Gaussian 09 GINC-KIMIK2074 CBGUSER 000291958 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 246.15409999999986 0 1 AuxInfo=1/0/N:14,17,18,15,11,12,16,13,8,7,10,9,6,19,5,1,4,2,3/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:30OO1O1O1NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3;;s6;s6;s5s6;s7;s8;s7;s9;s8;s11s13;s10;s12;s16s17;s1s4s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16669.inp" -scrdir="/scratch/" chk=000291958.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 000291958 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 19 30 5 5 19 9 7 8 9 10 12 11 14 13 16 19 15 20 17 21 15 22 23 24 25 26 18 27 18 28 29 1.3779 0.9961 1.221 1.2173 1.2111 1.4879 1.4844 1.4126 1.4061 1.4077 1.4044 1.4054 1.4906 1.4009 1.4052 1.4805 1.3956 1.0914 1.3964 1.0904 1.3959 1.0936 1.0969 1.0989 1.1082 1.0908 1.3951 1.0939 1.3992 1.0911 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 2 2 3 7 7 8 6 6 10 6 6 11 5 5 6 7 7 16 8 8 15 7 7 17 9 9 15 8 8 8 23 23 24 11 11 13 10 10 18 12 12 18 16 16 17 1 1 4 1 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 16 16 16 17 17 17 18 18 18 19 19 19 30 3 9 9 8 9 9 10 12 12 11 14 14 6 13 13 16 19 19 15 20 20 17 21 21 15 22 22 23 24 25 24 25 25 13 26 26 18 27 27 18 28 28 17 29 29 4 10 10 112.2074 124.8481 116.7618 118.3829 120.1913 121.213 118.5522 122.5664 118.1009 119.3327 119.5428 120.5618 119.875 121.3792 116.8947 121.7256 119.9438 121.1843 118.8707 120.9464 119.4529 119.5998 120.3401 119.708 119.9499 119.1229 120.0915 120.785 113.149 112.6954 109.3297 107.2358 107.0392 107.0653 120.102 120.0928 119.805 120.2554 119.3107 120.4315 120.2636 119.7929 119.9418 119.8453 120.0126 120.1389 118.9337 110.7427 130.2798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 2 2 3 3 8 8 9 9 7 7 9 9 7 7 8 8 6 6 12 12 6 6 10 10 6 6 14 14 6 6 6 11 11 11 5 5 6 6 7 7 19 19 7 7 16 16 8 8 20 20 7 7 21 21 9 9 22 22 10 10 27 27 12 12 28 28 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 9 9 9 9 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 14 14 13 13 13 13 16 16 16 16 19 19 19 19 15 15 15 15 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 4 10 6 13 6 13 10 12 10 12 11 14 11 14 5 13 5 13 16 19 16 19 17 21 17 21 15 20 15 20 23 24 25 23 24 25 15 22 15 22 18 27 18 27 1 4 1 4 13 26 13 26 18 28 18 28 11 26 11 26 17 29 17 29 16 29 16 29 -3.1132 179.0489 144.4214 -35.8306 -36.5021 143.2458 -82.4829 97.4997 99.9534 -80.064 -177.2883 4.3557 0.3396 -178.0164 -3.654 176.6103 178.7434 -0.9924 -178.422 1.1858 1.5957 -178.7965 179.2694 -0.2094 -0.7475 179.7737 0.3439 -179.3043 178.7114 -0.9369 -164.6901 -42.8128 76.1206 16.9593 138.8367 -102.2299 -178.8016 1.4623 0.9455 -178.7907 -1.5536 177.8914 178.8296 -1.7254 -147.7962 34.6843 31.8157 -145.7037 -0.3991 179.7754 179.2486 -0.5769 -0.1578 -179.692 179.3198 -0.2144 -0.2373 179.5887 179.497 -0.677 0.6431 179.9886 -178.7957 0.5499 0.214 -179.1307 179.7475 0.4028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 180 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 8588 LenP2D= 28791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.16D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00276 0.00664 0.01139 0.01519 0.01614 0.01648 0.01818 0.01904 0.01950 0.01978 0.02048 0.02063 0.02080 0.02085 0.02091 0.02114 0.02118 0.02119 0.02131 0.02143 0.02154 0.02504 0.06025 0.07152 0.07356 0.10367 0.15477 0.15836 0.15951 0.15997 0.16000 0.16000 0.16001 0.16002 0.16008 0.16034 0.16201 0.21977 0.22081 0.22484 0.22794 0.23575 0.24440 0.24598 0.24734 0.24918 0.25006 0.25031 0.26564 0.27399 0.29376 0.31223 0.32753 0.33595 0.33794 0.34025 0.34062 0.34404 0.34467 0.34619 0.34671 0.34715 0.34752 0.34836 0.35158 0.36880 0.40836 0.41584 0.42080 0.42844 0.44218 0.45117 0.45400 0.45689 0.45872 0.46305 0.48012 0.48310 0.49929 0.51665 0.63195 0.95877 1.00661 RFO step: Lambda=-2.98840143D-07. 1 2 3 0.00203168 0.00000281 0.00000000 0.00000249 0.00000009 0.00000009 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 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 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 2.65808 1.87964 2.44470 2.43883 2.37261 2.80576 2.84563 2.70053 2.68383 2.69700 2.67748 2.67510 2.86658 2.66966 2.68131 2.80916 2.67063 2.07117 2.66863 2.07038 2.65404 2.06477 2.08397 2.08738 2.09012 2.06833 2.66177 2.06532 2.66996 2.07025 2.06904 1.89053 2.15677 2.05375 2.07251 2.08095 2.14460 2.05112 2.16911 2.04568 2.06710 2.08413 2.10659 2.09219 2.10972 2.02578 2.14739 2.09558 2.09604 2.09112 2.12481 2.07151 2.08687 2.11602 2.07560 2.09152 2.07129 2.07911 2.13278 1.93711 1.95649 1.92790 1.88977 1.88252 1.86706 2.08755 2.09990 2.09573 2.10733 2.06808 2.10773 2.09489 2.08941 2.09888 2.08539 2.09653 2.10124 2.10843 1.96391 2.21084 -0.02469 3.12027 2.73438 -0.43253 -0.42539 2.69088 -1.51860 1.56739 1.74854 -1.44866 -3.03402 0.13268 -0.01129 -3.12777 -0.14873 3.02000 3.11639 0.00193 3.09531 -0.07843 0.00996 3.11940 -3.09953 0.05171 -0.01019 3.14106 0.01109 -3.12996 3.12778 -0.01327 -3.02801 -0.91239 1.16797 0.13881 2.25443 -1.94839 -3.10764 0.03109 0.00803 -3.13642 -0.00766 3.12330 -3.11719 0.01377 -3.03650 0.10870 0.07302 -3.06497 -0.00097 -3.13956 3.14008 0.00149 0.00795 -3.13170 3.13980 0.00016 -0.00843 3.13017 3.13611 -0.00848 0.00522 3.13932 -3.12550 0.00861 -0.00529 -3.13937 3.13435 0.00026 -0.00014 -0.00003 -0.00005 0.00004 0.00007 -0.00017 0.00004 -0.00002 0.00011 0.00003 0.00004 0.00000 0.00000 0.00008 -0.00002 