08835 2.08736 2.08736 2.08830 2.08637 2.60112 2.07238 2.88141 2.08445 2.08458 2.75635 2.06480 2.08877 2.08526 2.08520 1.85083 2.14064 2.14614 1.94104 1.94047 1.85579 1.93590 1.89355 1.89415 2.01527 1.92474 2.34318 1.84539 2.08049 2.35731 1.92315 2.17522 2.18482 1.88067 2.19142 2.21110 2.02786 2.25991 1.99542 2.06195 2.12813 2.09310 2.11344 2.12578 2.04397 2.05358 2.09935 2.13026 1.92739 1.92107 1.94368 1.89091 1.88816 1.89129 1.94376 1.92125 1.92657 1.89153 1.88828 1.89113 2.13808 2.05688 2.08823 1.83902 1.90519 1.90428 1.95995 1.95974 1.89407 2.12748 2.13443 2.02127 2.03567 2.01135 2.23616 1.91050 1.93608 1.93567 1.89393 1.89402 1.89265 3.14072 -0.00072 0.00036 -3.13990 -3.14098 0.00126 -3.14012 -1.03176 1.03543 -3.14126 0.00059 -3.14019 -0.00098 1.08895 -2.05283 -1.07762 2.06378 -3.13613 0.00527 -1.08926 3.10691 1.00897 1.07990 -1.00712 -3.10506 -3.12438 1.07179 -1.02615 -1.01179 -3.11020 1.08609 3.10191 1.00351 -1.08339 1.02337 -1.07504 3.12125 0.00079 -3.14144 -3.14062 0.00033 0.00010 3.14035 -3.14094 -0.00068 -0.00054 -3.14148 3.14036 -0.00058 0.00052 -3.14133 -3.14031 0.00102 -0.00069 3.14036 -3.14075 0.00029 -0.00014 3.14119 -3.14110 0.00023 -0.00003 3.14085 -3.14137 -0.00049 3.14096 -0.00036 0.00005 -3.14128 -3.14115 0.00015 -0.00024 3.14106 -0.00020 3.14144 -3.14150 0.00015 3.14096 -1.05275 1.05163 1.06885 -3.12486 -1.02048 -1.07133 1.01815 3.12254 0.00078 3.13967 -3.14086 -0.00197 0.00013 -0.00005 0.00004 -0.00037 0.00022 -0.00029 0.00011 -0.00012 0.00008 0.00006 0.00002 0.00006 0.00008 -0.00009 -0.00004 0.00021 -0.00002 -0.00009 0.00002 0.00001 -0.00005 0.00005 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 0.00014 -0.00002 -0.00013 0.00010 0.00007 0.00008 -0.00001 0.00007 -0.00005 -0.00003 -0.00007 0.00003 0.00010 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00005 0.00006 -0.00001 -0.00005 0.00001 -0.00011 0.00010 -0.00002 0.00001 0.00002 0.00005 -0.00003 -0.00002 0.00002 0.00002 -0.00004 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 0.00004 0.00014 -0.00004 0.00000 -0.00008 -0.00008 0.00006 0.00004 -0.00003 0.00000 0.00013 -0.00006 -0.00008 0.00009 -0.00005 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00002 0.00003 -0.00002 -0.00001 -0.00007 0.00004 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 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0.00062 0.00124 0.00164 0.00131 0.00101 0.00068 -0.00069 -0.00081 -0.00059 -0.00095 -0.00108 -0.00086 0.00033 0.00021 0.00043 -0.00334 0.00564 -0.00303 0.00595 2.70890 2.64946 2.61739 2.82835 2.65994 2.75007 2.35631 2.83865 2.93683 2.93680 2.09327 2.60734 2.69839 2.75176 2.65930 2.67059 2.05624 2.69462 2.68142 2.06772 2.72104 2.73719 2.08636 2.08823 2.08722 2.08721 2.08817 2.08625 2.60142 2.07235 2.88110 2.08479 2.08487 2.75621 2.06470 2.08899 2.08505 2.08505 1.85055 2.14058 2.14635 1.94123 1.94073 1.85630 1.93534 1.89336 1.89396 2.01544 1.92465 2.34310 1.84536 2.08023 2.35759 1.92340 2.17496 2.18482 1.88081 2.19001 2.21236 2.02758 2.26016 1.99544 2.06223 2.12814 2.09282 2.11338 2.12591 2.04390 2.05377 2.09915 2.13027 1.92727 1.92090 1.94373 1.89102 1.88814 1.89145 1.94380 1.92106 1.92648 1.89167 1.88824 1.89128 2.13806 2.05708 2.08804 1.83997 1.90519 1.90481 1.95934 1.95935 1.89366 2.12751 2.13405 2.02162 2.03596 2.01139 2.23582 1.91052 1.93595 1.93565 1.89389 1.89394 1.89291 3.14143 -0.00009 0.00026 -3.14020 -3.14032 0.00220 -3.13874 -1.03057 1.03645 3.14043 -0.00037 3.13811 0.00204 1.09023 -2.05145 -1.07593 2.06556 -3.13467 0.00682 -1.08997 3.10624 1.00818 1.07926 -1.00772 -3.10578 -3.12570 1.07050 -1.02756 -1.01190 -3.11039 1.08589 3.10178 1.00329 -1.08361 1.02392 -1.07457 3.12171 -0.00011 3.14149 3.14158 -0.00001 -0.00032 3.14013 -3.14108 -0.00063 0.00026 -3.14134 3.14082 -0.00078 0.00078 -3.14140 -3.13968 0.00133 -0.00047 3.14034 -3.14076 0.00005 0.00026 3.14104 -3.14043 0.00035 -0.00040 3.14107 -3.14142 0.00005 3.14057 -0.00019 -0.00090 3.14152 -3.14109 0.00083 0.00038 -3.14088 0.00143 -3.14044 -3.14049 0.00082 3.14027 -1.05356 1.05104 1.06789 -3.12593 -1.02133 -1.07100 1.01836 3.12297 -0.00256 -3.13787 3.13929 0.00398 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000366 0.000058 0.007432 0.001754 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.402938e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 5 5 5 5 6 7 7 7 8 9 10 11 11 12 12 14 14 14 15 15 15 16 16 17 17 17 18 18 20 20 20 6 8 10 17 13 19 19 6 14 15 21 9 8 9 11 10 22 13 12 23 13 16 24 25 26 27 28 29 18 30 20 31 32 19 33 34 35 36 1.4332 1.4021 1.385 1.4975 1.4072 1.4558 1.2467 1.5025 1.5539 1.5539 1.1076 1.3797 1.4279 1.4564 1.4073 1.413 1.0881 1.4261 1.4189 1.0942 1.4399 1.4485 1.1041 1.1051 