Gaussian 09 GINC-KIMIK2121 CBGUSER 000116444 EM64L-G09RevD.01 28-Aug-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 338.1698609999999 0 1 AuxInfo=1/0/N:16,17,15,11,12,10,14,13,9,2,1,7,8,6,5,4,3/E:(1,2)(4,5)(7,8)(10,11)(12,13)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,14.4,15.1/rA:28ClClSSS1P4OOC3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s3s5;s6;s6;s4;s3s4;s9;s9;s1s12;s2s11;s13s14;s7;s8;s10;s10;s11;s12;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16769.inp" -scrdir="/scratch/" chk=000116444.chk nprocshared=8 mem=21GB #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 000116444 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 35 35 32 32 32 31 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 31.9720718 30.9737634 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 3 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 4 4 5 6 6 7 8 9 9 10 10 11 11 12 12 13 14 15 16 16 16 17 17 17 13 14 6 10 9 10 6 7 8 16 17 11 12 18 19 14 20 13 21 15 15 22 23 24 25 26 27 28 1.7212 1.7212 2.1267 1.8115 1.7885 1.8193 1.9619 1.6352 1.6352 1.4179 1.4179 1.392 1.392 1.0931 1.0935 1.3948 1.0877 1.395 1.088 1.3948 1.395 1.088 1.0928 1.0929 1.0926 1.0928 1.0928 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 3 3 3 5 5 7 6 6 4 4 11 3 3 3 4 4 18 9 9 14 9 9 13 1 1 12 2 2 11 13 13 14 7 7 7 23 23 24 8 8 8 26 26 27 3 4 6 6 6 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 10 10 5 7 8 7 8 8 16 17 11 12 12 4 18 19 18 19 19 14 20 20 13 21 21 12 15 15 11 15 15 14 22 22 23 24 25 24 25 25 26 27 28 27 28 28 105.2025 100.9164 118.6478 106.9117 106.8516 112.0069 112.3228 97.9653 120.3399 120.3476 119.7803 119.8024 120.4172 112.2335 108.1086 108.7195 110.0667 109.0099 108.6286 119.7915 120.6833 119.5228 119.7883 120.3914 119.8203 120.0184 119.9795 120.002 120.0134 119.9847 120.0019 119.9991 120.0058 119.9951 109.6871 108.5222 111.1004 108.7962 109.864 108.8226 108.5325 109.6398 111.1366 108.828 108.8239 109.8328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 6 10 10 9 9 9 3 5 8 3 5 7 6 6 6 6 6 6 4 4 12 12 4 4 11 11 9 9 20 20 9 9 21 21 1 1 12 12 2 2 11 11 3 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 10 10 10 9 9 10 10 10 7 7 7 8 8 8 16 16 16 17 17 17 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 5 7 8 4 18 19 11 12 3 18 19 16 16 16 17 17 17 23 24 25 26 27 28 14 20 14 20 13 21 13 21 2 15 2 15 1 15 1 15 14 22 14 22 13 22 13 22 172.2418 -59.9957 44.0934 -175.885 62.5365 -55.2167 59.9982 -120.0319 176.3899 -63.1586 55.8895 -69.5992 61.9574 -179.9943 69.5628 -62.1875 -179.9931 -81.5646 159.6995 40.0958 -159.1258 82.1211 -39.492 179.9666 0.5394 -0.0031 -179.4303 -179.9669 0.0463 0.0028 -179.9841 -179.9795 0.0067 -0.5456 179.4407 -179.982 -0.0061 0.0049 179.9808 179.9857 -0.0204 0.0098 -179.9963 179.9761 -0.0178 -0.0101 179.996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 168 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 28 28 28 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= 11026 NPrTT= 51105 LenC2= 8591 LenP2D= 