Gaussian 09 GINC-KIMIK2064 CBGUSER 000129688 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 218.16559999999987 0 1 AuxInfo=1/0/N:13,14,15,11,12,10,8,9,7,6,4,5,2,3,1/E:(1,2)(4,5)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1,13.1,14.1/rA:26SO1O1O1O1NC3C3C3CC3C3CCC3HHHHHHHHHHH/rB:s1;s1;;;s4s5;s1;s7;s7;s1s6;s8;s9;s8;s9;s11s12;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13164.inp" -scrdir="/scratch/" chk=000129688.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000129688 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 2 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 (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 1 1 1 1 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 2 3 7 10 6 6 10 8 9 11 13 12 14 16 17 15 18 15 19 20 21 22 23 24 25 26 1.4542 1.4547 1.7548 1.78 1.2372 1.2372 1.4929 1.3949 1.395 1.3948 1.4942 1.3949 1.494 1.0826 1.0931 1.3948 1.0869 1.3949 1.0867 1.086 1.0988 1.0942 1.0945 1.0987 1.0944 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 4 4 5 1 1 8 7 7 11 7 7 12 1 1 1 6 6 16 8 8 15 9 9 15 8 8 8 20 20 21 9 9 9 23 23 24 11 11 12 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 3 7 10 7 10 10 5 10 10 8 9 9 11 13 13 12 14 14 6 16 17 16 17 17 15 18 18 15 19 19 20 21 22 21 22 22 23 24 25 24 25 25 12 26 26 120.1515 107.2862 108.6069 108.2787 107.7396 103.5555 125.8133 117.0882 117.0983 120.006 120.0028 119.9913 120.0141 121.5173 118.4686 119.9962 121.5244 118.4794 109.1496 114.0997 109.3126 105.5904 107.9149 110.5419 119.9943 120.8764 119.129 119.9999 121.1087 118.8914 117.3279 108.7074 110.2348 103.482 110.5355 105.7135 112.1538 109.8642 111.9711 104.0205 113.8564 104.3026 120.0043 119.9925 120.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 10 10 2 2 2 3 3 3 7 7 7 4 4 4 5 5 5 1 1 9 9 1 1 8 8 7 7 13 13 7 7 7 11 11 11 7 7 14 14 7 7 7 12 12 12 8 8 18 18 9 9 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 9 9 9 9 9 9 11 11 11 11 12 12 12 12 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 8 9 8 9 8 9 6 16 17 6 16 17 6 16 17 1 16 17 1 16 17 11 13 11 13 12 14 12 14 15 18 15 18 20 21 22 20 21 22 15 19 15 19 23 24 25 23 24 25 12 26 12 26 11 26 11 26 -54.762 125.2399 174.1821 -5.8159 59.9952 -120.0029 -64.7288 53.1108 177.449 66.8884 -175.2719 -50.9338 -178.5379 -60.6983 63.6399 89.7646 -33.3042 -151.5374 -90.1008 146.8304 28.5972 -179.9985 0.0082 -0.0004 -179.9937 -179.9993 -0.0009 0.0026 -179.9989 0.0014 179.8142 179.9949 -0.1923 31.7309 148.6064 -95.9536 -148.2625 -31.387 84.0529 -0.0058 -179.9448 179.9957 0.0567 -61.6572 -176.8223 67.7735 118.3413 3.1762 -112.228 -0.0046 179.9459 -179.8207 0.1299 0.0068 -179.9437 179.9471 -0.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 156 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 26 26 26 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= 6786 NPrTT= 34277 LenC2= 6299 LenP2D= 20856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.44D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00202 0.00392 0.00592 0.00927 0.01578 0.01666 0.02099 0.02126 0.02155 0.02158 0.02168 0.02186 0.02881 0.05220 0.05492 0.06460 0.06753 0.06904 0.07255 0.07357 0.07515 0.09704 0.10166 0.10914 0.11830 0.13817 0.14841 0.15640 0.15853 0.15981 0.16000 0.16014 0.16052 0.16125 0.16400 0.17017 0.19782 0.22109 0.23449 0.23559 0.24824 0.25466 0.25747 0.26742 0.28895 0.31471 0.32529 0.33374 0.33854 0.33908 0.34101 0.34300 0.34436 0.34522 0.35150 0.35190 0.35292 0.35613 0.35868 0.36314 0.42135 0.45469 0.46093 0.46472 0.47715 0.53000 0.56701 0.75080 0.86113 0.87967 0.94075 RFO step: Lambda=-1.54492179D-07. 1 2 0.00154198 0.00000095 0.00000071 0.00000032 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 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 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 3.07213 3.07698 3.65955 3.89047 2.44846 2.43362 2.79137 2.68874 2.68777 2.68459 2.86928 2.68800 2.87123 2.07185 2.07360 2.66162 2.06947 2.66018 2.06967 2.08394 2.08228 2.08931 2.08366 2.08322 2.08425 2.06942 2.07207 1.94530 1.89748 1.94933 1.79198 1.77567 2.18819 2.04477 2.04926 2.02547 2.07117 2.18630 2.02186 2.19269 2.06860 2.01518 2.21051 2.05745 1.91431 1.84531 1.76862 1.93638 1.94412 2.04177 2.11927 2.06442 2.09947 2.12522 2.06196 2.09600 1.94368 1.91265 1.97601 1.90007 1.85200 1.87647 1.95305 1.90767 1.96600 1.89746 1.84204 1.89515 2.09846 2.09305 2.09167 -0.68281 2.43591 -3.04594 0.07279 1.33673 -1.82773 -0.13859 1.95025 -2.19499 2.07101 -2.12334 0.01460 -2.19290 -0.10406 2.03388 1.65352 -0.37866 -2.68601 -1.44342 2.80758 0.50023 3.13135 -0.00103 0.01433 -3.11804 -3.12967 0.00211 -0.01325 3.11854 -0.00637 3.14126 3.12670 -0.00886 1.07550 -3.10434 -1.00973 -2.05665 0.04669 2.14130 0.00422 -3.14095 -3.12848 0.00954 -1.06249 