1.1046 1.1046 1.1051 1.1041 1.3765 1.0967 1.5248 1.103 1.1031 1.4586 1.0926 1.1053 1.1035 1.1034 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 6 10 13 6 6 6 14 14 15 1 1 5 8 8 9 1 1 7 6 6 7 2 2 8 7 7 12 11 11 13 3 3 10 5 5 5 24 24 25 5 5 5 27 27 28 12 12 18 2 2 2 20 20 31 16 16 19 3 3 4 17 17 17 34 34 35 1 2 3 5 5 5 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 8 17 19 14 15 21 15 21 21 5 9 9 9 11 11 7 10 10 7 22 22 8 13 13 12 23 23 13 16 16 10 12 12 24 25 26 25 26 26 27 28 29 28 29 29 18 30 30 20 31 32 31 32 32 19 33 33 4 18 18 34 35 36 35 36 36 106.0446 122.6498 122.9646 111.2135 111.1808 106.3288 110.919 108.4925 108.5265 115.4662 110.2796 134.2542 105.7331 119.2032 135.0637 110.1884 124.6307 125.1809 107.7544 125.5589 126.6868 116.1878 129.4833 114.3289 118.1411 121.933 119.9258 121.091 121.7982 117.1108 117.6613 120.2838 122.0549 110.4313 110.069 111.3649 108.3409 108.1839 108.3631 111.3692 110.0794 110.3845 108.3765 108.1907 108.3539 122.5029 117.8504 119.6467 105.3682 109.1591 109.1074 112.297 112.2849 108.5219 121.8959 122.2941 115.8101 116.6353 115.242 128.1225 109.4636 110.9291 110.9055 108.5144 108.5191 108.4411 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 8 8 6 6 17 17 10 10 10 19 19 13 13 14 14 15 15 21 21 6 6 6 15 15 15 21 21 21 6 6 6 14 14 14 21 21 21 1 1 5 5 9 9 11 11 8 8 11 11 8 8 9 9 1 1 7 7 2 2 8 8 7 7 23 23 11 11 16 16 11 11 13 13 12 12 30 30 2 2 2 31 31 31 32 32 32 16 16 33 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 6 6 8 8 10 10 17 17 17 13 13 19 19 6 6 6 6 6 6 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 9 9 9 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 5 9 7 10 8 13 20 31 32 10 12 4 18 1 9 1 9 1 9 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 7 22 7 22 1 10 1 10 6 22 6 22 12 23 12 23 2 13 2 13 3 12 3 12 13 16 13 16 3 10 3 10 18 30 18 30 19 33 19 33 34 35 36 34 35 36 34 35 36 3 4 3 179.9503 -0.0414 0.0209 -179.9029 -179.965 0.072 -179.9156 -59.1156 59.326 180.0192 0.0339 180.0802 -0.0563 62.3924 -117.6185 -61.743 118.2461 -179.6869 0.3021 -62.4098 178.013 57.8098 61.8737 -57.7035 -177.9066 -179.0137 61.4091 -58.7941 -57.9713 -178.2011 62.2286 177.7266 57.4968 -62.0736 58.6345 -61.5953 178.8343 0.0452 180.0086 180.0557 0.0191 0.0055 179.9288 -179.9625 -0.0392 -0.0309 -179.9938 179.9295 -0.0334 0.0297 -179.9851 -179.9266 0.0586 -0.0394 179.9292 -179.952 0.0167 -0.0083 179.9767 -179.9718 0.0132 -0.0017 179.9576 -179.9873 -0.028 179.9638 -0.0208 0.0026 180.018 -179.9744 0.0088 -0.0135 -180.0303 -0.0117 -180.0087 -179.9946 0.0084 179.9635 -60.3181 60.2541 61.2405 -179.0411 -58.4689 -61.3824 58.336 178.9081 0.0448 -180.1103 180.042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 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 0 256.16879999999986 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0.25524 0.51463 0.25526 0.50909 0.23745 0.51076 0.27571 0.51062 0.25979 0.51063 0.25979 3.2403 3.4965 0.1830 4.7706 -120.4673 -104.4504 -118.3995 -7.1004 -0.5640 -0.9712 -6.0282 9.9887 -3.9605 -7.1004 -0.5640 -0.9712 72.7524 39.2301 45.6472 -33.3298 84.2081 24.1822 -24.8542 0.8659 12.6312 6.0740 -6325.2084 -2047.2488 -336.0542 -421.6375 -191.4284 -150.7759 -12.0348 -168.3736 -4.8875 -1383.3694 -1104.0954 -446.7481 -30.8140 -51.6710 -47.7742 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:20,14,15,17,16,18,11,9,5,12,7,6,19,13,8,10,4,2,1,3/E:(2,3)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:36OOOO1CC3C3C3C3C3C3C3C3CCC3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;s1s7;s6s7;s2s8;s7;s11;s3s10s12;s5;s5;s12;s2;s16;s3s4s18;s17;s5;s9;s11;s14;s14;s14;s15;s15;s15;s16;s17;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.822417 0.000000 4.907511 2.965339 0.000000 7.209913 5.081407 2.302426 0.000000 2.482598 5.251361 7.321361 9.614608 0.000000 1.433162 4.214929 5.936172 8.208466 1.502516 0.000000 2.320901 3.729916 4.233396 6.352287 3.783854 2.291299 0.000000 1.402127 2.375302 3.674761 5.958388 3.660141 2.265103 1.427860 0.000000 2.308258 4.638491 5.644752 7.800888 2.655975 1.379657 1.456416 2.299500 0.000000 2.492829 1.385014 2.424287 4.724738 4.943278 3.635621 2.521928 1.412975 3.672869 0.000000 3.636701 4.306360 3.770105 5.586280 5.163542 3.685477 1.407301 2.445427 2.646405 2.929516 0.000000 4.164066 3.830383 2.469233 4.167652 6.137353 4.635811 2.424358 2.773205 3.854171 2.507322 1.418938 0.000000 3.720590 2.542395 1.407195 3.605301 6.042152 4.610352 2.826261 2.385471 4.241638 1.426081 2.489349 1.439905 0.000000 3.036973 5.474950 7.767327 10.045750 1.553876 2.522240 4.629031 4.280555 3.683506 5.395365 5.989688 6.836417 6.583576 0.000000 3.030156 5.463469 7.758824 