24741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.50D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00277 0.00716 0.01213 0.01419 0.01877 0.02073 0.02135 0.02156 0.02169 0.02190 0.02207 0.02283 0.02388 0.02529 0.02618 0.03125 0.07241 0.08631 0.10132 0.10285 0.10571 0.10868 0.10890 0.11415 0.11929 0.12408 0.14127 0.14876 0.15820 0.15941 0.15999 0.16013 0.16084 0.16104 0.16286 0.16513 0.16955 0.19256 0.20197 0.20701 0.22777 0.23071 0.23537 0.23714 0.24838 0.24944 0.25050 0.25184 0.25595 0.26773 0.27829 0.28259 0.32106 0.33463 0.33734 0.34453 0.34490 0.34501 0.34512 0.34522 0.34587 0.34807 0.35017 0.35088 0.35524 0.36274 0.38517 0.42328 0.42549 0.42986 0.43222 0.43645 0.44728 0.46488 0.46723 0.47102 0.49894 RFO step: Lambda=-7.00973331D-08. 1 2 3 0.00135092 0.00000112 0.00000000 0.00000056 0.00000003 0.00000003 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 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 3.43810 3.43886 4.37285 3.58391 3.49138 3.56011 3.89049 3.27051 3.27960 2.80030 2.79804 2.67378 2.67551 2.08093 2.07852 2.66264 2.06475 2.66173 2.06477 2.66372 2.66213 2.06435 2.08850 2.07770 2.08742 2.07796 2.08701 2.08932 1.70711 1.74659 1.98924 1.82703 1.78675 2.09290 2.08789 1.62263 2.05260 2.04506 2.07000 2.09777 2.11460 2.03485 1.89295 1.84663 1.85290 1.90776 1.92886 2.06425 2.10588 2.11306 2.06213 2.10927 2.11178 2.07599 2.06683 2.14029 2.07543 2.06926 2.13849 2.04649 2.11799 2.11870 1.93344 1.81880 1.92256 1.92785 1.93689 1.92106 1.81945 1.93165 1.93516 1.92826 1.92587 1.92146 -3.11266 -0.79311 0.89023 1.61605 -0.47286 -2.54255 1.88620 -1.29848 1.31856 -2.85436 -0.77358 -1.38971 0.86955 3.08505 1.52832 -0.69015 -2.90944 -0.88103 -2.95442 1.26868 3.06817 0.99481 -1.14274 3.09804 -0.04339 -0.00003 -3.14146 -3.11016 0.03025 -0.01277 3.12763 -3.13688 0.00954 0.00454 -3.13222 -3.13804 0.01713 0.00474 -3.12327 -3.13623 0.00176 -0.00815 3.12984 3.14082 0.00283 -0.00559 3.13961 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00006 -0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00007 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00008 0.00000 0.00000 -0.00005 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00003 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00012 0.00013 0.00007 0.00004 -0.00003 0.00009 0.00008 0.00003 0.00005 -0.00001 0.00001 -0.00001 -0.00005 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00016 0.00001 -0.00004 0.00009 -0.00009 0.00001 0.00004 -0.00015 -0.00012 -0.00003 0.00001 0.00001 -0.00008 -0.00006 0.00014 -0.00014 0.00007 0.00008 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00002 -0.00001 -0.00007 -0.00005 0.00010 0.00008 -0.00001 -0.00006 -0.00004 0.00002 0.00006 -0.00001 -0.00003 0.00000 0.00094 0.00079 0.00085 0.00051 0.00079 0.00065 -0.00034 -0.00058 0.00020 -0.00003 0.00002 0.00010 0.00000 0.00000 -0.00023 -0.00032 -0.00025 -0.00122 -0.00126 -0.00121 0.00054 0.00056 0.00051 -0.00019 -0.00023 0.00005 0.00000 0.00016 0.00003 -0.00008 -0.00021 0.00012 0.00000 0.00016 0.00005 0.00000 0.00006 0.00013 0.00019 0.00005 0.00007 -0.00001 0.00001 -0.00014 -0.00015 -0.00002 -0.00004 -0.00010 -0.00006 0.00003 -0.00016 -0.00006 0.00003 -0.00006 -0.00003 0.00006 -0.00005 -0.00003 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00010 0.00029 0.00011 -0.00014 0.00005 -0.00003 0.00004 -0.00008 -0.00005 -0.00003 0.00000 -0.00003 0.00002 0.00030 0.00005 -0.00002 -0.00022 -0.00009 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00000 0.00002 -0.00002 0.00005 -0.00003 -0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00009 0.00004 -0.00013 0.00001 -0.00002 -0.00006 -0.00001 0.00003 0.00003 0.00003 -0.00006 -0.00013 -0.00023 0.00088 0.00093 0.00094 0.00111 0.00087 -0.00120 -0.00111 -0.00130 -0.00001 0.00000 -0.00002 0.00000 -0.00023 -0.00016 -0.00068 -0.00072 -0.00077 0.00040 0.00041 0.00042 -0.00016 -0.00011 0.00009 0.00014 0.00014 -0.00007 -0.00011 -0.00032 -0.00001 0.00000 -0.00006 -0.00005 0.00012 0.00004 0.00033 0.00026 -0.00003 0.00000 0.00004 0.00007 -0.00005 -0.00009 -0.00006 -0.00010 -0.00012 -0.00007 0.00015 -0.00003 0.00001 0.00008 -0.00008 0.00007 0.00013 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00011 0.00045 0.00012 -0.00018 0.00013 -0.00012 0.00005 -0.00003 -0.00019 -0.00015 -0.00003 -0.00002 0.00003 0.00022 -0.00001 0.00012 -0.00036 -0.00002 0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00001 0.00002 -0.00003 0.00007 -0.00003 -0.00004 0.00006 -0.00003 -0.00003 -0.00005 -0.00007 0.00020 0.00012 -0.00015 -0.00004 -0.00006 -0.00004 0.00005 0.00002 -0.00001 0.00003 0.00088 0.00066 0.00062 0.00139 0.00172 0.00159 0.00077 0.00029 -0.00100 -0.00115 -0.00129 0.00009 -0.00001 -0.00002 -0.00024 -0.00055 -0.00041 -0.00190 -0.00198 -0.00199 0.00094 0.00097 0.00093 -0.00034 -0.00034 0.00014 0.00014 0.00030 -0.00004 -0.00019 -0.00053 0.00010 0.00000 0.00010 0.00000 0.00012 0.00010 0.00046 0.00044 0.00002 0.00007 0.00003 0.00008 -0.00019 -0.00024 -0.00009 -0.00014 3.43797 3.43880 4.37299 3.58387 3.49139 3.56019 3.89041 3.27057 3.27973 2.80028 2.79806 2.67378 2.67549 2.08094 2.07848 2.66264 2.06475 2.66172 2.06478 2.66372 2.66211 2.06435 2.08848 2.07767 2.08744 2.07795 2.08700 2.08931 1.70722 1.74703 1.98936 1.82685 1.78688 2.09278 2.08794 1.62260 2.05241 2.04490 2.06997 2.09775 2.11462 2.03507 1.89294 1.84675 1.85254 1.90773 1.92892 2.06425 2.10589 2.11305 2.06212 2.10931 2.11175 2.07600 2.06685 2.14025 2.07550 2.06923 2.13845 2.04655 2.11796 2.11867 1.93339 1.81873 1.92276 1.92797 1.93675 1.92102 1.81939 1.93161 1.93521 1.92828 1.92586 1.92149 -3.11178 -0.79245 0.89085 1.61743 -0.47114 -2.54096 1.88697 -1.29819 1.31756 -2.85550 -0.77487 -1.38962 0.86955 3.08503 1.52808 -0.69070 -2.90985 -0.88293 -2.95640 1.26669 3.06911 0.99578 -1.14181 3.09769 -0.04373 0.00011 -3.14132 -3.10986 0.03021 -0.01296 3.12710 -3.13678 0.00954 0.00465 -3.13222 -3.13793 0.01723 0.00520 -3.12283 -3.13621 0.00183 -0.00811 3.12993 3.14063 0.00259 -0.00567 3.13947 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000016 0.004832 0.001351 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.352471e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 4 4 5 6 6 7 8 9 9 10 10 11 11 12 12 13 14 15 16 16 16 17 17 17 13 14 6 10 9 10 6 7 8 16 17 