0.00002 0.00004 0.00000 0.00005 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00003 0.00012 -0.00010 -0.00001 0.00002 -0.00004 0.00002 0.00007 0.00003 -0.00010 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00006 -0.00004 -0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00001 -0.00005 -0.00001 0.00000 -0.00003 -0.00002 0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00030 -0.00003 -0.00018 -0.00014 -0.00011 -0.00056 -0.00004 0.00006 0.00016 -0.00001 -0.00001 -0.00007 -0.00004 0.00009 -0.00010 -0.00021 -0.00003 -0.00002 0.00005 -0.00003 -0.00008 0.00000 -0.00005 0.00000 -0.00003 -0.00001 0.00001 0.00001 -0.00011 -0.00001 -0.00002 0.00018 0.00005 -0.00001 -0.00004 0.00003 -0.00007 0.00002 0.00036 -0.00032 -0.00003 0.00005 -0.00006 0.00000 0.00016 0.00003 -0.00019 0.00006 -0.00014 0.00009 -0.00002 0.00004 -0.00002 -0.00005 0.00011 -0.00007 0.00012 -0.00009 -0.00003 0.00018 0.00008 -0.00020 -0.00013 0.00002 0.00005 0.00002 -0.00004 0.00003 -0.00002 0.00000 0.00003 0.00004 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00012 -0.00005 -0.00007 -0.00041 0.00009 -0.00083 -0.00058 -0.00142 -0.00117 -0.00144 -0.00098 -0.00129 -0.00083 0.00069 0.00082 0.00055 0.00067 -0.00039 -0.00066 -0.00024 -0.00051 0.00078 0.00110 0.00032 0.00064 -0.00063 -0.00047 -0.00018 -0.00002 -0.00019 -0.00018 -0.00031 -0.00030 -0.00326 -0.00325 -0.00327 -0.00313 -0.00312 -0.00315 -0.00017 -0.00027 0.00009 -0.00001 -0.00023 -0.00028 -0.00054 -0.00059 0.00161 0.00215 0.00193 0.00247 -0.00024 -0.00005 -0.00025 -0.00006 -0.00006 0.00003 -0.00022 -0.00013 0.00029 0.00010 0.00039 0.00020 -0.00001 0.00008 0.00004 0.00013 0.00016 0.00007 0.00006 -0.00002 -0.00011 -0.00004 0.00014 0.00020 0.00015 -0.00018 0.00014 -0.00006 0.00008 0.00009 0.00007 0.00003 0.00005 0.00010 -0.00001 0.00020 0.00011 0.00001 0.00007 0.00002 -0.00005 0.00003 0.00003 0.00005 -0.00001 0.00001 0.00005 0.00000 0.00004 0.00002 0.00002 0.00014 -0.00007 0.00008 0.00000 -0.00006 -0.00010 0.00008 0.00033 -0.00028 -0.00003 0.00004 -0.00018 0.00014 0.00010 0.00008 -0.00017 -0.00001 0.00001 0.00001 -0.00005 0.00003 0.00002 0.00003 0.00000 -0.00003 0.00013 -0.00009 -0.00004 -0.00010 0.00002 0.00008 -0.00001 0.00001 0.00000 -0.00003 0.00005 -0.00001 0.00005 -0.00004 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00013 0.00002 -0.00015 0.00000 -0.00010 0.00021 0.00050 0.00069 0.00098 -0.00056 -0.00034 0.00028 0.00050 0.00042 0.00042 -0.00039 -0.00039 -0.00010 -0.00041 0.00074 0.00043 0.00028 0.00040 0.00006 0.00019 -0.00031 -0.00032 -0.00009 -0.00010 0.00012 0.00010 0.00011 0.00009 -0.00192 -0.00198 -0.00192 -0.00191 -0.00198 -0.00191 -0.00047 -0.00030 -0.00017 0.00000 0.00002 0.00010 -0.00010 -0.00002 0.00035 0.00025 0.00048 0.00037 0.00014 -0.00022 0.00016 -0.00020 0.00003 -0.00004 0.00004 -0.00003 -0.00012 0.00024 -0.00030 0.00006 -0.00009 -0.00016 -0.00017 -0.00024 0.00006 0.00014 0.00013 0.00021 -0.00041 -0.00007 -0.00004 0.00006 0.00004 -0.00074 0.00010 0.00000 0.00024 0.00008 0.00006 -0.00004 0.00001 0.00020 -0.00010 -0.00001 0.00007 -0.00001 0.00012 -0.00001 -0.00013 0.00003 -0.00002 0.00005 -0.00004 0.00000 0.00007 0.00001 -0.00007 0.00001 0.00000 0.00032 -0.00003 0.00007 -0.00005 -0.00003 -0.00017 0.00010 0.00069 -0.00060 -0.00006 0.00009 -0.00024 0.00014 0.00026 0.00011 -0.00035 0.00004 -0.00013 0.00010 -0.00008 0.00007 0.00001 -0.00001 0.00011 -0.00010 0.00025 -0.00018 -0.00007 0.00008 0.00010 -0.00013 -0.00014 0.00004 0.00005 -0.00002 0.00000 0.00002 0.00003 -0.00004 0.00002 0.00002 -0.00004 0.00002 -0.00002 0.00001 0.00001 0.00024 -0.00003 -0.00022 -0.00041 -0.00001 -0.00062 -0.00009 -0.00072 -0.00019 -0.00201 -0.00132 -0.00102 -0.00033 0.00111 0.00124 0.00016 0.00029 -0.00049 -0.00107 0.00050 -0.00009 0.00106 0.00150 0.00038 0.00082 -0.00094 -0.00079 -0.00027 -0.00012 -0.00007 -0.00008 -0.00020 -0.00021 -0.00518 -0.00523 -0.00519 -0.00505 -0.00510 -0.00506 -0.00064 -0.00057 -0.00008 -0.00001 -0.00021 -0.00018 -0.00064 -0.00061 0.00197 0.00240 0.00240 0.00284 -0.00010 -0.00027 -0.00009 -0.00026 -0.00003 -0.00001 -0.00018 -0.00016 0.00017 0.00034 0.00010 0.00027 -0.00010 -0.00008 -0.00013 -0.00011 0.00022 0.00020 0.00020 0.00018 2.65767 1.87957 2.44466 2.43888 2.37266 2.80502 2.84573 2.70053 2.68407 2.69708 2.67754 2.67506 2.86660 2.66986 2.68121 2.80915 2.67070 2.07116 2.66875 2.07037 2.65392 2.06480 2.08395 2.08743 2.09007 2.06833 2.66184 2.06533 2.66989 2.07026 2.06904 1.89085 2.15674 2.05382 2.07246 2.08092 2.14443 2.05122 2.16981 2.04508 2.06704 2.08422 2.10636 2.09233 2.10997 2.02589 2.14704 2.09562 2.09591 2.09122 2.12473 2.07158 2.08687 2.11601 2.07572 2.09142 2.07154 2.07893 2.13271 1.93719 1.95659 1.92777 1.88963 1.88256 1.86711 2.08753 2.09990 2.09574 2.10736 2.06803 2.10775 2.09491 2.08937 2.09890 2.08537 2.09653 2.10125 2.10867 1.96389 2.21062 -0.02510 3.12026 2.73376 -0.43261 -0.42612 2.69069 -1.52061 1.56607 1.74752 -1.44899 -3.03291 0.13392 -0.01113 -3.12748 -0.14921 3.01893 3.11689 0.00184 3.09638 -0.07693 0.01034 3.12022 -3.10047 0.05092 -0.01045 3.14093 0.01102 -3.13004 3.12758 -0.01348 -3.03319 -0.91762 1.16278 0.13376 2.24933 -1.95345 -3.10828 0.03053 0.00795 -3.13643 -0.00786 3.12312 -3.11783 0.01315 -3.03453 0.11109 0.07543 -3.06213 -0.00107 -3.13983 3.13999 0.00123 0.00791 -3.13171 3.13962 0.00000 -0.00826 3.13050 3.13621 -0.00821 0.00512 3.13924 -3.12562 0.00849 -0.00507 -3.13916 3.13454 0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000032 