10.036511 1.553898 2.521766 4.628663 4.275544 3.686770 5.387356 5.989483 6.833165 6.576984 2.559954 0.000000 5.612524 5.006188 2.810615 3.654499 7.537029 6.035035 3.769671 4.219882 5.134036 3.794975 2.505516 1.448510 2.464241 8.243488 8.240377 0.000000 4.316682 1.497489 2.794661 4.403964 6.722060 5.712256 5.043729 3.785153 6.079969 2.529554 5.356189 4.540742 3.103829 6.857307 6.844886 5.415396 0.000000 6.449934 5.236728 2.461291 2.434578 8.579613 7.084184 4.901304 5.053674 6.326177 4.272054 3.771056 2.476998 2.846886 9.200471 9.195337 1.376454 5.255883 0.000000 6.218356 4.420630 1.455814 1.246748 8.557047 7.114908 5.164272 4.901144 6.619332 3.789510 4.344454 2.925537 2.515746 9.057048 9.049582 2.478662 4.104061 1.458597 0.000000 4.875382 2.403681 4.312664 5.733430 7.041241 6.307379 6.130169 4.750020 6.949332 3.737226 6.660663 5.984404 4.565031 6.982399 6.967008 6.927743 1.524777 6.773199 5.577172 0.000000 3.385317 6.204630 8.032866 10.294718 1.107620 2.102418 4.143947 4.366605 2.777718 5.733873 5.422384 6.566768 6.690428 2.175580 2.176046 7.896131 7.694035 9.042494 9.179055 8.099777 0.000000 3.356626 5.714924 6.505494 8.567797 3.066926 2.198546 2.280097 3.356685 1.088145 4.692863 3.105110 4.469755 5.100030 4.140205 4.146993 5.588381 7.141712 6.876158 7.351184 8.036459 2.769642 0.000000 4.513070 5.400376 4.648544 6.220334 5.668609 4.276249 2.192414 3.453612 3.018693 4.023500 1.094186 2.181680 3.477585 6.562242 6.564393 2.742685 6.431682 4.115346 4.977747 7.752495 5.724545 3.093549 0.000000 2.756156 4.770251 7.288749 9.545611 2.198046 2.802721 4.716556 4.041384 4.069889 4.936022 6.067713 6.706537 6.228393 1.104112 2.825243 8.131339 6.060313 8.956144 8.644453 6.036920 3.097447 4.746015 6.789795 0.000000 4.051073 6.444323 8.837526 11.120189 2.194153 3.475621 5.667702 5.342922 4.618423 6.448940 7.034381 7.918387 7.664642 1.105106 2.786385 9.326393 7.790643 10.295007 10.143182 7.778109 2.521072 4.938408 7.559350 1.791150 0.000000 3.384485 5.739407 7.770823 9.996955 2.210253 2.781141 4.561342 4.394791 3.638519 5.514950 5.816559 6.703010 6.571539 1.104585 3.529133 8.047199 7.108033 9.036684 8.982864 7.359414 2.523268 3.983608 6.305268 1.788954 1.791784 0.000000 3.376392 5.723601 7.759188 9.984010 2.210326 2.781840 4.562721 4.388981 3.645438 5.504371 5.818228 6.699766 6.563001 3.529109 1.104582 8.044133 7.090541 9.030346 8.972828 7.337321 2.522862 3.996197 6.310756 3.847055 3.797472 4.388593 0.000000 4.045006 6.432913 8.829193 11.111008 2.194285 3.475390 5.667709 5.338351 4.621848 6.441267 7.034686 7.915606 7.658390 2.784894 1.105078 9.323816 7.777841 10.290281 10.135901 7.761885 2.522987 4.945589 7.562137 3.153503 2.554173 3.797242 1.791911 0.000000 2.745778 4.754248 7.276371 9.532535 2.197431 2.799958 4.713088 4.032890 4.070271 4.924058 6.064268 6.699820 6.218064 2.826158 1.104061 8.124730 6.043613 8.947381 8.633228 6.017078 3.097305 4.749736 6.788752 2.642854 3.157963 3.846789 1.788988 1.791232 0.000000 6.207538 5.968074 3.907201 4.566234 7.882033 6.402811 4.115556 4.864566 5.323895 4.684093 2.718801 2.187474 3.452137 8.659600 8.658331 1.096658 6.478004 2.142577 3.469363 7.980446 8.096423 5.569814 2.497351 8.675447 9.719732 8.398212 8.398096 9.719137 8.670766 0.000000 4.818465 2.131525 2.524057 3.888532 7.238403 6.156602 5.269325 4.136412 6.396952 2.827217 5.409010 4.464742 3.075245 7.570063 7.249448 5.177252 1.103045 4.885627 3.681812 2.194973 8.167752 7.424379 6.443704 6.839879 8.508288 7.869434 7.336838 8.223215 6.468988 6.247936 0.000000 4.817241 2.130915 2.529318 3.895287 7.237626 6.155993 5.269776 4.136037 6.396956 2.827788 5.410585 4.467362 3.078068 7.258987 7.557087 5.181048 1.103113 4.890489 3.687211 2.194875 8.168582 7.424653 6.445453 6.480607 8.233166 7.352110 7.853136 8.494855 6.821077 6.251608 1.790707 0.000000 7.527778 6.297985 3.438142 2.703998 9.613367 8.113015 5.889240 6.128281 7.284574 5.363455 4.670272 3.478767 3.938934 10.248326 10.243437 2.166919 6.213526 1.092644 2.170059 7.712755 10.031469 7.754161 4.835935 10.027083 11.343458 10.049313 10.043344 11.339010 10.018573 2.502852 5.785080 5.790267 0.000000 5.965154 3.380027 4.723068 5.726832 8.146349 7.398237 7.098513 5.754308 7.993202 4.630928 7.507735 6.690244 5.250493 8.061712 8.046024 7.477461 2.160987 7.130206 5.810456 1.105328 9.204876 9.077000 8.587943 7.096047 8.840868 8.419529 8.396747 8.824103 7.076252 8.559971 2.539218 2.539986 7.980193 0.000000 4.754906 2.652615 4.853113 6.379861 6.760755 6.152233 6.211084 4.815891 6.900678 3.981358 6.862675 6.313623 4.946523 6.468952 6.798325 7.338991 2.178222 7.282646 6.155283 1.103473 7.833387 7.980017 7.948629 5.461847 7.223116 6.789845 7.323488 7.516336 