11 12 18 19 14 20 13 21 15 15 22 23 24 25 26 27 28 1.8194 1.8198 2.314 1.8965 1.8476 1.8839 2.0588 1.7307 1.7355 1.4819 1.4807 1.4149 1.4158 1.1012 1.0999 1.409 1.0926 1.4085 1.0926 1.4096 1.4087 1.0924 1.1052 1.0995 1.1046 1.0996 1.1044 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 9 3 3 3 5 5 7 6 6 4 4 11 3 3 3 4 4 18 9 9 14 9 9 13 1 1 12 2 2 11 13 13 14 7 7 7 23 23 24 8 8 8 26 26 27 3 4 6 6 6 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 10 10 5 7 8 7 8 8 16 17 11 12 12 4 18 19 18 19 19 14 20 20 13 21 21 12 15 15 11 15 15 14 22 22 23 24 25 24 25 25 26 27 28 27 28 28 97.8101 100.072 113.9751 104.6809 102.3731 119.9143 119.6273 92.9699 117.6054 117.1731 118.6022 120.1931 121.1576 116.5884 108.458 105.8041 106.1633 109.3065 110.5154 118.2727 120.6578 121.0695 118.1511 120.8525 120.9963 118.9454 118.4209 122.6293 118.9134 118.5596 122.5264 117.2553 121.352 121.3924 110.778 104.2093 110.1546 110.4577 110.9757 110.0689 104.2466 110.6754 110.8763 110.4811 110.3441 110.0917 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 10 6 6 6 10 10 9 9 9 3 5 8 3 5 7 6 6 6 6 6 6 4 4 12 12 4 4 11 11 9 9 20 20 9 9 21 21 1 1 12 12 2 2 11 3 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 6 10 10 10 9 9 10 10 10 7 7 7 8 8 8 16 16 16 17 17 17 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 5 7 8 4 18 19 11 12 3 18 19 16 16 16 17 17 17 23 24 25 26 27 28 14 20 14 20 13 21 13 21 2 15 2 15 1 15 1 15 14 22 14 22 13 22 13 -178.3422 -45.442 51.0063 92.5927 -27.0928 -145.6775 108.0714 -74.3973 75.5478 -163.5425 -44.3229 -79.6246 49.8218 176.7603 87.5663 -39.5424 -166.6985 -50.479 -169.2756 72.6898 175.7931 56.9986 -65.474 177.5046 -2.486 -0.002 -179.9926 -178.199 1.7329 -0.7318 179.2002 -179.7302 0.5464 0.2603 -179.463 -179.7967 0.9814 0.2715 -178.9505 -179.6926 0.1009 -0.4668 179.3268 179.9557 0.1622 -0.32 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 338.1698609999999 AuxInfo=1/0/N:16,17,15,11,12,10,14,13,9,2,1,7,8,6,5,4,3/E:(1,2)(4,5)(7,8)(10,11)(12,13)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,14.4,15.1/rA:28ClClSSS1P4OOC3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s3s5;s6;s6;s4;s3s4;s9;s9;s1s12;s2s11;s13s14;s7;s8;s10;s10;s11;s12;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.396657 0.000000 8.009597 7.318694 0.000000 5.451079 5.450464 3.014219 0.000000 10.983130 9.942711 3.517496 6.488113 0.000000 9.206682 7.997511 2.126701 4.826078 1.961933 0.000000 9.505202 7.321678 3.036449 5.234102 2.987878 1.635210 0.000000 8.510338 7.679708 3.035325 5.044148 2.993384 1.635247 2.467595 0.000000 3.996224 3.996030 4.456301 1.788475 7.721157 5.878140 6.017305 5.711441 0.000000 6.411890 5.609142 1.811538 1.819280 4.953110 3.134496 3.498407 3.322036 2.782226 0.000000 4.510998 2.703657 4.982920 2.758468 8.043263 6.117713 5.879311 5.963350 1.391963 3.235643 0.000000 2.703864 4.510951 5.437893 2.758811 8.628034 6.836762 7.142625 6.448637 1.392013 3.845743 2.416046 0.000000 1.721205 4.000082 6.659257 4.059081 9.720295 7.867610 8.016444 7.318399 2.411025 4.961613 2.789793 1.394976 0.000000 4.000096 1.721195 6.293085 