Gaussian 09 GINC-KIMIK2069 CBGUSER 000287579 EM64L-G09RevD.01 15-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 188.15949999999992 0 1 AuxInfo=1/0/N:11,13,5,7,10,6,8,9,12,3,4,2,1/CRV:8.3,9.3,10.1,11.1/rA:29SOO1O1CCCCC3CCC3CHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s1;s3s7;s2s8;s9;s2s4;s12;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8376.inp" -scrdir="/scratch/" chk=000287579.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 000287579 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 32 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 (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 1 1 2 2 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 13 13 13 6 8 10 12 9 12 6 7 14 15 16 17 9 18 19 10 20 21 11 22 23 24 25 26 13 27 28 29 1.8246 1.8139 1.4528 1.3842 1.2093 1.21 1.5218 1.5347 1.1114 1.1121 1.1023 1.1129 1.515 1.1093 1.1093 1.5189 1.1109 1.1035 1.5047 1.1067 1.1057 1.0955 1.0983 1.1008 1.4874 1.1016 1.1036 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 6 6 6 7 7 14 1 1 1 5 5 16 5 5 5 9 9 18 1 1 1 10 10 20 3 3 7 2 2 2 8 8 22 9 9 9 24 24 25 2 2 4 12 12 12 27 27 28 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 8 12 7 14 15 14 15 15 5 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 7 11 11 8 22 23 22 23 23 24 25 26 25 26 26 4 13 13 27 28 29 28 29 29 103.6127 117.3392 110.7156 111.0997 111.2069 109.0888 109.4778 105.0849 106.2179 110.7566 108.8357 111.8164 111.5468 107.6599 111.8239 110.3109 110.0583 108.8994 110.1641 105.3806 109.0654 105.6979 111.9754 111.1662 111.9529 106.8037 123.1393 121.7995 115.0609 107.7524 109.7174 102.4345 113.1916 112.9076 110.2301 112.7723 111.1527 110.9284 107.4095 107.552 106.7442 121.7971 108.8301 129.2308 112.374 110.1553 111.1459 106.962 108.5317 107.463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 6 12 12 12 10 10 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 5 5 18 18 19 19 1 1 1 20 20 20 21 21 21 3 3 3 7 7 7 2 2 2 4 4 4 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 6 6 6 8 8 8 10 10 10 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 5 16 17 10 20 21 8 22 23 4 13 1 16 17 1 16 17 1 16 17 9 18 19 9 18 19 9 18 19 3 11 3 11 3 11 2 22 23 2 22 23 2 22 23 24 25 26 24 25 26 27 28 29 27 28 29 164.608 42.9977 -75.1706 80.7812 -159.6174 -43.69 -90.8441 32.7971 149.8733 -15.3675 168.5896 173.9279 -65.1418 55.4808 52.5494 173.4797 -65.8977 -64.1259 56.8044 177.427 177.0255 55.6753 -60.1876 -60.4172 178.2326 62.3697 54.0711 -67.2791 176.858 -11.4883 168.7053 110.6742 -69.1323 -134.215 45.9786 45.3536 -76.15 157.7327 -70.8009 167.6955 41.5782 169.838 48.3345 -77.7828 -132.2252 107.0867 -11.5142 47.5841 -73.104 168.2951 13.7049 -105.4489 135.5575 -161.9525 78.8936 -40.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 174 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 29 29 29 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= 6555 NPrTT= 32198 LenC2= 5898 LenP2D= 19019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.97D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00055 0.00123 0.00332 0.00350 0.00391 0.00479 0.01172 0.01758 0.02569 0.03182 0.03692 0.03746 0.04161 0.04813 0.04858 0.05199 0.05283 0.05488 0.05719 0.05744 0.07045 0.07136 0.07314 0.07432 0.07610 0.08144 0.09652 0.11169 0.11651 0.11906 0.12004 0.13141 0.13788 0.13991 0.14310 0.15495 0.15991 0.16000 0.16028 0.16292 0.16546 0.21439 0.21932 0.22274 0.22570 0.22670 0.23908 0.24845 0.24961 0.24993 0.25050 0.26561 0.27945 0.29178 0.30656 0.30848 0.31173 0.31831 0.32238 0.32384 0.32447 0.32590 0.32622 0.32689 0.32703 0.33124 0.33215 0.33319 0.33477 0.33489 0.33582 0.33686 0.33855 0.33902 0.34153 0.34522 0.45265 0.49275 0.85724 1.00106 RFO step: Lambda=-1.39530345D-08. 1 2 3 0.00148139 0.00000169 0.00000000 0.00000137 0.00000002 0.00000002 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 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 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 3.59041 3.56489 2.80567 2.65249 2.37937 2.36705 2.90575 2.91386 2.09072 2.08742 2.09038 2.08581 2.89645 2.10180 2.09697 2.89819 2.08444 2.08972 2.88411 2.08584 2.08656 2.08795 2.09371 2.08130 2.85481 2.08132 2.08857 2.07850 1.74814 2.04150 1.93963 1.92019 1.93088 1.90392 1.91186 1.85532 1.90340 1.87946 1.87571 1.93872 1.94467 1.91955 1.98801 1.92746 1.93932 1.86858 1.89629 1.83672 2.00673 1.82400 1.89854 1.92863 1.90773 1.89416 2.13088 2.12230 2.02998 1.92357 1.90303 1.83493 1.95876 1.92313 1.91631 1.94996 1.90404 1.92565 1.86989 1.92317 1.88922 2.15594 1.92334 2.20391 1.93667 1.89805 1.91757 1.88086 1.93090 1.89877 2.95807 0.85261 -1.21471 1.12859 -3.03736 -1.01691 -1.81359 0.34374 2.39756 -0.14341 2.99821 3.08489 -1.12957 1.01719 0.97433 3.04305 -1.09337 -1.07041 0.99831 -3.13811 3.08746 0.98423 -1.04721 -1.07562 3.10434 1.07290 0.94855 -1.15468 3.09707 -0.18610 2.94734 1.94982 -1.19992 -2.35790 0.77555 1.05507 -1.06953 3.07234 -1.00414 -3.12873 1.01313 -3.08753 1.07106 -1.07026 -2.48960 