5.859187 8.360230 3.109820 2.542137 8.247300 1.792768 0.000000 4.754129 2.651706 4.850245 6.376298 6.759421 6.150830 6.209178 4.814587 6.898884 3.979725 6.860255 6.310957 4.944047 6.813993 6.452436 7.335827 2.177902 7.279289 6.152209 1.103443 7.830396 7.977984 7.946047 5.881462 7.533000 7.344778 6.764828 7.205716 5.443030 8.356920 2.542727 3.109525 8.243720 1.792796 1.790412 0.000000 0.5834156 0.2041740 0.1567867 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= 224 224 224 224 224 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10149 LenP2D= 32373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.56D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 223 223 223 223 223 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -918.619534321099 -918.733651165072 -0.114116843974 -918.777868057430 -0.044216892358 -918.347053391927 0.430814665504 -918.967540153989 -0.620486762063 -918.989839266573 -0.022299112584 -918.999655137613 -0.009815871040 -919.000927148889 -0.001272011276 -919.000959887704 -0.000032738815 -919.000970115983 -0.000010228279 -919.001001434782 -0.000031318799 -919.001001451767 -0.000000016985 -919.001001763266 -0.000000311499 -919.001001943545 -0.000000180279 -919.001001987492 -0.000000043946 -919.001001989306 -0.000000001814 -919.001001989394 -0.000000000088 -919.001001989436 -0.000000000043 -919.001001989461 -0.000000000025 -919.001001989 19 9.156228210758e+02 -5.187510293973e+03 1.831485780438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.27482303e+00 1.37563433e+00 7.20032800e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006083119 -0.001757535 -0.000346764 0.002412898 -0.003627023 0.000167044 0.001478499 0.009710301 0.000061879 -0.067654852 -0.039007630 -0.003956934 0.002861647 0.012990898 0.000099915 0.017335702 0.001220021 0.001082831 0.009318332 -0.009697418 0.000598620 -0.006264606 0.009569531 -0.000431004 -0.011266165 -0.001355249 -0.000710037 0.011071463 0.015078200 0.000631197 -0.000346649 0.007824036 -0.000058473 -0.007850534 0.010178157 -0.000521017 0.014672454 -0.004119351 0.000904599 0.002473515 -0.005007526 -0.006681131 0.001648439 -0.005051215 0.007028925 0.025269531 0.009927039 0.001496964 0.005319635 -0.012200865 0.000361628 -0.026030294 -0.010899309 -0.001531928 0.035609312 0.026854369 0.002071751 -0.001384987 -0.008809568 -0.000047682 -0.005615195 -0.007736216 -0.000308249 0.007239176 0.009547060 0.000407589 -0.002256420 0.004827675 -0.000156035 -0.002201705 -0.002981783 0.001231736 0.006586209 -0.000194340 0.001354982 -0.001100634 0.003635307 -0.004581950 -0.001644801 0.003674449 0.004395650 0.006706993 -0.000208235 -0.000559365 -0.002058170 -0.002931867 -0.001529720 -0.001016510 0.001237824 -0.000058013 -0.001507142 -0.004766288 -0.003048972 -0.001862000 -0.004749866 0.002865936 -0.000496109 0.000507909 -0.000038760 -0.004366008 -0.003811856 -0.000239146 0.000740058 0.001042466 -0.004015797 0.000262039 0.001087899 0.004059731 0.067654852 0.010775556 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -919.016349480183 -919.016375552672 -0.000026072489 -919.016363392299 0.000012160373 -919.016377374215 -0.000013981916 -919.016378021192 -0.000000646977 -919.016378034901 -0.000000013709 -919.016378037981 -0.000000003080 -919.016378038388 -0.000000000407 -919.016378038399 -0.000000000010 -919.016378038404 -0.000000000005 -919.016378038 10 9.146572293941e+02 -5.141085143372e+03 1.808889096401e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.829819 -18.821615 -18.797229 -18.756944 -10.032334 -9.987890 -9.987524 -9.972793 -9.970736 -9.949973 -9.945202 -9.939889 -9.931031 -9.930375 -9.928052 -9.923413 -9.915075 -9.891097 -9.891019 -9.887979 -1.020396 -1.012725 -0.970727 -0.943846 -0.802491 -0.758902 -0.753408 -0.730114 -0.705317 -0.677048 -0.671333 -0.621392 -0.609168 -0.599639 -0.578436 -0.563919 -0.539600 -0.538059 -0.495803 -0.483544 -0.473637 -0.458066 -0.436747 -0.432103 -0.416995 -0.411666 -0.410218 -0.405035 -0.403586 -0.390740 -0.374111 -0.368354 -0.365473 -0.360169 -0.348132 -0.345352 -0.342087 -0.338524 -0.328695 -0.327969 -0.314602 -0.312590 -0.309301 -0.308608 -0.298223 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0.917267 0.921013 0.946013 0.946577 0.960465 0.976661 0.982509 1.000057 1.014335 1.033779 1.047960 1.061952 1.076266 1.078401 1.081140 1.101455 1.104819 1.111501 1.114305 1.131519 1.133010 1.159064 1.176276 1.186353 1.227334 1.238846 1.266657 1.296937 1.310722 1.346309 1.384921 1.387022 1.426661 1.667385 1.734538 1.797188 1.809257 22.258761 22.428655 22.439983 22.494421 22.511689 22.555824 22.575753 22.581899 22.615152 22.631095 22.647550 22.672396 22.698659 22.731666 