4.058712 9.205065 7.251406 6.914588 6.894517 2.410884 4.505129 1.394818 2.789756 2.415974 0.000000 2.703154 2.703414 7.025759 4.572417 9.981394 8.051048 7.915828 7.518824 2.783942 5.231682 2.416067 2.415998 1.394751 1.394989 0.000000 10.344729 7.707261 3.566961 5.711273 3.498639 2.650816 1.417928 3.837986 6.610636 4.196420 6.364208 7.862526 8.765511 7.450966 8.583884 0.000000 8.341271 8.403772 3.565181 5.342572 3.508418 2.650902 3.837964 1.417871 6.017430 3.885722 6.525687 6.489932 7.380813 7.412174 7.802919 5.154661 0.000000 6.748561 4.986969 2.389042 2.422672 5.161890 3.265451 3.084514 3.536726 2.987664 1.093106 2.942023 4.232139 5.163934 4.172520 5.139616 3.635727 4.413015 0.000000 6.007730 5.653736 2.397693 2.408643 5.035500 3.202923 3.708122 2.837966 2.904738 1.093508 3.421722 3.682034 4.688991 4.487368 5.027485 4.696957 3.188096 1.776032 0.000000 5.598666 2.844277 4.641999 2.901659 7.581519 5.678169 5.226632 5.736489 2.160084 3.040894 1.087730 3.404968 3.877467 2.150331 3.398574 5.536661 6.506395 2.431210 3.465068 0.000000 2.849960 5.598924 5.469099 2.897013 8.642696 6.979911 7.518263 6.596296 2.157256 4.109069 3.403261 1.087977 2.153857 3.877730 3.400749 8.278999 6.431296 4.727558 3.902388 4.306458 0.000000 2.852184 2.852338 8.068639 5.660372 10.930531 8.992181 8.786874 8.371945 3.871897 6.265291 3.401983 3.402019 2.155613 2.155714 1.087956 9.466317 8.645302 6.120647 6.005677 4.295634 4.298737 0.000000 11.372100 8.745498 4.305321 6.704292 3.286478 3.073636 2.061258 4.295600 7.668850 5.166686 7.451118 8.898134 9.816412 8.526607 9.650134 1.092814 5.555523 4.689003 5.606955 6.628014 9.272116 10.523577 0.000000 10.337007 7.153878 4.286449 5.958898 4.550681 3.538695 2.046798 4.479459 6.626972 4.531971 6.154677 7.925054 8.702591 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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|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73023 -100.73005 -88.12240 -88.11286 -88.06241 -76.51162 -18.80731 -18.80524 -9.98928 -9.98906 -9.97220 -9.96823 -9.96223 -9.96007 -9.94296 -9.94116 -9.94060 -9.21123 -9.21103 -7.72682 -7.71614 -7.66616 -7.03673 -7.03654 -7.02306 -7.02288 -7.02240 -7.02219 -6.48884 -5.75046 -5.74398 -5.74002 -5.73557 -5.73414 -5.72396 -5.69170 -5.67866 -5.67838 -4.70475 -4.70426 -4.70391 -1.02090 -0.98244 -0.86755 -0.84027 -0.81105 -0.78476 -0.74788 -0.72250 -0.69525 -0.68236 -0.66839 -0.64618 -0.61110 -0.57336 -0.55748 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AuxInfo=1/0/N:15,11,12,10,14,13,9,2,1,3,4;16,17,7,8,6,5/E:(2,3)(5,6)(8,9);(1,2)(3,4)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,10.1;6.1/rA:28ClClS1SS1POOC3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s5;s6;s6;s4;s3s4;s9;s9;s1s12;s2s11;s13s14;s7;s8;s10;s10;s11;s12;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.553486 0.000000 5.468193 7.488191 0.000000 5.614062 5.587370 3.216256 0.000000 8.058617 11.010589 3.669433 6.051140 0.000000 7.386691 9.400757 2.314010 4.215613 2.058761 0.000000 7.615396 9.125677 3.221771 3.580737 3.284441 1.730677 0.000000 8.583028 9.750064 3.176100 4.637205 