1.72945 -0.34380 0.66009 -1.40404 2.80590 0.64624 -1.41964 2.78710 -2.49532 1.72198 -0.35447 0.00001 0.00000 -0.00005 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00007 -0.00015 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00006 0.00009 0.00001 -0.00003 0.00003 0.00001 -0.00006 0.00004 -0.00001 -0.00004 -0.00002 0.00000 0.00006 0.00001 0.00000 -0.00007 0.00008 -0.00012 0.00009 0.00001 -0.00001 0.00004 0.00004 0.00000 -0.00006 -0.00002 0.00001 -0.00001 0.00000 0.00006 0.00006 0.00008 -0.00008 -0.00006 -0.00006 0.00003 -0.00006 0.00001 0.00003 0.00003 -0.00004 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00002 0.00031 0.00034 0.00036 -0.00005 -0.00001 0.00001 -0.00044 -0.00046 -0.00045 0.00023 0.00014 0.00005 -0.00001 0.00004 0.00005 -0.00001 0.00004 0.00000 -0.00005 0.00000 -0.00097 -0.00077 -0.00079 -0.00099 -0.00079 -0.00081 -0.00098 -0.00078 -0.00079 -0.00117 -0.00109 -0.00135 -0.00127 -0.00135 -0.00127 0.00004 -0.00003 0.00014 -0.00002 -0.00008 0.00008 0.00004 -0.00003 0.00013 -0.00105 -0.00107 -0.00099 -0.00113 -0.00115 -0.00107 -0.00024 -0.00022 -0.00019 -0.00033 -0.00032 -0.00029 0.00000 0.00002 -0.00008 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00005 0.00002 0.00005 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00001 -0.00004 -0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00002 0.00005 0.00001 -0.00004 0.00003 -0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00007 0.00003 -0.00002 0.00000 -0.00002 -0.00006 -0.00005 0.00003 0.00003 -0.00004 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00005 -0.00003 0.00004 -0.00004 -0.00003 -0.00044 -0.00043 -0.00041 -0.00039 -0.00031 -0.00034 -0.00016 -0.00009 -0.00016 0.00040 0.00050 -0.00010 -0.00009 -0.00013 -0.00013 -0.00011 -0.00016 -0.00009 -0.00008 -0.00013 -0.00022 -0.00017 -0.00018 -0.00019 -0.00014 -0.00016 -0.00022 -0.00017 -0.00018 -0.00023 -0.00020 -0.00028 -0.00025 -0.00026 -0.00023 0.00036 0.00027 0.00037 0.00029 0.00020 0.00030 0.00032 0.00023 0.00032 0.00087 0.00094 0.00085 0.00084 0.00091 0.00082 -0.00040 -0.00048 -0.00046 -0.00029 -0.00037 -0.00036 0.00010 -0.00005 -0.00023 0.00003 0.00000 -0.00001 -0.00003 0.00003 0.00002 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00003 0.00005 0.00001 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00011 0.00006 -0.00003 0.00001 0.00001 -0.00007 0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00007 -0.00003 0.00000 -0.00010 0.00010 -0.00014 0.00011 0.00002 0.00004 0.00006 0.00000 0.00004 -0.00010 -0.00003 0.00000 0.00001 -0.00001 0.00013 0.00009 0.00006 -0.00007 -0.00008 -0.00012 -0.00002 -0.00003 0.00003 -0.00001 0.00003 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00004 -0.00002 0.00004 0.00000 -0.00005 -0.00013 -0.00010 -0.00005 -0.00043 -0.00032 -0.00033 -0.00060 -0.00055 -0.00061 0.00062 0.00064 -0.00005 -0.00009 -0.00009 -0.00008 -0.00012 -0.00012 -0.00009 -0.00013 -0.00013 -0.00119 -0.00094 -0.00097 -0.00119 -0.00093 -0.00096 -0.00120 -0.00094 -0.00097 -0.00141 -0.00129 -0.00163 -0.00152 -0.00162 -0.00151 0.00040 0.00024 0.00050 0.00027 0.00012 0.00038 0.00035 0.00020 0.00046 -0.00018 -0.00013 -0.00013 -0.00029 -0.00024 -0.00024 -0.00064 -0.00070 -0.00066 -0.00062 -0.00069 -0.00064 3.59051 3.56484 2.80544 2.65252 2.37938 2.36704 2.90572 2.91389 2.09073 2.08741 2.09039 2.08581 2.89646 2.10182 2.09694 2.89823 2.08445 2.08972 2.88409 2.08586 2.08657 2.08794 2.09372 2.08130 2.85480 2.08131 2.08857 2.07851 1.74813 2.04161 1.93968 1.92016 1.93089 1.90392 1.91180 1.85534 1.90339 1.87944 1.87571 1.93870 1.94474 1.91952 1.98800 1.92736 1.93942 1.86844 1.89640 1.83674 2.00677 1.82405 1.89854 1.92867 1.90763 1.89413 2.13088 2.12230 2.02997 1.92370 1.90312 1.83500 1.95869 1.92305 1.91619 1.94994 1.90401 1.92568 1.86987 1.92320 1.88923 2.15594 1.92332 2.20393 1.93666 1.89809 1.91755 1.88089 1.93090 1.89872 2.95794 0.85252 -1.21476 1.12816 -3.03768 -1.01724 -1.81419 0.34320 2.39695 -0.14278 2.99885 3.08484 -1.12966 1.01710 0.97425 3.04294 -1.09349 -1.07051 0.99818 -3.13824 3.08627 0.98329 -1.04817 -1.07680 3.10340 1.07194 0.94736 -1.15562 3.09610 -0.18751 2.94605 1.94819 -1.20144 -2.35952 0.77404 1.05547 -1.06928 3.07284 -1.00386 -3.12862 1.01351 -3.08718 1.07125 -1.06981 -2.48978 1.72932 -0.34393 0.65980 -1.40428 2.80565 0.64560 -1.42035 2.78644 -2.49595 1.72129 -0.35511 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000007 0.008515 0.001481 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.470830e-08 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 1 1 2 2 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 13 13 13 6 8 10 12 9 12 6 7 14 15 16 17 9 18 19 10 20 21 11 22 23 24 25 26 13 27 28 29 1.9 1.8865 1.4847 1.4036 1.2591 1.2526 1.5377 1.5419 1.1064 1.1046 1.1062 1.1038 1.5327 1.1122 1.1097 1.5337 1.103 1.1058 1.5262 1.1038 1.1042 1.1049 1.1079 1.1014 1.5107 1.1014 1.1052 1.0999 -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 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 