0.007559 0.002032 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.610922e-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 1 1 2 3 4 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 19 30 5 5 19 9 7 8 9 10 12 11 14 13 16 19 15 20 17 21 15 22 23 24 25 26 18 27 18 28 29 1.4066 0.9947 1.2937 1.2906 1.2555 1.4847 1.5058 1.4291 1.4202 1.4272 1.4169 1.4156 1.5169 1.4127 1.4189 1.4865 1.4132 1.096 1.4122 1.0956 1.4045 1.0926 1.1028 1.1046 1.106 1.0945 1.4085 1.0929 1.4129 1.0955 1.0949 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 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 19 2 2 3 7 7 8 6 6 10 6 6 11 5 5 6 7 7 16 8 8 15 7 7 17 9 9 15 8 8 8 23 23 24 11 11 13 10 10 18 12 12 18 16 16 17 1 1 4 1 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 16 16 16 17 17 17 18 18 18 19 19 19 30 3 9 9 8 9 9 10 12 12 11 14 14 6 13 13 16 19 19 15 20 20 17 21 21 15 22 22 23 24 25 24 25 25 13 26 26 18 27 27 18 28 28 17 29 29 4 10 10 108.3195 123.5738 117.6713 118.7461 119.2298 122.8765 117.5205 124.2811 117.2089 118.436 119.4118 120.6989 119.8737 120.8779 116.0687 123.0364 120.0679 120.094 119.8126 121.7425 118.6888 119.5687 121.2389 118.9232 119.8355 118.676 119.1243 122.1994 110.9885 112.0986 110.4606 108.2757 107.8607 106.9745 119.6079 120.3155 120.0764 120.7411 118.4921 120.764 120.0286 119.7146 120.2568 119.4843 120.1221 120.3923 120.8041 112.5239 126.6717 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 30 30 2 2 3 3 8 8 9 9 7 7 9 9 7 7 8 8 6 6 12 12 6 6 10 10 6 6 14 14 6 6 6 11 11 11 5 5 6 6 7 7 19 19 7 7 16 16 8 8 20 20 7 7 21 21 9 9 22 22 10 10 27 27 12 12 28 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 19 19 9 9 9 9 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 14 14 13 13 13 13 16 16 16 16 19 19 19 19 15 15 15 15 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 4 10 6 13 6 13 10 12 10 12 11 14 11 14 5 13 5 13 16 19 16 19 17 21 17 21 15 20 15 20 23 24 25 23 24 25 15 22 15 22 18 27 18 27 1 4 1 4 13 26 13 26 18 28 18 28 11 26 11 26 17 29 17 29 16 29 16 -1.4147 178.778 156.6686 -24.7821 -24.3733 154.176 -87.0094 89.8047 100.1837 -83.0022 -173.8368 7.6021 -0.6468 -179.2079 -8.5214 173.0331 178.5562 0.1106 177.3484 -4.4937 0.5706 178.7284 -177.5903 2.9627 -0.5837 179.9692 0.6355 -179.3336 179.2087 -0.7604 -173.4925 -52.2761 66.92 7.953 129.1694 -111.6345 -178.0549 1.7816 0.4599 -179.7036 -0.4387 178.9519 -178.6018 0.7888 -173.9786 6.2278 4.184 -175.6096 -0.0554 -179.8833 179.9134 0.0855 0.4553 -179.433 179.8973 0.0091 -0.483 179.3453 179.6858 -0.4859 0.2989 179.8697 -179.0778 0.493 -0.3028 -179.8725 179.5848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.15409999999986 AuxInfo=1/0/N:14,17,18,15,11,12,16,13,8,7,10,9,6,19,5,1,4,2,3/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:30OO1O1O1NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3;;s6;s6;s5s6;s7;s8;s7;s9;s8;s11s13;s10;s12;s16s17;s1s4s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.016058 0.000000 3.989808 2.161316 0.000000 2.231597 5.682015 4.183906 0.000000 4.844662 1.221009 1.217303 4.500185 0.000000 4.212971 3.525698 2.890338 2.985764 2.523827 0.000000 3.607324 4.031526 2.782453 3.070574 2.951170 1.484376 0.000000 4.855140 4.688810 4.261884 3.067788 3.802858 1.412611 2.511534 0.000000 4.794979 2.311057 2.327625 3.778293 1.487946 1.406052 2.518635 2.423035 0.000000 2.352761 4.900032 3.129545 2.444819 3.722251 2.536609 1.407672 3.352068 3.488826 0.000000 5.870994 4.919519 4.975565 3.910567 4.264501 2.434855 3.795976 1.405428 2.777662 4.648299 0.000000 4.731184 4.253766 3.346687 4.442158 3.438849 2.477816 1.404401 3.402751 3.275611 2.427098 4.625046 0.000000 5.836004 2.770826 3.484775 4.507332 2.462174 2.451746 3.811961 2.818394 1.400894 4.759185 2.418705 4.537661 0.000000 4.939890 6.011606 5.282084 3.154951 5.044865 2.521637 2.918638 1.490599 3.797568 3.422834 2.506815 3.672811 4.308592 0.000000 6.303069 4.141182 4.671223 4.555141 3.750244 2.819791 4.303250 2.437222 2.411305 5.225487 1.395567 5.087332 1.395880 3.795773 0.000000 2.736155 5.769780 3.886661 3.591931 4.678306 3.814453 2.435355 4.631148 4.714514 1.405230 5.979202 2.797296 6.051618 4.473426 6.581337 0.000000 4.928486 5.240680 4.071643 5.152619 4.462251 3.770018 2.429732 4.657161 4.558217 2.799500 5.950892 1.396421 5.876591 4.652408 6.465525 2.418074 0.000000 4.105816 5.922267 4.305838 4.812746 4.995525 4.294536 2.811023 5.163022 5.152458 2.428265 6.529292 2.424327 6.525147 4.994238 7.110224 1.395086 1.399245 0.000000 1.377889 5.375582 3.571329 1.211099 4.156770 2.973427 2.516282 3.496518 3.773450 1.480508 4.573369 3.794277 4.803736 3.588826 5.132789 2.485077 4.279643 3.771792 0.000000 6.566806 5.987086 6.046613 4.455410 5.355574 3.422171 4.671033 2.162117 3.868969 5.433759 1.091379 5.464312 3.404765 2.706331 2.154841 6.729597 6.741880 7.294691 5.264044 0.000000 5.695515 4.045732 3.725817 5.164948 3.480791 2.668678 2.163139 3.467187 3.238921 3.415761 4.482511 1.090410 4.312019 3.906019 4.833883 3.887670 2.158552 3.411453 4.675769 5.307185 0.000000 6.511498 2.516106 3.744169 5.371711 2.649948 3.437583 4.683668 3.911923 2.166748 5.595057 3.414811 5.315831 1.093622 5.402199 2.169594 6.833988 6.607357 7.273572 5.617673 4.313603 5.030478 0.000000 5.921072 6.814493 6.283511 4.003928 5.933289 3.440011 3.979334 2.170431 4.586447 4.511281 2.650536 4.607637 4.839569 1.096946 4.039493 5.516138 5.579125 5.980651 4.591412 2.401065 4.687800 