3.11792 1.00964 2.06909 -0.03369 -2.14197 -0.00153 -3.13889 3.13391 -0.00346 0.00267 3.14004 -3.13528 0.00209 0.00004 0.00006 -0.00015 0.00006 0.00008 0.00004 -0.00002 0.00002 0.00006 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00005 -0.00005 0.00003 -0.00001 -0.00002 0.00001 0.00003 -0.00004 0.00007 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00022 0.00023 -0.00041 0.00012 -0.00005 -0.00008 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 -0.00002 -0.00004 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00001 0.00010 -0.00049 0.00028 0.00017 -0.00045 0.00048 0.00014 -0.00001 -0.00013 0.00003 0.00001 -0.00004 0.00002 -0.00002 0.00000 0.00005 -0.00004 0.00000 0.00015 -0.00008 -0.00027 0.00004 -0.00007 0.00021 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00002 -0.00011 0.00006 -0.00009 0.00010 0.00012 -0.00006 0.00009 -0.00002 0.00008 -0.00007 -0.00015 0.00005 0.00000 -0.00003 0.00004 -0.00090 -0.00105 -0.00073 -0.00088 -0.00052 -0.00067 -0.00067 -0.00059 -0.00051 -0.00068 -0.00060 -0.00052 -0.00048 -0.00040 -0.00031 0.00075 0.00074 0.00047 0.00062 0.00060 0.00033 -0.00039 -0.00043 -0.00024 -0.00027 0.00026 0.00042 0.00010 0.00026 0.00014 0.00003 0.00018 0.00006 0.00128 0.00137 0.00127 0.00124 0.00133 0.00123 0.00013 0.00014 -0.00001 -0.00001 -0.00043 -0.00039 -0.00050 -0.00026 -0.00022 -0.00034 0.00007 -0.00004 0.00019 0.00007 -0.00022 -0.00010 -0.00022 -0.00011 -0.00006 -0.00004 -0.00052 0.00035 0.00007 0.00006 0.00000 0.00006 0.00008 -0.00004 0.00005 -0.00004 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00004 0.00000 -0.00005 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00012 0.00007 0.00002 0.00010 -0.00002 -0.00019 0.00008 0.00011 0.00000 0.00015 -0.00016 0.00010 -0.00001 -0.00009 0.00007 0.00003 -0.00010 0.00005 0.00001 -0.00003 0.00001 0.00008 -0.00013 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00011 -0.00008 0.00025 -0.00006 -0.00014 -0.00010 -0.00002 0.00004 -0.00012 -0.00001 0.00014 -0.00004 -0.00002 0.00002 0.00000 -0.00039 -0.00067 -0.00026 -0.00054 -0.00037 -0.00065 -0.00053 -0.00048 -0.00063 -0.00046 -0.00041 -0.00056 -0.00041 -0.00036 -0.00051 0.00012 0.00007 0.00015 0.00029 0.00023 0.00032 -0.00054 -0.00048 -0.00024 -0.00018 0.00078 0.00060 0.00047 0.00029 -0.00009 0.00004 -0.00014 -0.00001 0.00068 0.00062 0.00060 0.00074 0.00069 0.00066 -0.00038 -0.00019 -0.00023 -0.00004 -0.00056 -0.00057 -0.00047 -0.00074 -0.00075 -0.00065 0.00015 0.00024 0.00002 0.00011 0.00010 0.00001 -0.00010 -0.00019 0.00016 0.00019 -0.00093 0.00047 0.00003 -0.00002 -0.00002 0.00004 0.00011 -0.00005 0.00001 -0.00007 -0.00005 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00008 0.00000 -0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00008 -0.00061 0.00035 0.00019 -0.00036 0.00046 -0.00004 0.00007 -0.00003 0.00003 0.00017 -0.00020 0.00012 -0.00004 -0.00008 0.00011 -0.00001 -0.00010 0.00020 -0.00007 -0.00031 0.00006 0.00001 0.00009 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00015 0.00004 -0.00002 -0.00016 0.00007 0.00003 -0.00003 -0.00007 -0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00129 -0.00171 -0.00099 -0.00142 -0.00089 -0.00132 -0.00121 -0.00107 -0.00115 -0.00114 -0.00100 -0.00108 -0.00089 -0.00076 -0.00083 0.00087 0.00080 0.00062 0.00090 0.00084 0.00065 -0.00093 -0.00091 -0.00048 -0.00045 0.00104 0.00103 0.00057 0.00056 0.00006 0.00007 0.00003 0.00005 0.00195 0.00199 0.00187 0.00198 0.00201 0.00189 -0.00025 -0.00006 -0.00024 -0.00005 -0.00099 -0.00096 -0.00097 -0.00100 -0.00097 -0.00098 0.00022 0.00020 0.00021 0.00018 -0.00012 -0.00010 -0.00032 -0.00029 3.07229 3.07717 3.65862 3.89094 2.44848 2.43360 2.79135 2.68878 2.68789 2.68453 2.86929 2.68793 2.87118 2.07185 2.07360 2.66160 2.06947 2.66018 2.06966 2.08386 2.08229 2.08926 2.08366 2.08323 2.08424 2.06941 2.07215 1.94469 1.89783 1.94952 1.79162 1.77613 2.18815 2.04484 2.04923 2.02550 2.07133 2.18609 2.02198 2.19265 2.06851 2.01529 2.21050 2.05735 1.91451 1.84524 1.76831 1.93644 1.94413 2.04186 2.11928 2.06444 2.09945 2.12522 2.06196 2.09600 1.94368 1.91262 1.97616 1.90011 1.85199 1.87631 1.95312 1.90770 1.96596 1.89739 1.84203 1.89516 2.09844 2.09303 2.09171 -0.68409 2.43420 -3.04693 0.07136 1.33585 -1.82905 -0.13980 1.94917 -2.19614 2.06987 -2.12434 0.01353 -2.19379 -0.10482 2.03305 1.65439 -0.37786 -2.68539 -1.44252 2.80841 0.50088 3.13041 -0.00194 0.01385 -3.11850 -3.12864 0.00314 -0.01268 3.11910 -0.00631 3.14133 3.12673 -0.00881 1.07746 -3.10236 -1.00786 -2.05467 0.04870 2.14320 0.00397 -3.14100 -3.12872 0.00950 -1.06347 3.11696 1.00867 2.06810 -0.03466 -2.14295 -0.00131 -3.13870 3.13411 -0.00328 0.00255 3.13994 -3.13560 0.00180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000024 0.006978 0.001542 