22.742431 22.784639 41.506967 41.551298 41.553191 41.564010 29.115488 29.115034 29.116099 29.116880 15.957220 15.954866 15.954604 15.952108 15.955537 15.959441 15.954160 15.953313 15.952658 15.954185 15.958339 15.953869 15.953375 15.957012 15.957145 15.956243 2.455631 2.495736 2.563482 2.755421 1.642885 1.635794 1.647840 1.587945 1.691462 1.707758 1.749546 1.351415 1.732355 1.687723 1.647871 1.542546 1.637208 1.592507 1.553130 1.541697 1.589707 1.526264 1.434371 1.173885 1.386013 1.183597 1.299048 1.465620 1.508090 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2.391385 2.181161 2.659073 2.200385 2.325395 2.287052 2.674946 2.256794 2.529239 2.710131 2.660544 2.648471 2.836805 2.769153 2.988193 2.779071 2.901281 2.775980 3.169685 2.810779 2.901411 2.783940 2.883379 2.992655 2.939482 2.702441 2.635544 2.526435 2.777488 2.802869 2.931484 2.606137 2.895547 2.643870 2.568266 2.845573 2.761452 3.016666 2.654264 2.546364 3.079194 3.215531 2.832029 2.833062 2.989651 2.873321 2.921032 3.360885 5.188548 5.386696 5.427926 5.497183 57.408644 57.408833 57.407570 57.399001 57.403122 57.411467 57.403757 57.409780 57.397097 57.384300 57.401186 57.383740 57.395266 57.393670 57.396257 57.383068 105.846594 105.842277 105.840515 105.839909 9.146572293941D+02 PT1785S Fri Oct 6 17:36:18 2017 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 O O O O 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 -0.247615 -0.229831 -0.272889 -0.175516 -0.251429 0.496764 0.356939 -0.003643 -0.570751 0.084489 -0.692924 0.494647 0.045789 -0.709942 -0.709980 -0.270690 -0.193830 -0.325987 0.107443 -0.704775 0.220333 0.281762 0.258493 0.239397 0.223583 0.225298 0.225312 0.223595 0.239409 0.250141 0.230131 0.230114 0.253463 0.213530 0.229587 0.229580 0.00000 -9.98789 -9.98752 -9.97279 -9.97074 -9.94997 -9.94520 -9.93989 -9.93103 -9.93038 -9.92805 -9.92341 -9.91508 -9.89110 -9.89102 -9.88798 -1.02040 -1.01273 -0.97073 -0.94385 -0.80249 -0.75890 -0.75341 -0.73011 -0.70532 -0.67705 -0.67133 -0.62139 -0.60917 -0.59964 -0.57844 -0.56392 -0.53960 -0.53806 -0.49580 -0.48354 -0.47364 -0.45807 -0.43675 -0.43210 -0.41700 -0.41167 -0.41022 -0.40503 -0.40359 -0.39074 -0.37411 -0.36835 -0.36547 -0.36017 -0.34813 -0.34535 -0.34209 -0.33852 -0.32869 -0.32797 -0.31460 -0.31259 -0.30930 -0.30861 -0.29822 -0.29212 -0.27861 -0.27731 -0.23410 -0.23117 -0.20805 -0.18810 -0.10149 -0.05513 -0.03288 0.00030 0.01482 0.04345 0.06235 0.06997 0.08511 0.09345 0.09714 0.10107 0.10822 0.11485 0.11560 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22.25876 22.42866 22.43998 22.49442 22.51169 22.55582 22.57575 22.58190 22.61515 22.63109 22.64755 22.67240 22.69866 22.73167 22.74243 22.78464 41.50697 41.55130 41.55319 41.56401 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13239 0.85923 0.95575 0.90964 0.99837 1.17655 1.24041 0.19760 0.33204 0.45261 1.13232 0.85936 0.94456 0.90497 1.16336 0.96355 1.30251 0.34980 0.16953 0.46495 1.13236 0.85929 0.94816 0.90340 0.97989 1.21194 1.23483 0.14991 0.39043 0.46589 1.13254 0.85913 0.97929 0.85401 1.13353 1.21000 1.02807 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0.81415 0.75305 0.60703 0.80790 0.77868 0.98192 0.07229 0.00993 0.20259 1.17433 0.81414 0.75162 0.53134 0.95791 0.87990 0.79542 0.12362 0.03355 0.25370 1.17462 0.81391 0.80081 0.25437 0.77298 0.91095 0.76182 0.07426 0.14341 0.16861 1.17422 0.81433 0.72529 0.68922 0.91358 0.87175 0.93517 0.19101 0.13329 0.23311 0.51459 0.26364 0.51130 0.21581 0.51384 0.23028 0.50849 0.25599 0.51088 0.27064 0.51064 0.26671 0.51063 0.26671 0.51088 0.27074 0.50849 0.25569 0.51427 0.23995 0.51442 0.25670 0.51445 0.25701 0.50871 0.23867 0.50672 0.28134 0.50861 0.26197 0.50861 0.26196 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 O O O O 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 -0.254590 -0.254906 -0.276114 -0.206301 -0.254109 0.473463 0.351040 0.014336 -0.556044 0.093996 -0.670720 0.487624 0.051985 -0.690110 -0.690306 -0.275676 -0.202010 -0.315539 0.124266 -0.680969 0.221774 0.272893 0.255882 0.235518 0.218485 0.222655 0.222662 0.218375 0.235819 0.245779 0.228885 0.228542 0.252614 0.211947 0.229421 0.229436 0.00000 1.57070420e+00 1.27323504e+00 8.84397206e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9923 3.2362 0.2248 5.1442 -122.8340 -101.8260 -118.9781 -6.7949 -0.7436 -0.9233 -8.2880 12.7200 -4.4321 -6.7949 -0.7436 -0.9233 111.7853 24.1651 46.6684 -34.7748 85.1116 26.3115 -21.1606 -1.5657 12.2049 6.2103 -6613.4297 -2085.7169 -340.5834 -397.7630 -205.9917 -106.7486 -6.2114 -175.4950 -0.1773 -1413.4111 -1141.3255 -462.1167 -30.4229 -52.1471 -35.0104 0 -919.016378 6.289E-9 1.264E-4 -6.1619102,9.4570366,-3.2951263,-5.0518382,-0.5528619,-0.6864303 C01 [X(C16H16O4)] 1.5707042 1.273235 0.0884397 @ -0.000121680 -0.000153770 0.000021992 -0.000304059 -0.000243767 0.000025873 -0.000428908 0.000131096 -0.000072755 -0.000133591 -0.000000033 -0.000124170 -0.000245387 0.000151537 -0.000018928 0.000239113 0.000043115 0.000011675 0.000057481 0.000174703 -0.000040807 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0.000006913 -0.000037572 0.000027710 0.000034984 -0.000014461 0.000013993 -0.000026029 256.16879999999986 AuxInfo=1/0/N:20,14,15,17,16,18,11,9,5,12,7,6,19,13,8,10,4,2,1,3/E:(2,3)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:36OOOO1CC3C3C3C3C3C3C3C3CCC3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;s1s7;s6s7;s2s8;s7;s11;s3s10s12;s5;s5;s12;s2;s16;s3s4s18;s17;s5;s9;s11;s14;s14;s14;s15;s15;s15;s16;s17;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000180060 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:20,14,15,17,16,18,11,9,5,12,7,6,19,13,8,10,4,2,1,3/E:(2,3)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:36OOOO1CC3C3C3C3C3C3C3C3CCC3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;s1s7;s6s7;s2s8;s7;s11;s3s10s12;s5;s5;s12;s2;s16;s3s4s18;s17;s5;s9;s11;s14;s14;s14;s15;s15;s15;s16;s17;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31542.inp" -scrdir="/scratch/" chk=000180060-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 000180060 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000507 0.000126 0.022379 0.006579 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.402028e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1498.5223857899 232 544 232 72 72 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 36 36 36 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 0 256.16879999999986 AuxInfo=1/0/N:20,14,15,17,16,18,11,9,5,12,7,6,19,13,8,10,4,2,1,3/E:(2,3)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:36OOOO1CC3C3C3C3C3C3C3C3CCC3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;s1s7;s6s7;s2s8;s7;s11;s3s10s12;s5;s5;s12;s2;s16;s3s4s18;s17;s5;s9;s11;s14;s14;s14;s15;s15;s15;s16;s17;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.822417 0.000000 4.907511 2.965339 0.000000 7.209912 5.081408 2.302426 0.000000 2.482598 5.251361 7.321360 9.614608 0.000000 1.433162 4.214929 5.936171 8.208466 1.502515 0.000000 2.320902 3.729916 4.233395 6.352287 3.783854 2.291300 0.000000 1.402127 2.375302 3.674761 5.958389 3.660140 2.265103 1.427859 0.000000 2.308258 4.638491 5.644752 7.800889 2.655974 1.379657 1.456416 2.299500 0.000000 2.492828 1.385015 2.424287 4.724738 4.943278 3.635620 2.521927 1.412975 3.672869 0.000000 3.636702 4.306361 3.770105 5.586280 5.163542 3.685477 1.407302 2.445427 2.646406 2.929516 0.000000 4.164067 3.830384 2.469233 4.167652 6.137353 4.635812 2.424359 2.773206 3.854172 2.507322 1.418938 0.000000 3.720591 2.542396 1.407194 3.605300 6.042153 4.610353 2.826261 2.385472 4.241639 1.426081 2.489349 1.439906 0.000000 3.036973 5.474950 7.767326 10.045750 1.553876 2.522239 4.629031 4.280554 3.683505 5.395365 5.989688 6.836418 6.583576 0.000000 3.030156 5.463469 7.758824 10.036511 1.553898 2.521765 4.628663 4.275544 3.686769 5.387356 5.989484 6.833165 6.576984 2.559954 0.000000 5.612524 5.006189 2.810615 3.654500 7.537029 6.035035 3.769671 4.219882 5.134037 3.794975 2.505516 1.448510 2.464241 8.243488 8.240377 0.000000 4.316681 1.497489 2.794660 4.403963 6.722060 5.712256 5.043729 3.785153 6.079969 2.529554 5.356189 4.540742 3.103829 6.857307 6.844886 5.415396 0.000000 6.449934 5.236728 2.461291 2.434578 8.579613 7.084185 4.901304 5.053674 6.326178 4.272054 3.771056 2.476998 2.846885 9.200472 9.195337 1.376455 5.255882 0.000000 6.218356 4.420631 1.455815 1.246748 8.557047 7.114909 5.164272 4.901144 6.619332 3.789511 4.344454 2.925537 2.515746 9.057048 9.049582 2.478663 4.104061 1.458596 0.000000 4.875382 2.403681 4.312663 5.733430 7.041241 6.307379 6.130169 4.750021 6.949332 3.737226 6.660663 5.984404 4.565031 6.982399 6.967008 6.927743 1.524778 6.773199 5.577172 0.000000 3.385317 6.204630 8.032866 10.294719 1.107620 2.102418 4.143948 4.366604 2.777717 5.733872 5.422385 6.566769 6.690429 2.175581 2.176046 7.896131 7.694035 9.042495 9.179056 8.099778 0.000000 3.356627 5.714925 6.505494 8.567797 3.066926 2.198547 2.280098 3.356686 1.088146 4.692863 3.105111 4.469756 5.100030 4.140205 4.146993 5.588381 7.141713 6.876159 7.351185 8.036459 2.769642 0.000000 4.513070 5.400377 4.648544 6.220334 5.668609 4.276250 2.192414 3.453613 3.018694 4.023500 1.094186 2.181680 3.477585 6.562242 6.564393 2.742685 6.431682 4.115347 4.977747 7.752496 5.724546 3.093550 0.000000 2.756156 4.770251 7.288749 9.545611 2.198045 