6 10 6 6 6 7 7 14 1 1 1 5 5 16 5 5 5 9 9 18 1 1 1 10 10 20 3 3 7 2 2 2 8 8 22 9 9 9 24 24 25 2 2 4 12 12 12 27 27 28 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 8 12 7 14 15 14 15 15 5 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 7 11 11 8 22 23 22 23 23 24 25 26 25 26 26 4 13 13 27 28 29 28 29 29 100.1609 116.9696 111.1325 110.0187 110.6315 109.0864 109.5417 106.3022 109.057 107.685 107.47 111.0803 111.4212 109.9822 113.9045 110.4353 111.1151 107.0618 108.6493 105.2363 114.9773 104.5072 108.7785 110.5024 109.3046 108.5276 122.0904 121.5986 116.3093 110.2124 109.0354 105.134 112.2288 110.187 109.7963 111.7245 109.0936 110.3318 107.1365 110.1896 108.2446 123.5262 110.1993 126.2746 110.963 108.7501 109.8684 107.7651 110.6327 108.7912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 8 8 8 6 6 6 12 12 12 10 10 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 5 5 18 18 19 19 1 1 1 20 20 20 21 21 21 3 3 3 7 7 7 2 2 2 4 4 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 6 6 6 8 8 8 10 10 10 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 5 16 17 10 20 21 8 22 23 4 13 1 16 17 1 16 17 1 16 17 9 18 19 9 18 19 9 18 19 3 11 3 11 3 11 2 22 23 2 22 23 2 22 23 24 25 26 24 25 26 27 28 29 27 28 169.485 48.8511 -69.5976 64.6637 -174.028 -58.2645 -103.9108 19.6951 137.37 -8.2166 171.7851 176.7514 -64.7194 58.2809 55.8249 174.3542 -62.6456 -61.3302 57.199 -179.8007 176.8985 56.3921 -60.0006 -61.6283 177.8653 61.4726 54.3481 -66.1582 177.449 -10.663 168.8703 111.7165 -68.7502 -135.0978 44.4356 60.4512 -61.2793 176.0321 -57.5327 -179.2632 58.0482 -176.9025 61.3671 -61.3216 -142.6436 99.0904 -19.6982 37.8206 -80.4455 160.766 37.0267 -81.3396 159.6889 -142.9716 98.6621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.15949999999992 AuxInfo=1/0/N:11,13,5,7,10,6,8,9,12,3,4,2,1/CRV:8.3,9.3,10.1,11.1/rA:29SOO1O1CCCCC3CCC3CHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s1;s3s7;s2s8;s9;s2s4;s12;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.836295 0.000000 5.278965 7.663432 0.000000 3.041778 2.268339 6.351251 0.000000 2.682580 5.017192 2.787715 3.895019 0.000000 1.824602 3.860706 4.287322 2.970856 1.521845 0.000000 4.093740 6.130524 2.400112 4.591878 1.534684 2.514672 0.000000 1.813937 2.400699 6.875240 3.460580 4.168344 2.859629 5.366208 0.000000 5.201997 7.384855 1.209280 5.840956 2.525678 3.866808 1.514969 6.657906 0.000000 2.719791 1.452835 7.636432 2.719282 4.859230 3.448886 5.878397 1.518874 7.261916 0.000000 6.550882 8.517822 2.375777 6.741735 3.887223 5.058029 2.547662 7.910405 1.504737 8.373150 0.000000 2.873035 1.384221 6.884341 1.210035 4.409389 3.498187 5.386327 3.188702 6.556791 2.423628 7.598235 0.000000 3.701075 2.336126 7.290049 2.439895 5.146689 4.571619 6.186843 4.293812 7.131048 3.690242 8.187118 1.487397 0.000000 2.801374 4.893022 2.816308 3.715777 1.111401 2.183802 2.169349 4.503335 2.771431 5.060483 4.111033 4.095431 4.537319 0.000000 2.912393 5.591487 2.604066 4.815471 1.112083 2.185671 2.174891 4.388116 2.727854 5.362874 4.195869 5.165156 5.828593 1.765010 0.000000 2.443336 4.416827 4.695701 3.745271 2.185865 1.102322 2.827592 2.914374 4.207392 3.648431 5.307989 4.300742 5.502013 3.109229 2.531195 0.000000 2.424678 3.568983 4.803254 2.155454 2.190605 1.112948 2.750630 3.175467 4.185774 3.247958 5.161333 2.988665 4.180987 2.588852 3.119787 1.788329 0.000000 4.448776 6.508327 3.050448 5.088932 2.183502 2.735051 1.109302 5.436542 2.148109 6.009596 2.872055 5.931285 6.905881 3.095587 2.566238 2.594275 3.030722 0.000000 4.390726 5.951501 3.182121 4.107071 2.180275 2.767073 1.109304 5.561275 2.164325 5.784245 2.719275 5.057338 5.871195 2.523071 3.097153 3.202631 2.537362 1.764615 0.000000 2.369558 2.761971 7.508583 4.302946 4.926550 3.783588 6.243095 1.110871 7.435415 2.181622 8.763740 3.768177 4.605681 5.168140 4.973383 3.852247 4.207247 6.345717 6.522555 0.000000 2.450729 3.374529 6.931859 4.116303 4.285516 2.936581 5.313811 1.103472 6.643879 2.185814 7.839074 4.090327 5.306977 4.865141 4.412124 2.567526 3.348414 5.158132 5.587640 1.777762 0.000000 3.102807 2.102469 7.434429 2.342836 4.674791 3.211319 5.440003 2.203551 6.896064 1.106682 7.863531 2.550438 4.000760 4.970585 5.332177 3.335693 2.731814 5.498102 5.203117 3.117201 2.510335 0.000000 3.697166 2.006253 8.718789 3.638850 5.939598 4.510803 6.949521 2.199298 8.347591 1.105684 9.448384 3.222987 4.328383 6.153871 6.389405 4.590509 4.314200 7.018209 6.848904 2.460928 2.687310 1.814809 0.000000 6.850429 8.774407 3.171136 6.993362 4.249391 5.202467 2.764220 8.021734 2.177228 8.463935 1.095454 7.935665 8.687282 4.701050 4.564714 5.246294 5.266789 2.668163 2.890214 8.929497 7.813785 7.863127 9.499638 0.000000 6.781564 8.453691 3.027723 6.507514 4.230074 5.310084 2.929367 8.151855 2.159463 8.433921 1.098314 7.408256 7.914352 4.257431 4.753416 5.700415 5.204091 3.438854 2.690231 9.042544 8.180185 7.871112 9.511235 1.768128 0.000000 7.358934 9.450065 2.543543 7.731287 