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.422451e-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 1 1 1 1 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 2 3 7 10 6 6 10 8 9 11 13 12 14 16 17 15 18 15 19 20 21 22 23 24 25 26 1.6257 1.6283 1.9366 2.0588 1.2957 1.2878 1.4771 1.4228 1.4223 1.4206 1.5184 1.4224 1.5194 1.0964 1.0973 1.4085 1.0951 1.4077 1.0952 1.1028 1.1019 1.1056 1.1026 1.1024 1.1029 1.0951 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 2 2 3 3 7 4 4 5 1 1 8 7 7 11 7 7 12 1 1 1 6 6 16 8 8 15 9 9 15 8 8 8 20 20 21 9 9 9 23 23 24 11 11 12 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 3 7 10 7 10 10 5 10 10 8 9 9 11 13 13 12 14 14 6 16 17 16 17 17 15 18 18 15 19 19 20 21 22 21 22 22 23 24 25 24 25 25 12 26 26 118.7209 111.4576 108.7173 111.6883 102.6728 101.7383 125.3741 117.1566 117.4139 116.0509 118.6692 125.2655 115.8442 125.6319 118.5219 115.4612 126.6531 117.8835 109.682 105.7284 101.3343 110.9463 111.3898 116.9848 121.4254 118.2826 120.291 121.7662 118.1415 120.092 111.3644 109.5865 113.2168 108.8657 106.112 107.5136 111.9013 109.3017 112.6432 108.7165 105.5412 108.5841 120.2329 119.9227 119.844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 3 10 10 2 2 2 3 3 3 7 7 7 4 4 4 5 5 5 1 1 9 9 1 1 8 8 7 7 13 13 7 7 7 11 11 11 7 7 14 14 7 7 7 12 12 12 8 8 18 18 9 9 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 9 9 9 9 9 9 11 11 11 11 12 12 12 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 8 9 8 9 8 9 6 16 17 6 16 17 6 16 17 1 16 17 1 16 17 11 13 11 13 12 14 12 14 15 18 15 18 20 21 22 20 21 22 15 19 15 19 23 24 25 23 24 25 12 26 12 26 11 26 11 -39.122 139.5676 -174.5192 4.1704 76.5891 -104.7213 -7.9407 111.7409 -125.7638 118.6599 -121.6585 0.8368 -125.6439 -5.9623 116.533 94.7399 -21.6958 -153.8971 -82.7021 160.8622 28.6609 179.413 -0.059 0.8211 -178.6508 -179.3172 0.1212 -0.759 178.6793 -0.3651 179.9808 179.1465 -0.5076 61.6218 -177.8658 -57.8533 -117.8373 2.6751 122.6876 0.2417 -179.9631 -179.2485 0.5467 -60.876 178.6436 57.8481 118.5503 -1.9302 -122.7256 -0.0876 -179.8454 179.5596 -0.1982 0.1531 179.911 -179.6382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.16559999999987 AuxInfo=1/0/N:13,14,15,11,12,10,8,9,7,6,4,5,2,3,1/E:(1,2)(4,5)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1,13.1,14.1/rA:26SO1O1O1O1NC3C3C3CC3C3CCC3HHHHHHHHHHH/rB:s1;s1;;;s4s5;s1;s7;s7;s1s6;s8;s9;s8;s9;s11s12;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.454168 0.000000 1.454667 2.521045 0.000000 3.315996 3.217331 3.997097 0.000000 3.319341 3.983982 3.223724 2.202858 0.000000 2.672129 3.114748 3.119998 1.237231 1.237152 0.000000 1.754751 2.590407 2.606988 4.756540 4.778806 4.110506 0.000000 2.733698 3.125952 3.891878 5.067005 5.529722 4.647876 1.394915 0.000000 2.733690 3.693587 2.916630 5.929616 5.552697 5.126997 1.394957 2.415993 0.000000 1.779973 2.633376 2.619584 2.332698 2.332758 1.492858 2.776981 3.255319 3.844232 0.000000 4.032334 4.445591 5.020612 6.423081 6.805223 5.974606 2.416094 1.394752 2.789882 4.532886 0.000000 4.032387 4.861573 4.308959 7.123443 6.824024 6.354579 2.416078 2.789621 1.394943 4.972817 2.416031 0.000000 3.063421 2.993747 4.474122 4.354102 5.366845 4.272911 2.521411 1.494190 3.796832 3.105091 2.482892 4.283466 0.000000 3.063467 4.128329 2.481778 6.225614 5.416202 5.294679 2.521377 3.796709 1.494010 4.285831 4.283548 2.483037 5.042701 0.000000 4.544546 5.166694 5.188103 7.334169 7.369213 6.714494 2.789795 2.415769 2.416086 5.254759 1.394817 1.394914 3.771223 3.771424 0.000000 2.431867 2.907834 3.567745 2.426951 3.119779 2.066238 3.028339 3.014262 4.264413 1.082591 4.244148 5.207015 2.445158 4.997118 5.198647 0.000000 2.376993 3.548586 2.804102 3.167567 2.451117 2.104133 2.987993 3.562314 3.756587 1.093087 4.651288 4.801779 3.707903 4.088510 5.178553 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.34101 -18.81824 -18.81762 -18.76585 -18.76246 -14.23904 -9.99320 -9.95546 -9.95210 -9.95105 -9.93523 -9.93050 -9.92834 -9.91106 -9.89310 -7.94428 -5.96395 -5.96109 -5.95952 -1.17641 -1.10393 -1.01025 -0.98179 -0.83905 -0.81180 -0.75225 -0.74949 -0.69046 -0.65431 -0.63812 -0.59910 -0.56698 -0.55779 -0.53537 -0.50324 -0.48961 -0.48403 -0.46538 -0.46123 -0.45339 -0.44168 -0.41987 -0.41170 -0.40642 -0.39383 -0.38979 -0.37255 -0.34985 -0.34266 -0.33747 -0.33209 -0.29428 -0.29343 -0.28436 -0.27276 -0.26887 -0.26028 -0.25940 -0.25475 -0.24800 -0.13544 -0.08416 -0.06419 -0.00984 0.00546 0.03053 0.03998 0.05917 0.07797 0.08497 0.09479 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5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 0.74090 1.22757 0.97497 1.00614 1.14041 0.45919 1.80042 1.80032 1.79959 0.20825 0.20730 0.20824 0.75742 0.75740 0.74313 0.52094 0.24355 0.35335 