5.914207 0.000000 5.088655 6.142451 5.335985 3.693217 5.189597 2.762235 2.668272 2.166404 4.124982 3.229142 3.348033 3.059781 4.856510 1.098852 4.537842 4.015827 3.865686 4.284696 3.796251 3.631726 3.320809 5.929708 1.767791 0.000000 4.224077 6.424629 5.381338 2.390246 5.345304 2.932078 3.126686 2.131577 4.198589 3.156488 3.107956 4.114699 4.779827 1.108223 4.331657 4.179569 4.927514 4.958421 2.958081 3.277003 4.586264 5.851949 1.773102 1.774929 0.000000 7.245922 4.823483 5.596132 5.439639 4.618020 3.910590 5.393940 3.423769 3.402031 6.296469 2.159633 6.146756 2.156845 4.665606 1.090803 7.662055 7.532649 8.200186 6.114183 2.481595 5.823659 2.497834 4.721357 5.463628 5.190609 0.000000 2.417628 6.580189 4.553702 3.800401 5.470112 4.695206 3.422079 5.436076 5.555813 2.162492 6.751772 3.891023 6.856548 5.183714 7.368204 1.093912 3.413257 2.165380 2.677812 7.454558 4.981346 7.615098 6.193747 4.807040 4.688741 8.427985 0.000000 5.987470 5.748947 4.844350 6.229615 5.149040 4.634655 3.416493 5.476627 5.326029 3.890556 6.709675 2.157412 6.587625 5.453894 7.188810 3.406710 1.091058 2.161543 5.370668 7.475450 2.482913 7.259626 6.289034 4.575543 5.838957 8.223479 4.315237 0.000000 4.752679 6.821143 5.186982 5.723256 5.952720 5.383857 3.900499 6.230876 6.212548 3.415579 7.605864 3.411449 7.593687 5.968435 8.198771 2.157293 2.162380 1.089532 4.641318 8.347672 4.310460 8.312570 6.915963 5.199124 5.885836 9.288477 2.494151 2.490877 0.000000 0.996051 6.549843 4.616168 2.344950 5.405135 4.789360 4.412942 5.280813 5.282837 3.242386 6.138898 5.624950 6.156718 5.374238 6.536124 3.712368 5.902534 5.092141 1.981958 6.756110 6.546469 6.789313 6.269827 5.680133 4.550217 7.392319 3.311433 6.969334 5.716079 0.000000 0.5195210 0.3573996 0.3087583 -10.04057 -9.96441 -9.93897 -9.93857 -9.93469 -9.93170 -9.92554 -9.92212 -9.92157 -9.92117 -9.91974 -9.91853 -9.91827 -9.88974 -1.17077 -1.03839 -0.99994 -0.94874 -0.82770 -0.80229 -0.74582 -0.73345 -0.71590 -0.69160 -0.64605 -0.63064 -0.61495 -0.57644 -0.56264 -0.53457 -0.52646 -0.49982 -0.49394 -0.48558 -0.46077 -0.45174 -0.43800 -0.43467 -0.43156 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AuxInfo=1/0/N:14,17,18,15,11,12,16,13,8,7,10,9,6,19,5,1,4,2,3/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:30OO1O1O1NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3;;s6;s6;s5s6;s7;s8;s7;s9;s8;s11s13;s10;s12;s16s17;s1s4s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.440429 0.000000 4.352295 2.277232 0.000000 2.315958 5.110645 3.594590 0.000000 5.223251 1.293681 1.290571 3.918228 0.000000 4.417169 3.644721 2.878661 2.799204 2.527030 0.000000 3.730557 4.219290 2.743756 2.963260 3.005565 1.505844 0.000000 5.028727 4.796262 4.283983 3.214839 3.812997 1.429058 2.532077 0.000000 5.150841 2.379517 2.390215 3.391519 1.484746 1.420221 2.570295 2.436151 0.000000 2.406304 5.055403 3.093284 2.452656 3.782238 2.593347 1.427192 3.440605 3.577869 0.000000 6.130349 4.975632 5.034363 4.036625 4.263862 2.456223 3.827118 1.415601 2.780632 4.759195 0.000000 4.844905 4.580163 3.378705 4.374409 3.585396 2.495226 1.416861 3.356107 3.346293 2.443390 4.581622 0.000000 6.251083 2.758137 3.592787 4.208623 2.458412 2.490074 3.875875 2.851928 1.412726 4.879930 2.435365 4.590489 0.000000 4.975173 6.166427 5.304191 3.615863 5.086903 2.560607 2.943952 1.516931 3.840722 3.509983 2.538537 3.601478 4.368435 0.000000 6.674695 4.152105 4.772788 4.478208 3.752972 2.861249 4.362187 2.471067 2.423321 5.358407 1.413235 5.096433 1.404460 3.851155 0.000000 2.733200 6.014991 3.924576 3.695429 4.816075 3.876378 2.465625 4.688711 4.834449 1.418889 6.062411 2.812852 6.190904 4.499722 6.708147 0.000000 5.014566 5.622095 4.154847 5.172292 4.663872 3.812529 2.465170 4.627086 4.665691 2.829250 5.922719 1.412177 5.964129 4.572307 6.499000 2.437054 0.000000 4.139562 6.268554 4.394129 4.902246 5.195110 4.356950 2.854063 5.178400 5.283993 2.457729 6.558962 2.446922 6.654172 4.957008 7.199125 1.408547 1.412879 0.000000 1.406597 5.356604 3.437319 1.255534 4.091760 3.022664 2.524737 3.665104 3.814936 1.486544 4.774716 3.810181 4.914709 3.806884 5.313429 2.514028 4.315451 3.812319 0.000000 6.791290 6.045215 6.108940 4.731610 5.359704 3.443260 4.695592 2.166749 3.876634 5.544941 1.096017 5.394043 3.426305 2.720473 2.174207 6.799673 6.675557 7.293274 5.499933 0.000000 5.830743 4.395791 3.759218 5.056586 3.619545 2.663200 2.170101 3.375692 3.277643 3.434988 4.377818 1.095598 4.317945 3.801579 4.782164 3.908442 2.175789 3.438476 4.690807 5.171380 0.000000 6.955956 2.410290 3.851798 4.972610 2.624760 3.463109 4.733761 3.943938 2.166142 5.695565 3.441707 5.372247 1.092627 5.460669 2.191293 6.965779 6.702452 7.405817 5.688139 4.350723 5.048746 0.000000 5.901514 6.954145 6.301232 4.453693 5.960324 3.472990 4.024570 2.171541 4.606444 4.599419 2.629123 4.583940 4.858484 1.102789 4.040534 5.555687 5.543034 5.973361 4.784881 2.346669 4.636820 5.935828 0.000000 5.197125 6.362736 5.402485 4.220791 5.285288 2.846921 2.773102 2.186764 4.195780 3.415043 3.331368 3.018328 4.907818 1.104595 4.554675 4.130099 3.812279 4.304866 4.101941 3.573298 3.213416 5.977078 1.788928 0.000000 4.150416 6.522094 5.349058 3.005255 5.342818 2.918702 3.054614 2.167348 4.223792 3.144615 3.213045 3.954327 4.865680 1.106042 4.450428 4.099545 4.749089 4.811723 3.144778 3.402584 4.415657 5.935408 1.785404 1.776744 0.000000 7.642415 4.813024 5.718475 5.386393 4.627429 3.955705 5.456272 3.458827 