4.682337 5.970355 3.486203 8.791840 2.158541 9.340188 1.100787 8.528490 9.023759 4.830794 4.804340 6.213728 6.167474 3.785531 3.781060 9.586846 8.721768 8.884366 10.422243 1.771738 1.764839 0.000000 4.178927 2.387456 8.195350 3.297219 6.001180 5.332879 7.144113 4.477840 8.102888 3.837523 9.217086 2.161802 1.101633 5.429777 6.577102 6.184405 5.032414 7.817277 6.893349 4.551242 5.551648 4.368106 4.232000 9.711696 8.983792 10.040089 0.000000 3.446443 2.978180 6.576884 2.917216 4.672106 4.387058 5.797434 4.447738 6.570489 4.209232 7.699477 2.135767 1.103606 3.912641 5.248032 5.398782 4.197820 6.610978 5.610736 4.701001 5.452490 4.572207 4.964386 8.301128 7.475533 8.449640 1.772261 0.000000 4.622168 3.181437 7.647613 2.734902 5.688361 5.212033 6.531347 5.241868 7.413161 4.482950 8.318222 2.145381 1.099955 5.011173 6.479722 6.170332 4.649723 7.303618 6.054279 5.641254 6.201925 4.597181 5.089370 8.837964 7.903681 9.156983 1.787108 1.776630 0.000000 1.3180591 0.2815726 0.2615010 -9.98727 -9.95604 -9.92885 -9.91134 -9.90480 -9.89784 -9.89603 -9.89402 -7.67254 -5.69593 -5.69034 -5.68117 -1.02305 -0.98093 -0.94208 -0.75987 -0.72919 -0.70038 -0.68169 -0.65408 -0.61281 -0.56039 -0.52683 -0.49848 -0.47260 -0.45198 -0.44382 -0.43497 -0.42212 -0.41721 -0.39929 -0.39510 -0.39314 -0.38941 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22.61056 22.62429 22.62701 22.64389 22.67828 41.52105 41.52689 41.54950 191.78613 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 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 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 0.74102 1.22738 0.97743 1.00775 1.06778 0.86157 1.79333 1.79840 1.80552 0.21158 0.21108 0.21021 0.63690 0.69821 0.78543 0.40774 0.57848 0.78584 1.13236 0.85931 0.95056 0.87349 1.19877 0.99709 1.24468 0.38726 0.15742 0.44173 1.13246 0.85921 0.97600 0.84170 1.28981 1.02658 1.08638 0.41465 0.31958 0.22741 1.13241 0.85926 0.96786 0.84145 1.07752 1.28572 1.06070 0.27881 0.41269 0.31738 1.17426 0.81426 0.72177 0.61547 0.85198 0.90782 0.90987 0.05648 0.13943 0.14050 1.17427 0.81415 0.71536 0.78979 0.83626 0.91947 0.91748 0.08868 0.20680 0.23117 1.17425 0.81415 0.72706 0.63086 0.87595 0.90457 0.90916 0.09525 0.18723 0.17474 1.17427 0.81420 0.72061 0.74445 0.88846 0.88750 0.90573 0.19339 0.17550 0.16876 1.17461 0.81391 0.79612 0.31054 0.89389 0.73617 0.84404 0.06334 0.11424 0.03251 1.17439 0.81419 0.74753 0.58380 0.94638 0.71113 0.94161 0.19620 0.07691 0.10058 1.17418 0.81424 0.72887 0.70519 0.90521 0.92884 0.91956 0.19202 0.21991 0.20789 1.17462 0.81397 0.81579 0.18727 0.79749 0.89643 0.76244 0.07464 0.03272 0.12398 1.17414 0.81434 0.72788 0.70405 0.94038 0.87851 0.94082 0.21973 0.15455 0.21638 0.50864 0.26681 0.50680 0.25177 0.51239 0.24559 0.50173 0.19920 0.50693 0.26244 0.50739 0.25599 0.50567 0.22116 0.50693 0.23908 0.50815 0.24548 0.51390 0.25236 0.50988 0.25408 0.50607 0.25077 0.50660 0.23922 0.50536 0.23878 0.50154 0.24149 0.50561 0.25672 -0.6208 -2.4524 2.1493 3.3196 -81.3709 -77.3163 -95.4901 -4.0144 11.9882 5.0806 3.3549 7.4095 -10.7643 -4.0144 11.9882 5.0806 -28.6656 24.0687 108.0037 -39.1124 -12.9538 76.4984 -29.3357 5.3297 34.0823 10.0731 -4202.3866 -708.3159 -648.9352 -289.9689 254.9641 -224.9523 -78.8895 100.9187 -85.6993 -792.3432 -883.4359 -224.3194 49.5114 44.5747 -92.4423 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.15949999999992 AuxInfo=1/0/N:11,13,5,7,10,6,8,9,12,3,4,2,1/CRV:8.3,9.3,10.1,11.1/rA:29SOO1O1CCCCC3CCC3CHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s1;s3s7;s2s8;s9;s2s4;s12;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.255639 0.000000 5.473785 8.087337 0.000000 3.609631 2.341222 6.801886 0.000000 2.807495 5.321985 2.856298 4.318739 0.000000 1.899963 4.037203 4.371532 3.351136 1.537657 0.000000 4.220945 6.316516 2.446459 4.889528 1.541948 2.539999 0.000000 1.886460 2.475852 7.083386 3.709803 4.283268 2.903995 5.437538 0.000000 5.381841 7.681202 1.259111 6.189510 2.577254 3.926636 1.532734 6.799345 0.000000 2.890358 1.484698 7.718003 2.787916 4.864744 3.381946 5.776236 1.533654 7.236601 0.000000 6.748647 8.750525 2.434838 7.012459 3.959182 5.135193 2.598497 8.035383 1.526207 8.297734 0.000000 3.514944 1.403636 7.532223 1.252589 4.952063 3.902145 5.794076 3.395670 7.072779 2.462674 8.033112 0.000000 4.441810 2.390973 8.269670 2.467866 5.916307 5.099079 6.824267 4.537025 7.940382 3.771924 8.905741 1.510701 0.000000 2.939974 5.274763 2.896762 4.164052 1.106359 2.180172 2.171935 4.626974 2.835303 5.127630 4.195024 4.715295 5.433781 0.000000 3.000122 5.949082 2.679027 5.263820 1.104613 2.186670 2.176517 4.534040 2.785750 5.404695 4.273072 5.757365 6.682844 1.769263 0.000000 2.471927 4.495382 4.766780 4.046813 2.193534 1.106182 2.841345 2.929502 4.248446 3.497740 5.364317 4.597551 5.918777 3.104382 2.526340 0.000000 2.467242 3.574348 4.883797 2.405488 2.195995 1.103763 2.793537 3.125393 4.249131 3.071693 5.251428 3.191452 4.463758 2.556349 3.110908 1.810084 0.000000 4.555680 