1.13255 0.85904 0.95644 1.03559 1.23662 1.15263 1.01520 0.45174 0.40009 0.30043 1.13256 0.85899 0.95900 1.03407 1.24191 0.94176 1.22314 0.45881 0.22222 0.46322 1.13269 0.85884 0.99042 0.91252 1.26884 1.05292 0.99725 0.37109 0.27863 0.29380 1.13269 0.85884 0.99048 0.91346 1.28951 0.97183 1.05683 0.38088 0.22497 0.33560 1.15956 0.83064 0.90644 0.52231 1.00339 0.97149 0.98806 0.15391 0.08869 0.22350 1.17416 0.81366 0.73368 0.61429 0.84753 0.95604 0.88778 0.05986 0.12922 0.21314 1.17436 0.81386 0.76154 0.31508 0.92378 0.91500 0.76183 -0.14552 -0.21320 0.16951 1.17438 0.81381 0.76463 0.34547 0.91986 0.92868 0.74609 -0.16939 -0.12499 0.16022 1.17417 0.81396 0.74040 0.73324 0.76951 1.01381 0.93492 0.04500 0.20206 0.13067 1.17434 0.81403 0.75247 0.54409 0.90829 0.94741 0.78589 0.03725 0.20291 0.22876 1.17435 0.81401 0.75425 0.54242 0.91673 0.93939 0.78102 0.11817 0.16248 0.23229 1.17409 0.81427 0.71904 0.74397 0.94029 0.89715 0.93858 0.24225 0.19428 0.21050 1.17413 0.81424 0.72337 0.71815 0.94979 0.86018 0.94734 0.20183 0.13616 0.25245 1.17441 0.81406 0.76130 0.51331 0.94277 0.93042 0.74175 0.14858 -0.03894 0.22250 0.50589 0.18495 0.50055 0.19003 0.51815 0.22771 0.51795 0.22262 0.50846 0.18976 0.51098 0.23528 0.51373 0.25512 0.50800 0.22912 0.51684 0.26437 0.50871 0.23629 0.51926 0.23620 -6.6801 2.5104 3.9873 8.1746 -104.2438 -92.6145 -100.1893 3.2397 3.0411 2.8257 -5.2280 6.4014 -1.1734 3.2397 3.0411 2.8257 -129.5106 24.7399 21.7714 -32.5470 6.5626 15.3044 -0.2980 -0.2794 5.4480 7.6698 -3022.8364 -1064.5465 -367.1229 -15.4801 -55.0462 -1.6499 -12.9444 40.4890 2.0482 -663.1659 -565.6480 -238.4406 30.5119 5.4754 4.1414 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 0 218.16559999999987 AuxInfo=1/0/N:13,14,15,11,12,10,8,9,7,6,4,5,2,3,1/E:(1,2)(4,5)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1,13.1,14.1/rA:26SO1O1O1O1NC3C3C3CC3C3CCC3HHHHHHHHHHH/rB:s1;s1;;;s4s5;s1;s7;s7;s1s6;s8;s9;s8;s9;s11s12;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.625700 0.000000 1.628267 2.799682 0.000000 3.617187 3.516302 4.887734 0.000000 3.483992 3.449998 4.067428 2.295465 0.000000 2.910120 3.088188 3.881453 1.295667 1.287818 0.000000 1.936552 2.948979 2.955010 4.446196 5.085467 4.160135 0.000000 2.862654 3.298994 4.216514 4.241954 5.464533 4.381312 1.422819 0.000000 2.901038 4.128956 3.233080 5.708374 6.141966 5.289270 1.422308 2.526695 0.000000 2.058750 3.004896 2.891459 2.368065 2.364752 1.477128 3.100142 3.658369 4.015806 0.000000 4.180570 4.673574 5.362073 5.432691 6.820766 5.681529 2.409324 1.420622 2.865748 4.890003 0.000000 4.204648 5.271351 4.654210 6.603845 7.356751 6.384536 2.405357 2.857970 1.422427 5.153398 2.441736 0.000000 3.198088 2.987332 4.792889 3.381879 4.934486 3.865595 2.616667 1.518356 3.940174 3.682193 2.526558 4.375031 0.000000 3.293592 4.680874 2.820455 6.474495 6.399390 5.778431 2.628999 3.948983 1.519387 4.408101 4.382951 2.520581 5.245148 0.000000 4.712470 5.498216 5.543176 6.495203 7.650987 6.554523 2.776348 2.467476 2.472498 5.518834 1.408467 1.407709 3.837320 3.835478 0.000000 2.581518 3.601255 3.571901 2.497533 3.260141 2.131164 2.879337 3.206692 3.751141 1.096378 4.251809 4.661716 3.354389 4.387166 4.875299 0.000000 2.516046 3.644559 2.681167 3.253137 2.530446 2.137350 3.700730 4.520802 4.319903 1.097301 5.694484 5.541471 4.722656 4.338268 6.127363 1.870266 0.000000 5.028658 5.292821 6.331659 5.720213 7.366504 6.188921 3.404689 2.166043 3.960853 5.591117 1.095118 3.435184 2.690063 5.477770 2.176936 4.897500 6.485755 0.000000 5.066270 6.213475 5.245248 7.602395 8.234305 7.307772 3.401009 3.953176 2.166183 5.998415 3.434055 1.095221 5.470020 2.676311 2.174210 5.521865 6.247396 4.340034 0.000000 3.129739 2.396079 4.679734 3.643106 4.870600 4.013691 2.969859 2.177494 4.312764 4.004008 3.249892 4.892446 1.102774 5.484927 4.479891 3.963899 4.996329 3.439111 5.967798 0.000000 4.293499 4.020322 5.877011 4.001859 5.819961 4.717054 3.492080 2.154369 4.680474 4.633428 2.575217 4.826684 1.101896 6.090015 3.983218 4.163295 5.695166 2.267232 5.896273 1.793354 0.000000 3.099150 2.972579 4.707337 2.314106 4.080507 2.940610 2.977411 2.202574 4.340420 2.978145 3.300094 4.939117 1.105616 5.510065 4.535109 2.650235 4.070530 3.494575 6.018822 1.764997 1.780393 0.000000 3.232893 4.404865 2.471042 6.727574 6.409550 5.952783 2.989874 4.333392 2.184979 4.707568 4.913973 3.255091 5.494296 1.102625 4.491486 4.907845 4.608461 5.989824 3.436016 5.513672 6.402785 5.810591 0.000000 4.385701 5.748940 3.871880 7.468075 7.456124 6.807981 3.496671 4.677178 2.151998 5.401207 4.819857 2.558506 6.081318 1.102392 3.966076 5.271750 5.289640 5.888309 2.240489 6.382763 6.829314 6.410648 1.791965 0.000000 3.201948 4.751921 2.503314 6.132275 5.851030 5.307377 2.983834 