3.420907 6.436988 2.180991 6.154559 2.170532 4.719151 1.094512 7.796043 7.562176 8.290073 6.310928 2.506565 5.767991 2.535317 4.713226 5.464797 5.327364 0.000000 2.326208 6.792522 4.589142 3.953155 5.594420 4.753827 3.445479 5.505386 5.674432 2.165002 6.854734 3.905543 7.005687 5.224257 7.513090 1.092920 3.434503 2.180212 2.699508 7.550555 5.001113 7.756775 6.238030 4.941259 4.633621 8.584479 0.000000 6.080024 6.175772 4.948103 6.249864 5.371307 4.669437 3.451692 5.418443 5.427485 3.924735 6.641267 2.174429 6.656729 5.338760 7.187632 3.432948 1.095529 2.180886 5.410903 7.357170 2.500282 7.343359 6.220711 4.463984 5.634530 8.212962 4.346723 0.000000 4.761832 7.199208 5.302701 5.847543 6.178513 5.451621 3.948939 6.243634 6.356864 3.448763 7.631905 3.441475 7.734052 5.918322 8.290884 2.175012 2.181803 1.094889 4.687744 8.336178 4.345826 8.461354 6.893451 5.200784 5.727430 9.380823 2.517067 2.518814 0.000000 0.994660 6.802039 4.845064 2.366136 5.635357 4.907067 4.468775 5.409388 5.523386 3.256965 6.355615 5.686839 6.474208 5.409779 6.840847 3.724197 5.964631 5.131349 1.961472 6.961886 6.620394 7.129600 6.243730 5.795498 4.518315 7.729846 3.287839 7.040558 5.750710 0.000000 0.5220294 0.3324624 0.3034568 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= 208 208 208 208 208 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 8555 LenP2D= 28617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.47D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 208 208 208 208 208 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -894.070246110193 -893.494416653244 0.575829456950 -892.001643468948 1.492773184296 -894.287690529216 -2.286047060268 -894.426065202901 -0.138374673686 -894.450287354693 -0.024222151792 -894.522711922343 -0.072424567650 -894.530112543486 -0.007400621143 -894.530722506905 -0.000609963418 -894.530883256978 -0.000160750074 -894.530893889526 -0.000010632548 -894.531016936150 -0.000123046624 -894.531014167137 0.000002769013 -894.531017480694 -0.000003313557 -894.531017633277 -0.000000152583 -894.531017731596 -0.000000098320 -894.531017764746 -0.000000033149 -894.531017766763 -0.000000002017 -894.531017766912 -0.000000000149 -894.531017766960 -0.000000000049 -894.531017766949 0.000000000011 -894.531017767 21 8.915420262460e+02 -4.940748120408e+03 1.729359963064e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.44858735e-01 1.32956940e+00 -5.46044322e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 8 7 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 -0.021617528 -0.013977746 0.017349381 0.056860129 -0.073513033 -0.025802343 -0.086623307 -0.004401654 0.047473430 0.055831258 0.042632752 0.001283437 0.027466725 0.067271906 -0.018863515 -0.002803396 -0.001706576 0.003914522 0.004888471 0.002265732 -0.002399427 0.003423335 0.003062054 -0.002124466 0.005965408 0.005681157 -0.002217620 -0.000479129 0.002326912 0.002285744 0.000461707 0.006255967 -0.001978445 0.004307282 -0.001695438 -0.003360297 0.007050324 -0.010988523 0.002686352 -0.010599386 0.011540334 -0.000337640 0.011011671 -0.001031893 0.002114694 -0.007428450 0.002466159 0.008213662 -0.004822304 -0.004936549 -0.010229240 -0.009900939 -0.002248631 -0.001583468 -0.038008890 -0.029397887 -0.001570745 0.000120118 0.002760839 -0.000995864 0.002819449 -0.000651697 -0.001696677 -0.001044737 -0.000919952 -0.000056652 0.004764394 0.001704936 -0.001384154 -0.002817483 -0.001538284 -0.001850585 0.000181245 -0.000775791 -0.001172717 0.002790211 -0.000023724 0.000491666 0.000874390 0.000034871 -0.000001185 -0.000937130 -0.001251822 -0.002693956 -0.003654724 -0.000537242 -0.000555870 0.001921285 0.001592823 -0.004938025 0.086623307 0.019504365 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -894.553485053708 -894.553554388120 -0.000069334412 -894.553554188276 0.000000199844 -894.553554613243 -0.000000424967 -894.553554636059 -0.000000022816 -894.553554831775 -0.000000195716 -894.553554836050 -0.000000004275 -894.553554836336 -0.000000000286 -894.553554836403 -0.000000000067 -894.553554836393 0.000000000010 -894.553554836 10 8.903749621813e+02 -4.901888206922e+03 1.710784408634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 N 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 H 1S|2S|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 1.13236 0.85938 0.95236 0.89372 1.17190 1.25067 1.02288 0.40785 0.49617 0.25353 1.13276 0.85883 0.99073 0.93090 1.12204 1.07203 1.09173 0.33150 0.29634 0.38131 1.13276 0.85880 0.99127 0.93678 0.90754 1.36470 1.01249 0.20080 0.44729 0.33976 1.13254 0.85912 0.97492 0.86648 1.07569 1.03922 1.25762 0.24468 0.37391 0.42040 1.15967 0.83046 0.89284 0.66214 0.94940 0.99515 0.96158 0.09819 0.16227 0.28178 1.17435 0.81371 0.75208 0.48165 0.90012 0.90435 0.78869 -0.13202 -0.01020 0.19248 1.17437 0.81372 0.75189 0.49376 0.89742 0.78449 0.90425 -0.19044 0.15336 -0.04250 1.17442 0.81384 0.75719 0.42894 0.91576 0.88519 0.76829 -0.12217 -0.14236 0.16971 1.17437 0.81379 0.76110 0.41798 0.93709 0.78920 0.84762 -0.16890 -0.02454 0.19249 1.17432 0.81384 0.75014 0.48329 0.92713 0.82011 0.86947 -0.16283 0.20175 0.00521 1.17442 0.81399 0.75601 0.56097 0.91648 0.92560 0.76176 0.08719 0.19368 0.23655 1.17438 0.81397 0.75250 0.55063 0.92877 0.78468 0.90232 0.10136 0.21597 0.13449 1.17437 0.81400 0.75364 0.57874 0.91117 0.94045 0.76723 0.10935 0.12356 0.22008 1.17417 0.81425 0.72013 0.75859 0.91991 0.88985 0.92891 0.22671 0.18298 0.22327 1.17440 