2.802721 4.716557 4.041384 4.069888 4.936022 6.067713 6.706537 6.228394 1.104111 2.825243 8.131340 6.060314 8.956144 8.644454 6.036920 3.097447 4.746015 6.789795 0.000000 4.051073 6.444324 8.837526 11.120190 2.194154 3.475621 5.667702 5.342922 4.618423 6.448940 7.034382 7.918388 7.664643 1.105107 2.786385 9.326393 7.790644 10.295008 10.143183 7.778110 2.521072 4.938408 7.559350 1.791150 0.000000 3.384485 5.739407 7.770823 9.996955 2.210254 2.781141 4.561343 4.394791 3.638519 5.514951 5.816560 6.703011 6.571540 1.104585 3.529133 8.047199 7.108033 9.036685 8.982865 7.359415 2.523268 3.983608 6.305268 1.788955 1.791784 0.000000 3.376392 5.723601 7.759188 9.984010 2.210326 2.781840 4.562722 4.388981 3.645438 5.504371 5.818229 6.699766 6.563002 3.529110 1.104582 8.044133 7.090541 9.030347 8.972828 7.337321 2.522862 3.996198 6.310756 3.847055 3.797473 4.388594 0.000000 4.045006 6.432913 8.829194 11.111009 2.194286 3.475391 5.667710 5.338351 4.621848 6.441267 7.034687 7.915607 7.658391 2.784895 1.105079 9.323816 7.777842 10.290282 10.135902 7.761886 2.522988 4.945589 7.562138 3.153504 2.554174 3.797243 1.791911 0.000000 2.745778 4.754247 7.276371 9.532535 2.197430 2.799957 4.713087 4.032889 4.070270 4.924057 6.064268 6.699819 6.218064 2.826158 1.104060 8.124730 6.043613 8.947381 8.633228 6.017078 3.097305 4.749736 6.788751 2.642854 3.157964 3.846789 1.788988 1.791233 0.000000 6.207538 5.968074 3.907201 4.566234 7.882033 6.402811 4.115556 4.864566 5.323895 4.684092 2.718801 2.187473 3.452137 8.659599 8.658330 1.096658 6.478004 2.142578 3.469363 7.980446 8.096423 5.569815 2.497350 8.675447 9.719732 8.398212 8.398096 9.719137 8.670765 0.000000 4.818464 2.131525 2.524057 3.888532 7.238402 6.156602 5.269325 4.136413 6.396953 2.827217 5.409010 4.464743 3.075246 7.570063 7.249448 5.177252 1.103045 4.885628 3.681813 2.194972 8.167752 7.424380 6.443704 6.839879 8.508289 7.869435 7.336838 8.223215 6.468988 6.247936 0.000000 4.817241 2.130915 2.529317 3.895287 7.237625 6.155993 5.269776 4.136037 6.396956 2.827789 5.410585 4.467363 3.078068 7.258987 7.557087 5.181048 1.103113 4.890489 3.687211 2.194874 8.168582 7.424654 6.445454 6.480608 8.233167 7.352111 7.853136 8.494855 6.821076 6.251608 1.790707 0.000000 7.527778 6.297986 3.438142 2.703998 9.613366 8.113015 5.889239 6.128280 7.284574 5.363455 4.670271 3.478766 3.938934 10.248325 10.243437 2.166918 6.213525 1.092643 2.170059 7.712755 10.031469 7.754161 4.835935 10.027083 11.343458 10.049313 10.043343 11.339010 10.018572 2.502852 5.785081 5.790266 0.000000 5.965154 3.380027 4.723068 5.726832 8.146348 7.398237 7.098513 5.754308 7.993202 4.630928 7.507735 6.690245 5.250493 8.061711 8.046024 7.477461 2.160987 7.130205 5.810456 1.105328 9.204876 9.077001 8.587943 7.096048 8.840869 8.419530 8.396748 8.824104 7.076252 8.559971 2.539218 2.539986 7.980193 0.000000 4.754905 2.652614 4.853114 6.379861 6.760754 6.152233 6.211084 4.815891 6.900678 3.981359 6.862675 6.313624 4.946523 6.468952 6.798325 7.338991 2.178223 7.282646 6.155284 1.103473 7.833387 7.980018 7.948629 5.461847 7.223116 6.789845 7.323488 7.516337 5.859187 8.360230 3.109820 2.542137 8.247300 1.792769 0.000000 4.754129 2.651706 4.850245 6.376298 6.759420 6.150830 6.209178 4.814587 6.898884 3.979725 6.860255 6.310958 4.944047 6.813993 6.452436 7.335828 2.177903 7.279289 6.152210 1.103443 7.830397 7.977984 7.946048 5.881462 7.533001 7.344779 6.764827 7.205716 5.443030 8.356920 2.542727 3.109525 8.243720 1.792796 1.790413 0.000000 C16H16O4 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 0 256.16879999999986 AuxInfo=1/0/N:20,14,15,17,16,18,11,9,5,12,7,6,19,13,8,10,4,2,1,3/E:(2,3)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:36OOOO1CC3C3C3C3C3C3C3C3CCC3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;s1s7;s6s7;s2s8;s7;s11;s3s10s12;s5;s5;s12;s2;s16;s3s4s18;s17;s5;s9;s11;s14;s14;s14;s15;s15;s15;s16;s17;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5834156 0.2041740 0.1567867 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= 11628 NPrTT= 59808 LenC2= 10149 LenP2D= 32373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.56D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 223 223 223 223 223 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -918.648821175751 -918.743198423277 -0.094377247526 -918.732627649656 0.010570773620 -918.457168804667 0.275458844990 -918.996117513111 -0.538948708445 -919.000567755389 -0.004450242278 -919.015340613812 -0.014772858423 -919.016277657686 -0.000937043873 -919.016321715866 -0.000044058181 -919.016338937867 -0.000017222001 -919.016390049849 -0.000051111982 -919.016389003917 0.000001045933 -919.016390495144 -0.000001491228 -919.016390515757 -0.000000020613 -919.016390603435 -0.000000087678 -919.016390611785 -0.000000008350 -919.016390611991 -0.000000000206 -919.016390612034 -0.000000000043 -919.016390612030 0.000000000004 -919.016390612 19 9.146571461935e+02 -5.141084623430e+03 1.808888700835e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 402653184 MDV= 37200017 LenX= 37200017 LenY= 37145752 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605155. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 9.61D+02 2.23D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 3.27D+02 3.43D+00. 108 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 1.35D+00 1.29D-01. 108 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 5.83D-04 2.89D-03. 79 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 1.59D-07 4.52D-05. 15 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 1.99D-11 3.13D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 3.32D-15 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 528 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.847 -0.851 203.705 0.034 -0.013 100.952 631.846 19.970 415.987 0.112 -0.084 154.645 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2659.700S Fri Oct 6 17:47:35 2017 -18.82983 -18.82161 -18.79723 -18.75696 -10.03234 -9.98789 -9.98753 -9.97280 -9.97073 -9.94997 -9.94521 -9.93989 -9.93103 -9.93038 -9.92805 -9.92342 -9.91507 -9.89109 -9.89102 -9.88798 -1.02040 -1.01273 -0.97073 -0.94385 -0.80249 -0.75890 -0.75341 -0.73011 -0.70532 -0.67705 -0.67133 -0.62139 -0.60917 -0.59964 -0.57844 -0.56392 -0.53960 -0.53806 -0.49581 -0.48355 -0.47364 -0.45807 -0.43675 -0.43211 -0.41700 -0.41167 -0.41022 -0.40504 -0.40359 -0.39074 -0.37411 -0.36835 -0.36548 -0.36017 -0.34813 -0.34535 -0.34209 -0.33852 -0.32870 -0.32797 -0.31460 -0.31259 -0.30930 -0.30861 -0.29822 -0.29213 -0.27861 -0.27731 -0.23410 -0.23118 -0.20805 -0.18810 -0.10149 -0.05513 -0.03288 0.00030 0.01483 0.04345 0.06235 0.06997 0.08511 0.09345 0.09714 0.10107 0.10823 0.11485 0.11561 0.11982 0.12601 0.13092 0.13240 0.14854 0.15143 0.15934 0.16514 0.17012 0.17189 0.17487 0.18058 0.18530 0.18572 0.19367 0.19730 0.19734 0.20592 0.21433 0.21766 0.23048 0.23621 0.24092 0.25576 0.26039 0.26453 0.26723 0.27002 0.27719 0.27868 0.28191 0.28891 0.29269 0.31007 0.31527 0.31722 0.31734 0.33118 0.33246 0.33590 0.34390 0.35205 0.35309 0.35422 0.36648 0.36740 0.37332 0.38170 0.38295 0.40559 0.40625 0.40749 0.42474 0.42872 0.43007 0.45378 0.45854 0.46154 0.46634 0.47944 0.48777 0.50264 0.51213 0.52757 0.53740 0.54519 0.56091 0.57780 0.58252 0.59632 0.62607 0.63085 0.66667 0.68325 0.69753 0.72488 0.73118 0.74175 0.75670 0.75934 0.77681 0.80826 0.81157 0.82522 0.85092 0.85819 0.87866 0.89435 0.91729 0.92102 0.94601 0.94658 0.96047 0.97667 0.98253 1.00006 1.01433 1.03379 1.04796 1.06195 1.07626 1.07839 1.08114 1.10143 1.10482 1.11148 1.11430 1.13152 1.13301 1.15907 1.17626 1.18635 1.22734 1.23882 1.26663 1.29694 1.31073 1.34631 1.38490 1.38702 1.42664 1.66736 1.73450 1.79719 1.80923 22.25876 22.42865 22.43998 22.49441 22.51169 22.55582 22.57575 22.58190 22.61515 22.63109 22.64755 22.67240 22.69865 22.73166 22.74243 22.78464 41.50697 41.55129 41.55318 41.56400 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 O O O O 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 -0.254599 -0.254949 -0.276055 -0.206244 -0.254100 0.473475 0.351167 0.014177 -0.556063 0.093948 -0.670548 0.487761 0.051712 -0.690126 -0.690269 -0.275645 -0.201911 -0.315498 0.124147 -0.680999 0.221763 0.272907 0.255864 0.235520 0.218489 0.222653 0.222646 0.218364 0.235806 0.245784 0.228854 0.228519 0.252623 0.211954 0.229430 0.229444 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 O O O O C C C C C C C C C C C C C C C C -0.254599 -0.254949 -0.276055 -0.206244 -0.032337 0.473475 0.351167 0.014177 -0.283155 0.093948 -0.414684 0.487761 0.051712 -0.013464 -0.013453 -0.029861 0.255463 -0.062876 0.124147 -0.010172 0.00000 -1.66104772e+00 -1.15609274e+00 3.27414580e-04 3.18846666e+02 -8.50506736e-01 2.03704975e+02 3.41415445e-02 -1.25687302e-02 1.00952277e+02 -22.3947 -4.6002 -0.2223 -0.0005 0.0006 0.0007 5.9511 41.1639 54.2085 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.2723 40.9533 54.0868 76.3816 88.9772 92.1730 128.6781 128.7852 159.5759 188.5394 201.0266 201.3996 241.4860 243.8893 252.0972 268.4645 308.9309 318.1421 354.7134 377.4967 396.9115 406.5966 433.4590 469.5144 478.5590 549.9460 564.0232 577.9169 632.8663 635.5015 649.9429 672.5184 700.6320 720.4417 747.0741 779.0787 802.0620 805.7022 810.5690 833.2734 834.5067 864.5906 877.5637 892.8746 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