4.344783 2.194388 3.882465 4.940773 3.287683 5.505191 1.102937 4.526691 3.932108 3.588513 6.020682 3.475953 5.800512 6.410589 5.550760 1.756112 1.790732 0.000000 5.807524 6.555196 6.605712 7.435090 8.698873 7.571394 3.871437 3.454966 3.458378 6.551314 2.172969 2.171442 4.699363 4.691987 1.095090 5.840671 7.154476 2.507105 2.501804 5.362830 4.644283 5.425326 5.369605 4.619027 5.411769 0.000000 0.8693371 0.3931463 0.3138521 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 34277 LenC2= 6246 LenP2D= 20471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.97D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 177 177 177 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1101.25069722872 -1100.52927730543 0.721419923291 -1101.50907659737 -0.979799291941 -1101.77472165705 -0.265645059683 -1101.94267408498 -0.167952427932 -1101.95842354490 -0.015749459918 -1101.96157780486 -0.003154259957 -1101.96324884144 -0.001671036579 -1101.96393093627 -0.000682094832 -1101.96398519471 -0.000054258443 -1101.96398850862 -0.000003313906 -1101.96405572843 -0.000067219810 -1101.96405591166 -0.000000183234 -1101.96405586562 0.000000046043 -1101.96405599263 -0.000000127012 -1101.96405601250 -0.000000019863 -1101.96405601732 -0.000000004825 -1101.96405601804 -0.000000000725 -1101.96405601809 -0.000000000047 -1101.96405601807 0.000000000025 -1101.96405601806 0.000000000010 -1101.96405602 21 1.100126896218e+03 -5.001481444586e+03 1.594049405632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.62816982e+00 9.87664297e-01 1.56871169e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.057827822 0.048624307 0.070201737 0.045523272 0.087911191 -0.152129640 0.043127638 -0.165525208 0.006998926 0.026941139 0.048805265 -0.034258540 0.025458791 -0.054604996 0.024793311 -0.030461209 0.001869821 0.009827550 -0.045363566 0.009713535 0.021661512 0.013548489 0.015888154 -0.007524288 0.004006438 -0.025408948 -0.000394657 0.028070818 0.021201909 0.054334022 -0.009058324 0.002483590 0.002515784 -0.010154764 0.004201217 0.001861237 -0.008390771 0.025040380 -0.002722238 -0.023216819 -0.022587512 0.002259343 -0.008697408 0.001837156 0.003174569 -0.006801693 0.006920503 -0.004402237 -0.002016426 -0.004599664 0.001318658 0.001182517 0.006360971 -0.000849692 -0.000315144 -0.006391461 -0.000512070 0.007968327 -0.007374129 -0.003691013 -0.003029377 0.004710832 0.001320687 0.004857995 0.004742262 0.006175306 0.010203848 -0.002580113 0.001499340 -0.008834150 0.000027789 0.002010722 0.009387763 -0.002510038 -0.004874411 -0.006109561 0.001243188 0.001406083 0.165525208 0.034585867 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1102.06247816812 -1102.06249487209 -0.000016703968 -1102.06249317330 0.000001698791 -1102.06249488853 -0.000001715228 -1102.06249506169 -0.000000173165 -1102.06249508435 -0.000000022658 -1102.06249509306 -0.000000008708 -1102.06249509475 -0.000000001697 -1102.06249509494 -0.000000000182 -1102.06249509494 0.000000000000 -1102.06249509 10 1.097831904774e+03 -4.890558507809e+03 1.540532212583e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.312447 -18.819302 -18.818281 -18.787366 -18.785604 -14.227969 -10.005444 -9.982957 -9.967026 -9.965175 -9.942669 -9.939160 -9.938873 -9.911607 -9.906198 -7.904165 -5.924142 -5.922262 -5.921102 -1.126579 -0.990209 -0.972487 -0.900025 -0.826186 -0.780186 -0.746669 -0.733254 -0.679102 -0.642450 -0.640492 -0.583409 -0.559552 -0.558902 -0.506526 -0.495541 -0.486325 -0.474281 -0.461120 -0.447042 -0.428339 -0.428099 -0.414613 -0.409731 -0.398571 -0.391036 -0.383604 -0.376382 -0.354182 -0.346439 -0.341488 -0.336817 -0.284137 -0.276525 -0.270415 -0.267725 -0.261657 -0.255483 -0.255012 -0.253362 -0.247493 -0.161592 -0.100613 -0.088565 -0.070503 -0.052738 -0.028753 -0.023941 0.047820 0.060857 0.076616 0.086098 0.088575 0.100438 0.111878 0.115316 0.120253 0.123123 0.129498 0.144177 0.152042 0.161550 0.166854 0.172193 0.213935 0.217553 0.221363 0.225322 0.231229 0.240495 0.248839 0.268753 0.276955 0.281884 0.288362 0.295394 0.312862 0.319833 0.339617 0.346274 0.349736 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2.990425 2.920758 3.048971 2.954795 3.001915 2.863706 2.748533 2.675600 3.049171 2.703717 2.985400 2.746309 3.140561 3.133389 2.847660 2.831937 3.080554 3.078565 3.795076 3.393382 4.794446 4.842033 5.278883 13.851808 13.840268 13.874166 29.739470 57.410935 57.398852 57.410028 57.410315 57.403176 57.394324 57.388548 57.392976 57.384794 80.074341 105.856673 105.851488 105.852342 105.840801 495.392328 1.097831904774D+03 PT5563.300S Wed Jul 5 07:24:28 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O O O N C C C C C C C C C H H H H H H H H H H H 1.050913 -0.540331 -0.535684 -0.156977 -0.155081 0.152004 -0.429368 0.523757 