0.81412 0.75469 0.54157 0.94527 0.89963 0.76616 0.12474 -0.02762 0.21496 1.17440 0.81396 0.75518 0.57707 0.92656 0.75505 0.92340 0.12440 0.19514 0.08512 1.17444 0.81411 0.75938 0.53247 0.91690 0.76141 0.91744 -0.01420 0.22223 0.13892 1.17440 0.81413 0.75437 0.54566 0.94147 0.77531 0.89275 0.11891 0.20905 0.00028 1.17463 0.81372 0.80444 0.26234 0.81578 0.74998 0.87353 0.10047 0.17568 0.14513 0.51557 0.24409 0.51438 0.23336 0.50754 0.21166 0.51200 0.26002 0.50750 0.24992 0.50638 0.23796 0.51442 0.24817 0.51132 0.20734 0.51488 0.24935 0.51478 0.24909 0.47183 0.14184 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 O O O O N 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 -0.440804 -0.208170 -0.192200 -0.244580 0.006519 0.134794 0.259701 0.351189 0.259779 0.117571 -0.426652 -0.359079 -0.392588 -0.838769 -0.207919 -0.330262 -0.223104 -0.226340 0.084300 0.240343 0.252260 0.280804 0.227981 0.242581 0.255665 0.237413 0.281338 0.235767 0.236128 0.386334 0.00000 -3.62472469e-01 1.69892046e+00 -8.98868056e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9213 4.3182 -2.2847 4.9715 -93.2448 -117.0783 -100.0705 5.6269 -1.0859 3.5786 10.2198 -13.6138 3.3940 5.6269 -1.0859 3.5786 14.1734 39.3634 29.6387 -4.5179 2.9383 -7.5018 -31.2767 -3.9998 -9.4695 -20.9521 -2589.6389 -1566.5314 -909.2379 101.1419 101.4621 104.5611 6.2162 -5.8005 85.4055 -759.9126 -660.5026 -410.3173 12.7676 -12.8732 -16.7091 0 -894.5535548 8.606E-9 6.652E-5 7.5981444,-10.1215151,2.5233707,4.1834323,-0.8073138,2.6606347 C01 [X(C14H11N1O4)] -0.3624725 1.6989205 -0.8988681 @ 0.000131715 0.000015429 -0.000081506 -0.000050709 0.000027378 -0.000002087 -0.000040517 -0.000010937 -0.000000526 0.000076921 0.000031252 -0.000034290 0.000171612 0.000132092 -0.000016431 0.000039635 0.000129470 -0.000065000 -0.000015735 0.000044142 0.000107509 0.000015221 -0.000022100 -0.000003662 -0.000138443 -0.000362873 0.000109893 -0.000099090 -0.000025565 -0.000017619 -0.000019992 0.000037689 -0.000026420 0.000084337 -0.000001982 -0.000028459 0.000053960 0.000145397 -0.000060731 -0.000016693 -0.000030677 -0.000008929 0.000026237 -0.000076127 0.000040302 0.000039738 0.000008503 0.000011302 -0.000051238 -0.000013987 0.000008857 -0.000005583 -0.000007801 -0.000030202 -0.000163392 0.000002701 0.000139428 0.000002738 -0.000004064 -0.000009030 -0.000011105 -0.000000012 -0.000007442 0.000001027 -0.000008800 0.000017605 -0.000004560 0.000008464 -0.000006044 0.000002171 0.000013525 -0.000016381 0.000003350 -0.000009891 0.000007284 0.000004053 -0.000005190 -0.000012465 0.000000054 0.000007781 0.000005693 0.000000071 -0.000002874 -0.000005606 -0.000002880 -0.000011757 0.000006246 -0.000032904 -0.000009185 -0.000021287 246.15409999999986 AuxInfo=1/0/N:14,17,18,15,11,12,16,13,8,7,10,9,6,19,5,1,4,2,3/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:30OO1O1O1NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3;;s6;s6;s5s6;s7;s8;s7;s9;s8;s11s13;s10;s12;s16s17;s1s4s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000291958 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.15409999999986 0 1 AuxInfo=1/0/N:14,17,18,15,11,12,16,13,8,7,10,9,6,19,5,1,4,2,3/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:30OO1O1O1NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3;;s6;s6;s5s6;s7;s8;s7;s9;s8;s11s13;s10;s12;s16s17;s1s4s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17460.inp" -scrdir="/scratch/" chk=000291958-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 000291958 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000376 0.000074 0.063321 0.012240 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.691287e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1406.1753168018 212 500 212 67 67 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 30 30 30 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 0 246.15409999999986 AuxInfo=1/0/N:14,17,18,15,11,12,16,13,8,7,10,9,6,19,5,1,4,2,3/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:30OO1O1O1NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3;;s6;s6;s5s6;s7;s8;s7;s9;s8;s11s13;s10;s12;s16s17;s1s4s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.440428 0.000000 4.352294 2.277233 0.000000 2.315957 5.110646 3.594590 0.000000 5.223250 1.293682 1.290571 3.918228 0.000000 4.417168 3.644721 2.878661 2.799204 2.527029 0.000000 3.730557 4.219290 2.743756 2.963260 3.005565 1.505843 0.000000 5.028727 4.796261 4.283983 3.214839 3.812997 1.429059 2.532077 0.000000 5.150840 2.379517 2.390215 3.391520 1.484746 1.420221 2.570294 2.436150 0.000000 2.406303 5.055403 3.093284 2.452655 3.782238 2.593346 1.427192 3.440606 3.577869 0.000000 6.130349 4.975632 5.034362 4.036625 4.263861 2.456223 3.827117 1.415600 2.780631 4.759195 0.000000 4.844904 4.580162 3.378705 4.374409 3.585395 2.495226 1.416861 3.356107 3.346293 2.443390 4.581621 0.000000 6.251083 2.758136 3.592788 4.208624 2.458412 2.490075 3.875875 2.851928 1.412726 4.879931 2.435365 4.590489 0.000000 4.975173 6.166427 5.304192 3.615864 5.086902 2.560607 2.943952 1.516932 3.840722 3.509983 2.538537 3.601478 4.368435 0.000000 6.674694 4.152104 4.772788 4.478209 3.752972 2.861249 4.362186 2.471067 2.423321 5.358407 1.413235 5.096433 1.404460 3.851156 0.000000 2.733199 6.014991 3.924576 3.695429 4.816075 3.876378 2.465626 4.688712 4.834449 1.418890 6.062411 2.812853 6.190904 4.499722 6.708147 0.000000 5.014566 5.622095 4.154847 5.172292 4.663872 3.812529 2.465170 