6.623871 3.081963 5.347963 2.193678 2.768032 1.112225 5.489133 2.141652 5.850317 2.894239 6.268020 7.448999 3.100124 2.565487 2.616099 3.097516 0.000000 4.543417 6.078076 3.219912 4.329057 2.200397 2.806119 1.109667 5.611853 2.160647 5.654377 2.738096 5.377743 6.391735 2.537108 3.106416 3.225933 2.604214 1.765531 0.000000 2.412039 2.717061 7.821815 4.434707 5.103418 3.853585 6.376522 1.103037 7.664273 2.180320 8.967793 3.839369 4.709009 5.334201 5.229604 3.929449 4.131257 6.475940 6.600329 0.000000 2.474809 3.428272 7.120075 4.436005 4.406432 3.029513 5.417524 1.105833 6.790786 2.167095 7.984892 4.322777 5.569538 4.984025 4.529135 2.640193 3.409408 5.249715 5.694381 1.792973 0.000000 3.136770 2.119350 7.242392 2.320702 4.445699 2.962388 5.106224 2.202550 6.611076 1.103780 7.539000 2.520420 4.008164 4.795857 5.127254 3.029540 2.412229 5.124744 4.861085 3.112341 2.545340 0.000000 3.858098 2.068691 8.736462 3.648734 5.884489 4.369523 6.737515 2.177152 8.224425 1.104158 9.245215 3.235580 4.417302 6.209469 6.373618 4.304938 4.075371 6.702160 6.608132 2.510549 2.514898 1.806383 0.000000 6.956764 8.800124 3.269119 7.064549 4.259219 5.192847 2.747535 8.028435 2.190535 8.209677 1.104894 8.150121 9.156752 4.708011 4.618709 5.230992 5.249373 2.647708 2.782680 9.022566 7.865771 7.368303 9.078912 0.000000 7.004826 8.705917 3.015831 6.779200 4.310424 5.424970 3.016761 8.304196 2.159423 8.410065 1.107944 7.836235 8.594901 4.324440 4.820021 5.810625 5.346012 3.530579 2.779537 9.238852 8.375451 7.622254 9.380058 1.780373 0.000000 7.549883 9.736071 2.594031 8.052674 4.743262 6.028626 3.511808 8.915058 2.170355 9.278804 1.101378 9.036384 9.862740 4.939856 4.859824 6.227515 6.248397 3.746041 3.801736 9.808444 8.834970 8.559268 10.233189 1.809364 1.790151 0.000000 5.084239 2.517740 9.298356 3.276631 6.856242 5.915977 7.807768 4.849427 8.974026 3.992567 9.956464 2.164675 1.101389 6.432603 7.572223 6.639314 5.312174 8.367488 7.394178 4.837696 5.885676 4.409511 4.390611 10.169099 9.666569 10.923121 0.000000 4.099327 2.817948 7.878018 3.038122 5.651119 5.009612 6.714172 4.528193 7.713343 4.128209 8.788961 2.139422 1.105222 5.046225 6.303999 5.914037 4.569546 7.422152 6.416781 4.580195 5.606311 4.476264 4.878238 9.152694 8.516370 9.676659 1.782524 0.000000 5.197119 3.312726 8.369951 2.650347 6.229033 5.565538 6.952206 5.439558 7.980594 4.589337 8.803021 2.149750 1.099895 5.664624 7.091726 6.436924 4.805142 7.643284 6.379399 5.723189 6.423906 4.612319 5.248713 9.073415 8.362223 9.763593 1.810130 1.792887 0.000000 1.1454149 0.2578374 0.2344800 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= 166 166 166 166 166 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6555 NPrTT= 32198 LenC2= 5811 LenP2D= 18544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.22D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -975.105750203439 -975.087184346140 0.018565857299 -975.350896266706 -0.263711920566 -975.328653257959 0.022243008748 -975.437051119807 -0.108397861849 -975.455157596656 -0.018106476849 -975.456191561914 -0.001033965258 -975.456386629890 -0.000195067976 -975.456396513288 -0.000009883398 -975.456606452356 -0.000209939067 -975.456606611129 -0.000000158773 -975.456606636664 -0.000000025535 -975.456606683729 -0.000000047065 -975.456606697129 -0.000000013400 -975.456606697706 -0.000000000578 -975.456606697732 -0.000000000025 -975.456606697724 0.000000000008 -975.456606698 17 9.724792267396e+02 -4.150379873190e+03 1.275241121023e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 402653184 MDV= 296905457 LenX= 296905457 LenY= 296876116 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.44259577e-01 -9.64862101e-01 8.45616456e-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 16 8 8 8 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 0.008536816 0.015081294 -0.034816177 -0.023827023 0.001278375 -0.006441792 0.000694956 0.034313989 -0.067639607 0.049959018 -0.008093536 0.046722724 0.008304325 0.001961451 -0.004802661 0.006920450 -0.004201651 0.017288925 -0.010469831 -0.001485105 0.000825385 -0.011584350 -0.016242791 -0.007830969 0.002208199 -0.030540328 0.059799828 -0.014447037 -0.011298213 0.011732458 0.016990400 0.004941833 0.003806867 -0.041120508 0.011209562 -0.025696650 -0.004952922 0.019553237 -0.002000202 -0.000497620 -0.002868023 0.001497370 -0.001886900 -0.000361936 0.004153055 0.000870485 -0.002173188 -0.003688431 0.001144531 0.000907300 -0.005168633 0.001753436 -0.000526406 -0.000247150 0.002244399 0.000381681 0.000163217 0.001754591 0.001039686 0.004807544 0.001850719 0.000250142 0.001435849 0.000819567 -0.000818922 -0.002285798 0.004562104 -0.004988442 -0.000055099 -0.001604462 -0.006509873 0.003315257 -0.003851877 0.002003352 0.004744716 0.000194303 0.001137505 -0.002663405 0.001020948 -0.003390406 0.000640335 0.002265791 -0.001031345 0.000051448 0.002147492 0.000470759 0.002351600 0.067639607 0.015961333 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -975.479594005903 -975.479638448746 -0.000044442843 -975.479638544700 -0.000000095954 -975.480051192183 -0.000412647483 -975.480047423367 0.000003768816 -975.480052513606 -0.000005090238 -975.480052485300 0.000000028306 -975.480052541628 -0.000000056328 -975.480052549906 -0.000000008278 -975.480052550734 -0.000000000828 -975.480052550792 -0.000000000058 -975.480052550798 -0.000000000007 -975.480052551 12 9.716086416199e+02 -4.073179311505e+03 1.237147640712e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 402653184 MDV= 296905457 LenX= 296905457 LenY= 296876116 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 -88.071409 -18.806024 -18.762335 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 0.74105 1.22734 0.97795 1.00817 1.07381 0.86750 1.79209 1.80166 1.80108 0.21213 0.21091 0.21105 0.61554 0.73479 0.72651 0.43592 0.68729 0.70629 1.13242 0.85928 0.95369 0.88857 1.19323 0.99399 1.22482 0.40278 0.16748 0.43218 1.13256 0.85915 0.97842 0.86776 1.29275 0.99329 1.07699 0.42594 0.34138 0.24152 1.13252 0.85918 0.97332 0.86239 1.04453 1.29175 1.04409 0.26666 0.44861 0.34656 1.17426 0.81427 0.72263 0.61905 0.84506 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19 20 21 22 23 24 25 26 27 28 29 S O O O 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 0.168886 -0.248434 -0.209745 -0.269630 -0.329669 -0.677760 -0.479368 -0.651346 0.221436 -0.262710 -0.767233 0.322718 -0.745630 0.226199 0.238442 0.235290 0.294033 0.228080 0.235665 0.267565 0.247079 0.251014 0.228380 0.230348 0.242534 0.256085 0.246915 0.258828 0.242028 0.00000 -5.46053977e-01 -9.06532809e-01 1.12110436e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3879 -2.3042 2.8496 3.9186 -81.8003 -77.2328 -97.2184 -4.6695 13.4875 3.3581 3.6169 8.1844 -11.8012 -4.6695 13.4875 3.3581 -67.0815 26.8103 126.8327 -40.8575 -4.0501 99.7947 -34.9535 7.6782 38.9342 9.5999 -4710.6240 -671.4381 -829.3155 -254.7655 357.1260 -130.9156 -123.5562 142.8157 -138.0976 -850.2104 -1008.5289 -247.3634 39.8868 50.2642 -61.9371 0 -975.4800526 7.459E-9 1.313E-5 2.6890409,6.0848807,-8.7739216,-3.4716399,10.0275982,2.4966951 C01 [X(C9H16O3S1)] -0.546054 -0.9065328 1.1211044 @ 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0.000001847 -0.000002759 -0.000000963 0.000004560 -0.000004671 -0.000008461 0.000004209 188.15949999999992 AuxInfo=1/0/N:11,13,5,7,10,6,8,9,12,3,4,2,1/CRV:8.3,9.3,10.1,11.1/rA:29SOO1O1CCCCC3CCC3CHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s1;s3s7;s2s8;s9;s2s4;s12;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000287579 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H16O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.15949999999992 0 1 AuxInfo=1/0/N:11,13,5,7,10,6,8,9,12,3,4,2,1/CRV:8.3,9.3,10.1,11.1/rA:29SOO1O1CCCCC3CCC3CHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s1;s3s7;s2s8;s9;s2s4;s12;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9408.inp" -scrdir="/scratch/" chk=000287579-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 000287579 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 32 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 (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| 0.000224 0.000062 0.178043 0.032093 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.008719e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 888.9429618468 170 388 170 55 55 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 29 29 29 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 0 188.15949999999992 AuxInfo=1/0/N:11,13,5,7,10,6,8,9,12,3,4,2,1/CRV:8.3,9.3,10.1,11.1/rA:29SOO1O1CCCCC3CCC3CHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s1;s3s7;s2s8;s9;s2s4;s12;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.255639 0.000000 5.473786 8.087338 0.000000 3.609630 2.341222 6.801886 0.000000 2.807495 5.321985 2.856299 4.318739 0.000000 1.899963 4.037203 4.371533 3.351136 1.537657 0.000000 4.220945 6.316517 2.446459 4.889529 1.541948 2.539999 0.000000 1.886460 2.475852 7.083387 3.709803 4.283268 2.903995 5.437538 0.000000 5.381841 7.681203 1.259111 6.189510 2.577254 3.926635 1.532734 6.799344 0.000000 2.890358 1.484699 7.718004 2.787916 4.864744 3.381947 5.776236 1.533654 7.236601 0.000000 6.748647 8.750526 2.434838 7.012459 3.959182 5.135193 2.598497 8.035383 1.526207 8.297734 0.000000 3.514944 1.403636 7.532224 1.252589 4.952064 3.902146 5.794076 3.395670 7.072779 2.462674 8.033112 0.000000 4.441809 2.390972 8.269670 2.467866 5.916307 5.099079 6.824267 4.537025 7.940381 3.771923 8.905741 1.510701 0.000000 2.939974 5.274763 2.896762 4.164051 1.106359 2.180172 2.171934 4.626974 2.835302 5.127630 4.195024 4.715295 5.433781 0.000000 3.000123 5.949082 2.679028 5.263821 1.104613 2.186670 2.176518 4.534041 2.785750 5.404696 4.273072 5.757366 6.682843 1.769263 0.000000 2.471927 4.495382 4.766780 4.046813 2.193533 1.106181 2.841345 2.929502 4.248446 3.497740 5.364316 4.597551 5.918776 3.104382 2.526340 0.000000 2.467242 3.574349 4.883798 2.405488 2.195995 1.103764 