0.441242 -0.557752 -0.395425 -0.435098 -0.874421 -0.777652 -0.210164 0.309167 0.309422 0.254138 0.259430 0.301778 0.253746 0.231150 0.262886 0.218791 0.254992 0.244535 0.00000 -14.22797 -10.00544 -9.98296 -9.96703 -9.96517 -9.94267 -9.93916 -9.93887 -9.91161 -9.90620 -7.90416 -5.92414 -5.92226 -5.92110 -1.12658 -0.99021 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6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 0.74106 1.22733 0.97832 1.00501 1.13523 0.63644 1.79770 1.79628 1.79652 0.20977 0.20828 0.20976 0.70117 0.69983 0.68713 0.55070 0.28315 0.45425 1.13289 0.85887 0.98265 1.02262 1.18523 1.08499 0.98272 0.46889 0.40650 0.36310 1.13286 0.85888 0.98088 1.01796 1.23249 0.81349 1.21556 0.48998 0.26825 0.49713 1.13278 0.85882 0.99246 0.93571 1.31442 0.89679 1.06752 0.43934 0.19154 0.37726 1.13281 0.85878 0.99663 0.93364 0.97945 1.29138 1.00128 0.24244 0.40613 0.33007 1.15969 0.83066 0.90978 0.54882 0.97092 0.96217 0.97755 0.10570 0.06807 0.27968 1.17448 0.81365 0.73677 0.72646 0.74885 0.92919 0.86615 0.09985 0.05817 0.23413 1.17444 0.81392 0.76184 0.37765 0.91091 0.89761 0.75496 -0.10370 -0.24926 0.17429 1.17445 0.81391 0.76240 0.39066 0.89203 0.91642 0.75295 -0.19248 -0.12365 0.15416 1.17448 0.81402 0.74813 0.73845 0.82609 0.91982 0.83403 0.12593 0.18946 0.15419 1.17440 0.81405 0.75516 0.55617 0.88958 0.94327 0.77734 0.06617 0.20735 0.23210 1.17440 0.81405 0.75517 0.55299 0.89772 0.93246 0.78023 0.11203 0.15266 0.23950 1.17414 0.81426 0.71813 0.75684 0.92167 0.87542 0.95133 0.19175 0.17158 0.24107 1.17417 0.81431 0.72366 0.72471 0.94934 0.84283 0.94589 0.22065 0.13075 0.24514 1.17443 0.81410 0.76027 0.51476 0.93302 0.91959 0.74863 0.13775 -0.01775 0.22092 0.50265 0.19786 0.49925 0.17333 0.51418 0.23563 0.51437 0.23724 0.50003 0.21124 0.51175 0.26220 0.50365 0.22262 0.50257 0.22434 0.51246 0.26910 0.50506 0.24884 0.51399 0.24553 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 S O O O O N C C C C C C C C C H H H H H H H H H H H 0.882093 -0.488455 -0.507475 -0.206647 -0.172595 0.186955 -0.387698 0.487355 0.459167 -0.524601 -0.415593 -0.411207 -0.816200 -0.771449 -0.205743 0.299491 0.327423 0.250189 0.248389 0.288728 0.226050 0.273722 0.273090 0.218432 0.246092 0.240488 0.00000 -2.75118833e+00 -1.21189644e-01 1.59930897e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9928 -0.3080 4.0650 8.0944 -102.4010 -96.2472 -99.8369 -4.2931 4.5938 -4.2211 -2.9060 3.2478 -0.3419 -4.2931 4.5938 -4.2211 -122.8263 -9.7020 23.5220 -41.6243 -24.1694 26.2582 2.3059 -9.9203 5.9656 -8.8265 -2978.5206 -1280.2992 -437.0211 -182.7093 -41.5876 -133.4213 -76.0270 43.6439 -43.0599 -693.5397 -567.0133 -293.8155 -31.4189 -4.1693 -38.2608 0 -1102.0624951 9.417E-9 4.377E-5 -2.1605049,2.4146622,-0.2541573,-3.1918354,3.4154137,-3.1382877 C01 [X(C9H11N1O4S1)] -2.7511883 -0.1211896 1.599309 @ -0.000190941 0.000052404 0.000047828 -0.000018799 0.000009722 -0.000047096 0.000020049 -0.000057838 0.000001096 -0.000003342 0.000086934 -0.000001896 0.000023715 -0.000017052 -0.000028539 -0.000028346 -0.000078295 0.000056048 0.000230815 -0.000025678 -0.000071512 -0.000055490 -0.000000640 0.000010981 -0.000053002 0.000000050 0.000022007 0.000074012 0.000053767 -0.000016277 0.000009240 0.000002862 -0.000013431 0.000017213 -0.000019618 -0.000015322 0.000010459 -0.000024322 -0.000024240 -0.000020454 0.000002430 -0.000031301 0.000000953 0.000006005 0.000010729 -0.000009811 0.000000591 -0.000005577 -0.000004215 -0.000003032 0.000013664 0.000000479 -0.000000113 -0.000003175 0.000003384 0.000001043 0.000012376 -0.000006768 0.000007259 0.000025484 0.000003759 0.000001072 0.000009722 -0.000004985 0.000006088 -0.000019435 -0.000006897 -0.000007318 0.000027198 0.000000098 -0.000002263 0.000020227 0.000006797 0.000003924 0.000028468 0.000002079 0.000002018 -0.000008028 218.16559999999987 AuxInfo=1/0/N:13,14,15,11,12,10,8,9,7,6,4,5,2,3,1/E:(1,2)(4,5)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1,13.1,14.1/rA:26SO1O1O1O1NC3C3C3CC3C3CCC3HHHHHHHHHHH/rB:s1;s1;;;s4s5;s1;s7;s7;s1s6;s8;s9;s8;s9;s11s12;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000129688 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H11NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.16559999999987 0 1 AuxInfo=1/0/N:13,14,15,11,12,10,8,9,7,6,4,5,2,3,1/E:(1,2)(4,5)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1,13.1,14.1/rA:26SO1O1O1O1NC3C3C3CC3C3CCC3HHHHHHHHHHH/rB:s1;s1;;;s4s5;s1;s7;s7;s1s6;s8;s9;s8;s9;s11s12;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25127.inp" -scrdir="/scratch/" chk=000129688-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 000129688 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 2 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 (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| 0.000324 0.000067 0.060152 0.018978 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.850445e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1150.1319107111 180 416 180 60 60 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 26 26 26 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 0 218.16559999999987 AuxInfo=1/0/N:13,14,15,11,12,10,8,9,7,6,4,5,2,3,1/E:(1,2)(4,5)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1,13.1,14.1/rA:26SO1O1O1O1NC3C3C3CC3C3CCC3HHHHHHHHHHH/rB:s1;s1;;;s4s5;s1;s7;s7;s1s6;s8;s9;s8;s9;s11s12;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.625701 0.000000 1.628266 2.799682 0.000000 3.617188 3.516302 4.887734 0.000000 3.483992 3.449998 4.067427 2.295465 0.000000 2.910120 3.088188 3.881452 1.295668 1.287817 0.000000 1.936552 2.948979 2.955010 4.446196 5.085467 4.160135 0.000000 2.862654 3.298995 4.216514 4.241954 5.464533 4.381312 1.422819 0.000000 2.901038 4.128957 3.233081 5.708374 6.141966 5.289270 1.422308 2.526695 0.000000 2.058750 3.004895 2.891458 2.368065 2.364752 1.477128 3.100142 3.658370 4.015806 0.000000 4.180570 4.673575 5.362074 5.432691 6.820766 5.681529 2.409324 1.420621 2.865749 4.890003 0.000000 4.204648 5.271351 4.654210 6.603844 7.356751 6.384537 2.405357 2.857970 1.422427 5.153398 2.441736 0.000000 3.198088 2.987332 4.792889 3.381879 4.934485 3.865596 2.616667 1.518356 3.940175 3.682194 2.526558 4.375031 0.000000 3.293591 4.680874 2.820455 6.474495 6.399390 5.778431 2.628999 3.948983 1.519387 4.408101 4.382951 2.520582 5.245149 0.000000 4.712469 5.498216 5.543176 6.495202 7.650986 6.554523 2.776348 2.467475 2.472497 5.518834 1.408467 1.407708 3.837320 3.835477 0.000000 2.581518 3.601256 3.571901 2.497533 3.260141 2.131165 2.879337 3.206693 3.751141 1.096378 4.251810 4.661717 3.354390 4.387166 4.875298 0.000000 2.516046 3.644559 2.681166 3.253137 2.530446 2.137350 3.700730 4.520802 4.319903 1.097301 5.694485 5.541471 4.722656 4.338268 6.127363 1.870267 0.000000 5.028658 5.292822 6.331659 5.720213 7.366503 6.188921 3.404688 2.166043 3.960853 5.591118 1.095117 3.435184 2.690063 5.477770 2.176936 4.897500 6.485755 0.000000 5.066269 6.213476 5.245249 7.602395 8.234305 7.307772 3.401010 3.953176 2.166183 5.998415 3.434055 1.095221 5.470020 2.676311 2.174210 5.521866 6.247396 4.340034 0.000000 3.129740 2.396079 4.679734 3.643106 4.870600 4.013692 2.969859 2.177494 4.312765 4.004009 3.249892 4.892446 1.102774 5.484927 4.479891 3.963899 4.996330 3.439111 5.967798 0.000000 4.293499 4.020322 5.877011 4.001859 5.819960 4.717054 3.492080 2.154369 4.680474 4.633429 2.575217 4.826684 1.101895 6.090015 3.983218 4.163296 5.695166 2.267233 5.896274 1.793354 0.000000 3.099151 2.972579 4.707337 2.314105 4.080507 2.940611 2.977411 2.202575 4.340421 2.978145 3.300094 4.939117 1.105617 5.510065 4.535109 2.650235 4.070530 3.494576 6.018822 1.764998 1.780393 0.000000 3.232892 4.404864 2.471042 6.727573 6.409550 5.952782 2.989875 4.333392 2.184979 4.707568 4.913973 3.255092 5.494296 1.102625 4.491486 4.907845 4.608461 5.989824 3.436017 5.513672 6.402785 5.810591 0.000000 4.385701 5.748940 3.871880 7.468075 7.456124 6.807981 3.496671 4.677178 2.151998 5.401207 4.819857 2.558506 6.081318 1.102392 3.966075 5.271750 5.289640 5.888309 2.240488 6.382763 6.829314 6.410648 1.791965 0.000000 3.201948 4.751921 2.503314 6.132275 5.851030 5.307377 2.983835 4.344783 2.194388 3.882465 4.940774 3.287683 5.505192 1.102938 4.526691 3.932108 3.588512 6.020682 3.475953 5.800513 6.410589 5.550760 1.756112 1.790733 0.000000 5.807523 6.555196 6.605712 7.435090 8.698873 7.571394 3.871437 3.454966 3.458378 6.551314 2.172969 2.171441 4.699363 4.691986 1.095091 5.840671 7.154476 2.507105 2.501804 5.362830 4.644284 5.425327 5.369605 4.619026 5.411769 0.000000 C9H11NO4S 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 0 218.16559999999987 AuxInfo=1/0/N:13,14,15,11,12,10,8,9,7,6,4,5,2,3,1/E:(1,2)(4,5)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1,13.1,14.1/rA:26SO1O1O1O1NC3C3C3CC3C3CCC3HHHHHHHHHHH/rB:s1;s1;;;s4s5;s1;s7;s7;s1s6;s8;s9;s8;s9;s11s12;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8693371 0.3931463 0.3138521 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= 6786 NPrTT= 34277 LenC2= 6246 LenP2D= 20471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.97D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1101.29308736235 -1101.25472218148 0.038365180875 -1094.02736358695 7.227358594530 -1101.36155339059 -7.334189803643 -1101.91436561068 -0.552812220086 -1101.36270673956 0.551658871116 -1102.00269900622 -0.639992266659 -1102.05481871922 -0.052119713005 -1102.05937298419 -0.004554264961 -1102.06197101373 -0.002598029546 -1102.06238647566 -0.000415461931 -1102.06247874069 -0.000092265024 -1102.06248611419 -0.000007373502 -1102.06248544112 0.000000673070 -1102.06246648272 0.000018958395 -1102.06248622665 -0.000019743922 -1102.06248679404 -0.000000567396 -1102.06248714499 -0.000000350944 -1102.06248721204 -0.000000067054 -1102.06248722409 -0.000000012050 -1102.06248722563 -0.000000001537 -1102.06248722579 -0.000000000161 -1102.06248722580 -0.000000000007 -1102.06248722579 0.000000000010 -1102.06248723 24 1.097831814651e+03 -4.890558437873e+03 1.540532225285e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 402653184 MDV= 269844732 LenX= 269844732 LenY= 269811891 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662812. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.89D-15 1.23D-09 XBig12= 5.40D+02 1.10D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.89D-15 1.23D-09 XBig12= 5.83D+02 4.96D+00. 78 vectors produced by pass 2 Test12= 8.89D-15 1.23D-09 XBig12= 1.73D+00 1.99D-01. 78 vectors produced by pass 3 Test12= 8.89D-15 1.23D-09 XBig12= 1.10D-03 3.30D-03. 64 vectors produced by pass 4 Test12= 8.89D-15 1.23D-09 XBig12= 2.07D-07 3.42D-05. 9 vectors produced by pass 5 Test12= 8.89D-15 1.23D-09 XBig12= 1.32D-11 2.91D-07. 3 vectors produced by pass 6 Test12= 8.89D-15 1.23D-09 XBig12= 3.72D-15 8.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 388 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.234 1.598 162.646 8.063 -2.919 94.034 379.981 3.776 436.038 32.807 -1.144 216.845 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1354.200S Wed Jul 5 07:30:26 2017 -88.31245 -18.81930 -18.81827 -18.78737 -18.78560 -14.22797 -10.00545 -9.98296 -9.96703 -9.96518 -9.94267 -9.93916 -9.93888 -9.91161 -9.90619 -7.90416 -5.92414 -5.92226 -5.92110 -1.12658 -0.99021 -0.97248 -0.90002 -0.82619 -0.78019 -0.74667 -0.73325 -0.67910 -0.64245 -0.64049 -0.58341 -0.55955 -0.55890 -0.50653 -0.49554 -0.48633 -0.47428 -0.46112 -0.44704 -0.42834 -0.42810 -0.41461 -0.40973 -0.39858 -0.39104 -0.38361 -0.37639 -0.35418 -0.34644 -0.34149 -0.33682 -0.28413 -0.27652 -0.27041 -0.26772 -0.26166 -0.25548 -0.25501 -0.25336 -0.24749 -0.16159 -0.10061 -0.08856 -0.07050 -0.05274 -0.02877 -0.02394 0.04782 0.06085 0.07661 0.08609 0.08857 0.10044 0.11188 0.11531 0.12025 0.12312 0.12950 0.14418 0.15203 0.16154 0.16685 0.17217 0.21393 0.21755 0.22135 0.22533 0.23122 0.24049 0.24883 0.26873 0.27691 0.28188 0.28835 0.29538 0.31286 0.31980 0.33960 0.34626 0.34974 0.35562 0.36372 0.37422 0.37685 0.37809 0.41131 0.41848 0.42504 0.43650 0.44398 0.46685 0.48227 0.49737 0.50729 0.51706 0.55258 0.57936 0.58233 0.59047 0.59420 0.61414 0.63129 0.63708 0.66834 0.68743 0.69453 0.69905 0.71647 0.74233 0.76056 0.78389 0.79003 0.80672 0.82482 0.83173 0.86321 0.87937 0.89690 0.92066 0.92619 0.94388 0.98460 1.00500 1.02725 1.07367 1.08298 1.09265 1.09821 1.12385 1.15338 1.17594 1.19186 1.23123 1.26193 1.26965 1.31780 1.40959 1.42489 1.51867 1.58521 1.67370 5.06220 5.11469 5.14641 7.37181 22.25701 22.46010 22.51444 22.55762 22.60736 22.63190 22.65104 22.65973 22.76039 31.20895 41.39628 41.42572 41.43534 41.50875 191.61064 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 S O O O O N C C C C C C C C C H H H H H H H H H H H 0.881966 -0.488380 -0.507500 -0.206663 -0.172588 0.187001 -0.387319 0.487263 0.458807 -0.524722 -0.415546 -0.411104 -0.816173 -0.771489 -0.205762 0.299521 0.327477 0.250187 0.248369 0.288712 0.226048 0.273715 0.273119 0.218449 0.246105 0.240505 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 S O O O O N C C C C C C C C C 0.881966 -0.488380 -0.507500 -0.206663 -0.172588 0.187001 -0.387319 0.487263 0.458807 0.102276 -0.165359 -0.162735 -0.027699 -0.033816 0.034742 0.00000 -2.73451806e+00 -4.76184433e-01 -1.56125133e+00 1.96234077e+02 1.59809393e+00 1.62645738e+02 8.06260024e+00 -2.91887444e+00 9.40343233e+01 -9.4500 -0.0013 0.0012 0.0013 2.0289 9.1463 23.5194 31.1102 55.4255 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4789 31.0780 55.3848 79.4509 113.3522 134.4800 162.0507 174.7311 188.3798 204.8506 218.9760 228.6195 257.6434 284.9612 313.0178 332.5032 411.8401 431.3022 445.0717 467.5081 517.4862 519.9551 526.1418 542.5634 617.9150 688.7978 713.8062 740.3147 789.1138 801.1183 867.0781 882.6156 901.0083 910.5947 941.9105 959.1677 993.2283 1005.2351 1044.8047 1051.1313 1051.6285 1098.8172 1115.7555 1143.2834 1180.3720 1222.4089 1257.4723 1259.8735 1345.6347 1384.2828 1387.3273 1396.9192 1409.8924 1418.8972 1453.3711 1460.5987 1466.4522 1470.3925 1491.2604 1569.1345 1595.0282 2992.3286 3004.5793 3074.4262 3085.6316 3090.9978 3103.3839 3105.4173 3135.4355 3147.0771 3166.4857 3210.3284 7.8593 6.1674 5.2616 5.9674 9.2542 4.6332 1.3527 1.1764 5.7681 3.3949 2.8747 4.6560 5.2745 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