4.627086 4.665691 2.829250 5.922719 1.412177 5.964129 4.572307 6.499000 2.437054 0.000000 4.139562 6.268554 4.394129 4.902246 5.195110 4.356949 2.854063 5.178400 5.283993 2.457729 6.558961 2.446922 6.654172 4.957007 7.199124 1.408547 1.412879 0.000000 1.406597 5.356604 3.437318 1.255533 4.091759 3.022664 2.524737 3.665104 3.814936 1.486544 4.774715 3.810181 4.914710 3.806885 5.313428 2.514029 4.315451 3.812319 0.000000 6.791290 6.045215 6.108940 4.731611 5.359704 3.443261 4.695592 2.166749 3.876634 5.544941 1.096017 5.394043 3.426305 2.720473 2.174207 6.799674 6.675557 7.293274 5.499934 0.000000 5.830742 4.395791 3.759218 5.056586 3.619545 2.663199 2.170101 3.375691 3.277643 3.434988 4.377817 1.095598 4.317945 3.801578 4.782164 3.908443 2.175789 3.438476 4.690807 5.171380 0.000000 6.955956 2.410290 3.851798 4.972611 2.624760 3.463109 4.733761 3.943937 2.166142 5.695565 3.441706 5.372246 1.092626 5.460668 2.191293 6.965779 6.702452 7.405817 5.688138 4.350723 5.048745 0.000000 5.901513 6.954145 6.301232 4.453693 5.960323 3.472990 4.024569 2.171541 4.606444 4.599419 2.629123 4.583940 4.858484 1.102789 4.040534 5.555687 5.543034 5.973361 4.784881 2.346670 4.636819 5.935827 0.000000 5.197125 6.362736 5.402485 4.220791 5.285288 2.846921 2.773102 2.186765 4.195781 3.415044 3.331368 3.018329 4.907819 1.104595 4.554676 4.130100 3.812279 4.304866 4.101942 3.573299 3.213416 5.977079 1.788928 0.000000 4.150415 6.522094 5.349058 3.005255 5.342817 2.918702 3.054614 2.167348 4.223792 3.144614 3.213045 3.954326 4.865680 1.106043 4.450428 4.099545 4.749088 4.811723 3.144777 3.402584 4.415656 5.935408 1.785404 1.776744 0.000000 7.642414 4.813024 5.718475 5.386393 4.627429 3.955706 5.456272 3.458826 3.420907 6.436988 2.180991 6.154559 2.170532 4.719151 1.094512 7.796043 7.562176 8.290072 6.310927 2.506565 5.767990 2.535317 4.713226 5.464797 5.327364 0.000000 2.326208 6.792522 4.589142 3.953155 5.594419 4.753826 3.445480 5.505387 5.674432 2.165002 6.854733 3.905544 7.005688 5.224257 7.513090 1.092920 3.434503 2.180212 2.699508 7.550556 5.001114 7.756774 6.238030 4.941259 4.633620 8.584479 0.000000 6.080023 6.175771 4.948102 6.249864 5.371307 4.669436 3.451692 5.418444 5.427485 3.924735 6.641266 2.174429 6.656729 5.338760 7.187633 3.432949 1.095529 2.180885 5.410903 7.357170 2.500282 7.343358 6.220710 4.463984 5.634530 8.212962 4.346723 0.000000 4.761832 7.199207 5.302701 5.847543 6.178513 5.451620 3.948939 6.243635 6.356864 3.448764 7.631904 3.441475 7.734053 5.918322 8.290884 2.175012 2.181802 1.094889 4.687745 8.336178 4.345826 8.461354 6.893451 5.200784 5.727430 9.380823 2.517068 2.518814 0.000000 0.994660 6.802039 4.845064 2.366136 5.635356 4.907067 4.468775 5.409389 5.523386 3.256965 6.355615 5.686839 6.474209 5.409779 6.840847 3.724197 5.964630 5.131349 1.961472 6.961886 6.620394 7.129600 6.243730 5.795499 4.518314 7.729847 3.287838 7.040557 5.750710 0.000000 C14H11NO4 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 0 246.15409999999986 AuxInfo=1/0/N:14,17,18,15,11,12,16,13,8,7,10,9,6,19,5,1,4,2,3/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:30OO1O1O1NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3;;s6;s6;s5s6;s7;s8;s7;s9;s8;s11s13;s10;s12;s16s17;s1s4s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5220295 0.3324624 0.3034569 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= 9316 NPrTT= 48637 LenC2= 8555 LenP2D= 28617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.47D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 208 208 208 208 208 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -894.083207140128 -893.487578795946 0.595628344182 -892.176782308285 1.310796487661 -894.278868913860 -2.102086605575 -894.310025059576 -0.031156145716 -894.425870561743 -0.115845502167 -894.531787033877 -0.105916472134 -894.551042097169 -0.019255063292 -894.553015401401 -0.001973304232 -894.553512059229 -0.000496657828 -894.553543670649 -0.000031611420 -894.553559713023 -0.000016042373 -894.553566185356 -0.000006472333 -894.553568594323 -0.000002408967 -894.553538965309 0.000029629015 -894.553537799688 0.000001165621 -894.553539171844 -0.000001372156 -894.553539231230 -0.000000059386 -894.553539437327 -0.000000206097 -894.553539460482 -0.000000023154 -894.553539462567 -0.000000002085 -894.553539462647 -0.000000000080 -894.553539462669 -0.000000000022 -894.553539463 23 8.903751641882e+02 -4.901888669363e+03 1.710784648910e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 402653184 MDV= 147602520 LenX= 147602520 LenY= 147557135 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735039. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.04D-14 1.08D-09 XBig12= 5.77D+02 9.29D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.04D-14 1.08D-09 XBig12= 7.98D+02 1.09D+01. 90 vectors produced by pass 2 Test12= 1.04D-14 1.08D-09 XBig12= 1.67D+00 1.04D-01. 90 vectors produced by pass 3 Test12= 1.04D-14 1.08D-09 XBig12= 1.56D-03 3.15D-03. 76 vectors produced by pass 4 Test12= 1.04D-14 1.08D-09 XBig12= 2.75D-07 3.31D-05. 