2.793537 3.125394 4.249131 3.071693 5.251428 3.191452 4.463758 2.556349 3.110909 1.810084 0.000000 4.555680 6.623871 3.081963 5.347963 2.193678 2.768031 1.112224 5.489132 2.141653 5.850317 2.894239 6.268019 7.448999 3.100123 2.565487 2.616098 3.097515 0.000000 4.543417 6.078076 3.219913 4.329056 2.200398 2.806119 1.109667 5.611853 2.160647 5.654376 2.738096 5.377743 6.391734 2.537107 3.106417 3.225933 2.604214 1.765531 0.000000 2.412038 2.717061 7.821816 4.434707 5.103417 3.853585 6.376522 1.103037 7.664273 2.180320 8.967793 3.839369 4.709008 5.334201 5.229604 3.929449 4.131257 6.475940 6.600329 0.000000 2.474809 3.428272 7.120076 4.436005 4.406431 3.029514 5.417524 1.105833 6.790787 2.167095 7.984892 4.322778 5.569538 4.984025 4.529135 2.640193 3.409409 5.249715 5.694381 1.792973 0.000000 3.136770 2.119350 7.242392 2.320702 4.445699 2.962388 5.106224 2.202550 6.611076 1.103780 7.538999 2.520420 4.008164 4.795857 5.127254 3.029540 2.412229 5.124743 4.861085 3.112341 2.545340 0.000000 3.858098 2.068692 8.736463 3.648734 5.884489 4.369523 6.737515 2.177153 8.224425 1.104158 9.245215 3.235580 4.417302 6.209469 6.373619 4.304938 4.075371 6.702159 6.608131 2.510550 2.514898 1.806383 0.000000 6.956764 8.800125 3.269119 7.064550 4.259220 5.192847 2.747535 8.028435 2.190536 8.209678 1.104894 8.150122 9.156752 4.708012 4.618710 5.230992 5.249373 2.647709 2.782681 9.022566 7.865772 7.368303 9.078912 0.000000 7.004827 8.705918 3.015831 6.779200 4.310425 5.424970 3.016761 8.304197 2.159423 8.410066 1.107944 7.836235 8.594901 4.324440 4.820022 5.810625 5.346012 3.530580 2.779538 9.238853 8.375452 7.622254 9.380058 1.780373 0.000000 7.549884 9.736072 2.594031 8.052674 4.743263 6.028626 3.511807 8.915058 2.170355 9.278804 1.101378 9.036384 9.862740 4.939856 4.859824 6.227515 6.248397 3.746041 3.801736 9.808444 8.834970 8.559268 10.233189 1.809364 1.790151 0.000000 5.084238 2.517740 9.298356 3.276630 6.856242 5.915978 7.807768 4.849427 8.974026 3.992567 9.956464 2.164675 1.101388 6.432603 7.572223 6.639314 5.312174 8.367488 7.394177 4.837695 5.885676 4.409511 4.390611 10.169099 9.666569 10.923121 0.000000 4.099326 2.817949 7.878018 3.038122 5.651119 5.009612 6.714172 4.528192 7.713342 4.128209 8.788961 2.139423 1.105222 5.046225 6.303999 5.914037 4.569546 7.422152 6.416781 4.580195 5.606311 4.476264 4.878239 9.152694 8.516370 9.676659 1.782524 0.000000 5.197119 3.312727 8.369952 2.650347 6.229034 5.565539 6.952207 5.439558 7.980594 4.589337 8.803021 2.149750 1.099896 5.664625 7.091727 6.436924 4.805143 7.643285 6.379400 5.723189 6.423906 4.612320 5.248714 9.073416 8.362223 9.763594 1.810130 1.792888 0.000000 C9H16O3S 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 0 188.15949999999992 AuxInfo=1/0/N:11,13,5,7,10,6,8,9,12,3,4,2,1/CRV:8.3,9.3,10.1,11.1/rA:29SOO1O1CCCCC3CCC3CHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s1;s3s7;s2s8;s9;s2s4;s12;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1454150 0.2578374 0.2344800 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= 6555 NPrTT= 32198 LenC2= 5811 LenP2D= 18544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.22D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -975.129812681912 -975.045263642729 0.084549039183 -975.353198170099 -0.307934527370 -975.285552873809 0.067645296290 -975.438950173182 -0.153397299373 -975.477983789674 -0.039033616492 -975.479609283079 -0.001625493405 -975.479935569180 -0.000326286100 -975.479947552067 -0.000011982887 -975.480074212518 -0.000126660451 -975.480074770909 -0.000000558391 -975.480074838636 -0.000000067727 -975.480074978132 -0.000000139496 -975.480075012686 -0.000000034555 -975.480075015810 -0.000000003123 -975.480075015920 -0.000000000111 -975.480075015961 -0.000000000041 -975.480075015945 0.000000000015 -975.480075016 18 9.716085351315e+02 -4.073179436185e+03 1.237147864191e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 402653184 MDV= 296905173 LenX= 296905173 LenY= 296875832 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= 14535 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148999. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.03D-15 1.11D-09 XBig12= 1.50D+02 3.72D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.03D-15 1.11D-09 XBig12= 8.15D+01 3.24D+00. 87 vectors produced by pass 2 Test12= 7.03D-15 1.11D-09 XBig12= 1.68D-01 4.45D-02. 87 vectors produced by pass 3 Test12= 7.03D-15 1.11D-09 XBig12= 5.80D-05 8.63D-04. 44 vectors produced by pass 4 Test12= 7.03D-15 1.11D-09 XBig12= 2.76D-09 8.34D-06. 