17 vectors produced by pass 5 Test12= 1.04D-14 1.08D-09 XBig12= 3.24D-11 4.68D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.08D-09 XBig12= 4.39D-15 6.97D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 456 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.529 10.740 156.267 -6.122 -4.789 141.895 486.269 14.181 320.920 -0.874 -16.798 277.116 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2259.600S 2018-04-10T14:26:32.000+02:00 -18.81333 -18.79510 -18.79319 -18.76987 -14.20418 -10.04276 -9.97136 -9.94909 -9.94651 -9.94023 -9.93866 -9.92925 -9.92860 -9.92678 -9.92616 -9.92501 -9.92468 -9.92359 -9.90225 -1.10308 -1.01951 -0.94696 -0.93818 -0.82153 -0.79735 -0.74259 -0.73025 -0.71256 -0.69085 -0.64651 -0.63142 -0.61144 -0.57450 -0.56030 -0.53300 -0.52814 -0.49360 -0.47965 -0.46462 -0.45786 -0.44954 -0.43588 -0.42499 -0.42479 -0.41444 -0.40806 -0.40152 -0.39524 -0.38594 -0.38191 -0.36006 -0.35076 -0.34331 -0.33856 -0.33532 -0.33110 -0.32715 -0.31270 -0.27984 -0.26479 -0.25884 -0.25408 -0.24852 -0.24566 -0.23852 -0.22520 -0.22394 -0.12969 -0.09750 -0.05878 -0.05457 -0.04389 -0.00587 0.03578 0.05909 0.07663 0.08723 0.08992 0.09693 0.10516 0.12033 0.12220 0.12957 0.13407 0.13542 0.13956 0.14363 0.15903 0.16425 0.16636 0.18715 0.19466 0.19545 0.20313 0.20383 0.21849 0.22573 0.23505 0.24241 0.24685 0.26509 0.26729 0.27720 0.27927 0.28518 0.29440 0.30501 0.31286 0.33392 0.34047 0.34240 0.34813 0.34951 0.35486 0.36042 0.36783 0.37112 0.37543 0.37920 0.39017 0.39839 0.40092 0.40829 0.41621 0.42345 0.42679 0.44247 0.44658 0.44984 0.47095 0.47736 0.48469 0.50147 0.51634 0.51959 0.53236 0.53327 0.55812 0.58050 0.59059 0.59750 0.60405 0.61504 0.61843 0.62768 0.62984 0.64156 0.65974 0.66941 0.68171 0.69767 0.71445 0.73192 0.74156 0.77377 0.78179 0.80739 0.81196 0.81789 0.83150 0.84786 0.88719 0.90009 0.90944 0.92853 0.94143 0.95092 0.96117 0.99216 0.99846 1.00030 1.01224 1.03919 1.08341 1.09385 1.11682 1.12609 1.13433 1.14634 1.17247 1.21727 1.21912 1.24033 1.25712 1.31254 1.33889 1.36528 1.45231 1.48599 1.58736 1.63852 1.73365 1.76875 22.24367 22.43252 22.49078 22.55191 22.56296 22.57667 22.60211 22.62432 22.65493 22.66260 22.69301 22.70002 22.76792 22.78363 31.35175 41.45967 41.47324 41.55219 41.56091 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 O O O O N 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 -0.440787 -0.208167 -0.192212 -0.244612 0.006516 0.134971 0.259808 0.350925 0.259764 0.117492 -0.426578 -0.359184 -0.392464 -0.838807 -0.207885 -0.330160 -0.223122 -0.226340 0.084309 0.240309 0.252266 0.280769 0.227988 0.242593 0.255682 0.237404 0.281296 0.235777 0.236120 0.386329 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 O O O O N C C C C C C C C C C C C C C -0.054459 -0.208167 -0.192212 -0.244612 0.006516 0.134971 0.259808 0.350925 0.259764 0.117492 -0.186269 -0.106918 -0.111695 -0.112544 0.029519 -0.048864 0.012655 0.009780 0.084309 0.00000 4.01142539e-01 -1.66207524e+00 -9.49789807e-01 2.21529442e+02 1.07401695e+01 1.56266782e+02 -6.12198437e+00 -4.78907122e+00 1.41894933e+02 -9.2367 -0.0008 -0.0007 -0.0006 1.5593 9.2652 31.2316 35.7895 57.5590 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.2214 35.7238 57.5504 63.7531 82.5750 104.6852 128.6486 135.7899 178.5738 199.9178 224.1259 255.6152 290.0308 312.0013 358.9854 387.6541 407.0234 419.8451 457.7270 490.7604 515.9051 530.1900 559.1971 585.9228 593.3665 602.3096 636.6918 683.0127 688.9985 704.7124 739.0306 751.1279 763.0977 785.0966 792.6808 805.1732 885.2884 900.1257 923.0467 974.0670 987.1955 991.9175 1001.9008 1003.4479 1007.4841 1044.7146 1048.3255 1096.3996 1115.7451 1155.6017 1162.3167 1178.9908 1182.6345 1217.8751 1246.8043 1262.1683 1280.4923 1317.0297 1363.7926 1370.1868 1374.3715 1399.7103 1421.2345 1431.1095 1461.3868 1468.9088 1478.3649 1491.4264 1574.7495 1578.4723 1602.0096 1609.8388 1639.2109 2985.2374 3065.7814 3092.5281 3131.5184 3133.2101 3146.1589 3159.4133 3162.5044 3183.5037 3187.4829 3530.5762 6.8866 10.6062 9.9035 5.2973 5.5788 4.5184 4.0540 1.1945 5.3390 4.0754 4.1524 7.2880 4.6626 5.0468 5.4032 5.7456 5.7474 3.1947 4.1507 6.3446 4.9355 4.3634 3.6766 2.1154 1.8237 4.5145 7.1274 6.6764 3.8166 6.8193 3.4483 4.6377 2.1219 5.7281 2.1351 1.6899 2.3927 1.9812 1.3578 1.3920 1.3590 6.7819 3.8946 1.3533 1.8294 1.6754 1.9916 1.7615 1.6824 2.4258 1.7237 1.0788 1.3951 10.8969 2.3819 1.8910 1.7601 2.5732 11.8179 6.7442 9.0702 1.2462 2.1557 2.2713 2.8227 1.0630 1.1534 3.1792 6.8509 7.0530 6.3524 7.0905 8.4982 1.0372 1.0967 1.0996 1.0865 1.0886 1.0913 1.0933 1.0967 1.0967 1.0964 1.0642 0.0040 0.0080 0.0193 0.0127 0.0224 0.0292 0.0395 0.0130 0.1003 0.0960 0.1229 0.2806 0.2311 0.2895 0.4103 0.5087 0.5610 0.3318 0.5124 0.9003 0.7740 0.7227 0.6774 0.4279 0.3783 0.9649 1.7023 1.8350 1.0675 1.9953 1.1096 1.5416 0.7280 2.0802 0.7905 0.6455 1.1049 0.9458 0.6816 0.7781 0.7803 3.9315 2.3034 0.8029 1.0940 1.0773 1.2895 1.2476 1.2340 1.9086 1.3720 0.8835 1.1496 9.5227 2.1816 1.7749 1.7003 2.6298 12.9505 7.4600 10.0943 1.4385 2.5655 2.7408 3.5518 1.3513 1.4852 4.1665 10.0096 10.3537 9.6054 10.8266 13.4538 5.4462 6.0730 6.1959 6.2778 6.2964 6.3642 6.4302 6.4628 6.5487 6.5633 7.8155 0.4959 1.0813 1.3158 0.6615 0.8610 0.8463 1.3763 0.8658 0.5426 2.7775 1.6941 1.3923 1.7985 0.4835 2.0516 8.9401 2.6400 9.7258 4.2015 5.9123 1.3379 6.7163 14.8808 48.7112 46.2007 35.1313 5.5823 8.6029 51.0933 8.8920 24.4298 24.2797 50.3363 2.7960 16.7167 29.9985 5.3032 2.9289 1.4417 2.3322 2.4802 77.6620 170.3171 0.6480 39.8830 13.9559 3.9132 41.5382 41.9384 2.4105 72.8245 0.6216 1.6501 232.8375 0.9743 5.4113 2.5784 89.5043 138.9653 20.0648 6.8367 15.1655 7.2757 0.9052 44.9166 18.8167 29.8276 4.4049 6.5963 24.7447 7.7822 5.8047 259.0842 18.8506 10.1597 21.2656 1.4525 9.1245 11.4723 17.9514 18.3417 8.0270 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