4 vectors produced by pass 5 Test12= 7.03D-15 1.11D-09 XBig12= 1.85D-13 5.92D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 396 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.943 -12.261 112.616 1.892 0.611 108.880 219.258 -29.996 183.541 3.810 -12.118 206.757 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1073.600S 2018-04-15T08:57:05.000+02:00 -88.07143 -18.80602 -18.76230 -18.75608 -10.03359 -9.99286 -9.96294 -9.93389 -9.91850 -9.91161 -9.90725 -9.90222 -9.89938 -7.67219 -5.69571 -5.69096 -5.68088 -1.00692 -0.95173 -0.93189 -0.74569 -0.72543 -0.69587 -0.68033 -0.65243 -0.61116 -0.56118 -0.52806 -0.50265 -0.47267 -0.44843 -0.43603 -0.43212 -0.41506 -0.41306 -0.39689 -0.39587 -0.39030 -0.38867 -0.37340 -0.36208 -0.35451 -0.34815 -0.34427 -0.32997 -0.31679 -0.30831 -0.30360 -0.29475 -0.29203 -0.27045 -0.25589 -0.23152 -0.20041 -0.18678 -0.06316 -0.04627 0.00548 0.02370 0.05604 0.07669 0.08731 0.09448 0.10532 0.11085 0.12079 0.13272 0.13804 0.14394 0.14935 0.15231 0.15471 0.15843 0.16298 0.16930 0.17507 0.18558 0.18591 0.19107 0.19439 0.21728 0.22586 0.23494 0.24808 0.25111 0.25387 0.25776 0.25982 0.26495 0.27240 0.28859 0.29226 0.29738 0.30860 0.33155 0.33955 0.35023 0.35400 0.37117 0.37921 0.39038 0.40873 0.41882 0.43229 0.44034 0.45634 0.46273 0.48197 0.49548 0.50759 0.54287 0.56229 0.58898 0.59309 0.64747 0.65857 0.66463 0.74464 0.75030 0.76531 0.78628 0.80916 0.83286 0.85075 0.85587 0.86390 0.87733 0.89967 0.90994 0.92826 0.94255 0.96080 0.99408 1.01090 1.03787 1.04187 1.06987 1.07313 1.08210 1.09324 1.09793 1.10759 1.14109 1.14443 1.20213 1.22841 1.24086 1.27959 1.30090 1.44225 1.62248 1.64379 1.68491 5.15965 5.18097 5.27461 7.44288 22.35674 22.41323 22.47566 22.53547 22.60131 22.60710 22.61135 22.63081 22.67087 41.49355 41.52099 41.52488 191.68526 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 S O O O 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 0.168765 -0.248389 -0.209723 -0.269688 -0.329532 -0.677655 -0.479419 -0.651040 0.221392 -0.263038 -0.767229 0.322799 -0.745655 0.226182 0.238389 0.235243 0.294056 0.228097 0.235674 0.267558 0.247069 0.251055 0.228364 0.230346 0.242542 0.256088 0.246897 0.258827 0.242025 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O O C C C C C C C C C 0.168765 -0.248389 -0.209723 -0.269688 0.135039 -0.148355 -0.015648 -0.136413 0.221392 0.216382 -0.038253 0.322799 0.002094 0.00000 6.54365206e-01 1.48895448e-01 -1.38794085e+00 1.48942666e+02 -1.22606289e+01 1.12615812e+02 1.89192856e+00 6.11115630e-01 1.08880257e+02 -10.8682 -0.0012 0.0018 0.0019 8.7850 10.1517 21.3221 29.6729 46.9423 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.9334 29.3175 46.8019 58.8307 65.3394 74.3287 85.7829 95.1329 100.0571 124.9806 138.1147 173.0299 224.0216 253.6290 311.5190 332.3504 387.4643 414.1330 462.0856 476.3643 555.1111 577.4849 601.6877 622.2850 690.1421 731.9849 760.5618 810.8630 832.6441 846.4280 939.6688 942.1540 952.3671 985.0540 1008.5411 1040.1441 1046.4736 1048.3587 1069.4918 1076.2208 1135.8690 1167.4628 1190.9243 1200.8568 1224.0001 1238.2346 1257.3589 1291.1172 1297.8080 1309.8098 1353.3140 1357.9443 1368.7194 1382.4100 1419.6543 1431.9668 1443.5481 1452.8168 1454.0682 1456.4357 1458.9620 1468.3430 1478.2822 1637.6057 1650.4177 2954.3254 2980.6103 2992.4757 3005.8750 3008.0167 3009.7666 3011.4182 3023.9856 3061.3070 3067.2147 3083.4088 3086.5107 3099.4171 3101.6048 3118.9074 3142.2058 4.8464 3.8379 1.1546 2.7489 3.6322 1.9266 2.0261 2.5574 2.6033 5.0327 2.5823 3.6435 4.2835 5.8801 2.6390 3.1785 3.6266 2.9622 2.1230 2.7237 3.2581 4.1558 3.9083 5.1759 5.6555 1.1661 3.3125 1.3024 3.1593 2.4538 1.5825 2.5964 1.7712 1.7771 2.0747 1.6811 1.5875 2.6693 2.7836 2.5758 1.3840 2.0416 1.4893 2.1740 1.2320 1.2916 1.3168 1.0859 1.2038 1.4082 1.5273 1.3662 1.2374 1.2546 1.0875 1.0911 1.0653 1.0617 1.0552 1.0586 1.0848 1.0790 1.0939 7.8187 8.6943 1.0622 1.0380 1.0580 1.0924 1.0376 1.0594 1.0622 1.0588 1.1034 1.0951 1.1058 1.1063 1.1044 1.0950 1.1005 1.1022 0.0013 0.0019 0.0015 0.0056 0.0091 0.0063 0.0088 0.0136 0.0154 0.0463 0.0290 0.0643 0.1267 0.2229 0.1509 0.2069 0.3208 0.2993 0.2671 0.3642 0.5915 0.8166 0.8336 1.1809 1.5871 0.3681 1.1289 0.5045 1.2905 1.0358 0.8233 1.3579 0.9465 1.0160 1.2434 1.0716 1.0243 1.7285 1.8759 1.7578 1.0521 1.6395 1.2445 1.8471 1.0875 1.1668 1.2266 1.0666 1.1946 1.4235 1.6480 1.4844 1.3659 1.4127 1.2914 1.3182 1.3079 1.3204 1.3145 1.3231 1.3605 1.3706 1.4085 12.3538 13.9531 5.4624 5.4334 5.5822 5.8154 5.5317 5.6545 5.6754 5.7045 6.0926 6.0703 6.1942 6.2096 6.2510 6.2065 6.3075 6.4119 4.4806 2.1599 1.8470 1.9560 0.3592 1.2432 3.9994 0.5010 0.5374 3.0391 2.9605 1.1913 10.3786 1.5488 5.9197 3.1083 9.3703 9.2644 1.9543 8.0971 11.5708 3.3318 8.7648 2.8008 1.4339 6.7132 8.6884 2.7616 5.3631 7.3059 11.0709 23.8256 4.9552 1.6084 58.1469 11.0179 21.7806 5.2186 5.0418 2.3797 0.4479 48.7617 70.7720 143.2503 21.8637 12.2028 38.5239 5.3707 40.7653 43.2835 7.8976 9.3433 61.3774 59.3841 10.7873 22.9307 20.0384 30.5227 19.0698 19.5696 10.6284 9.4794 8.6517 105.9626 169.3585 17.0775 4.8330 21.2492 9.7410 1.3939 15.5919 15.7471 56.1640 2.9172 15.1605 6.4892 25.5027 14.1919 9.4954 14.9264 8.3783 16 8 8 8 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 0.02 -0.06 -0.06 -0.02 0.04 0.02 0.14 0.34 0.17 -0.07 -0.02 0.03 0.03 -0.03 -0.03 0.00 -0.08 -0.05 -0.01 -0.11 -0.04 0.04 0.00 -0.06 0.05 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