3.283754 1.735490 2.513643 0.000000 4.100248 4.100737 3.739498 1.847558 7.016202 5.423754 5.116573 6.049010 0.000000 5.974335 6.435327 1.896523 1.883930 5.074598 3.184991 3.313794 3.325723 2.860087 0.000000 4.631988 2.788595 4.957942 2.813947 8.362670 6.687510 6.337416 7.103050 1.414901 3.815862 0.000000 2.788281 4.634751 3.607668 2.837088 6.706995 5.454173 5.379022 6.404110 1.415816 3.473303 2.465645 0.000000 1.819363 4.084337 4.760030 4.136925 7.856739 6.747818 6.770040 7.705743 2.422853 4.716498 2.812633 1.408526 0.000000 4.082443 1.819769 5.832877 4.122473 9.281762 7.759674 7.537243 8.287805 2.424021 4.974628 1.409010 2.814992 2.406285 0.000000 2.781754 2.783389 5.785642 4.684077 9.093152 7.821770 7.760078 8.586585 2.837291 5.381862 2.470708 2.472237 1.409580 1.408738 0.000000 7.169422 9.138960 3.833940 3.812361 3.707639 2.750984 1.481854 3.944504 5.110511 4.101409 6.396191 5.159068 6.490836 7.487312 7.565663 0.000000 9.328261 10.601231 3.878750 5.859299 3.614291 2.747965 3.925585 1.480660 7.088185 4.279918 8.084631 7.361530 8.563253 9.185343 9.431381 5.292322 0.000000 7.056113 7.250142 2.476250 2.432446 4.960435 2.938488 2.954958 2.577018 3.799483 1.101180 4.650859 4.521369 5.794468 5.899689 6.419279 4.050927 3.608497 0.000000 5.905297 5.882486 2.437793 2.475718 5.877488 4.084873 4.395921 4.040371 2.879800 1.099907 3.525979 3.551732 4.573061 4.563039 5.037683 5.187430 4.727253 1.808684 0.000000 5.724594 2.927419 5.439751 2.937328 8.797996 6.977623 6.500548 7.159297 2.184571 3.979866 1.092620 3.455950 3.905239 2.183608 3.458984 6.689462 8.156000 4.610394 3.659130 0.000000 2.926108 5.727286 3.034224 2.979325 5.775255 4.719525 4.736353 5.887346 2.187471 3.389357 3.457103 1.092629 2.182406 3.907554 3.459708 4.411986 6.848836 4.385268 3.713662 4.361453 0.000000 2.921086 2.924558 6.728881 5.776361 9.993097 8.815103 8.809902 9.608962 3.929696 6.424015 3.461040 3.461805 2.186917 2.186579 1.092407 8.573430 10.400245 7.471080 6.021810 4.362361 4.361743 0.000000 7.497753 10.016713 4.267129 4.811392 3.200521 2.926298 2.139928 4.310804 5.960965 4.917429 7.301465 5.804125 7.065495 8.309604 8.244342 1.105188 5.496454 4.884986 5.981305 7.677491 4.923036 9.205304 0.000000 7.862666 9.384489 4.760229 4.086654 4.646344 3.636154 2.050508 4.528977 5.512397 4.686227 6.680355 5.737333 7.065495 7.829577 8.033684 1.099472 5.941948 4.518480 5.770852 6.847827 5.115117 9.053632 1.810991 0.000000 6.113656 8.219968 3.442458 3.178192 4.141650 3.095176 2.131678 4.405658 4.206010 3.709197 5.526676 4.135900 5.436012 6.529844 6.530191 1.104615 5.730510 3.947044 4.729419 5.936126 3.385444 7.518807 1.820892 1.806244 0.000000 10.152226 10.934403 4.714522 6.282119 4.632305 3.643206 4.520879 2.050087 7.604855 4.746944 8.479853 8.042834 9.254425 9.635575 10.016102 5.966010 1.099611 3.909731 5.105723 8.415628 7.629302 10.999775 6.263676 6.473532 6.454295 0.000000 9.811655 11.511944 4.447174 6.646288 3.165389 2.967494 4.236676 2.137000 7.866904 5.145691 8.951238 8.007650 9.205438 10.025000 10.171646 5.478524 1.104399 4.540320 5.668917 9.087906 7.377788 11.125581 5.465188 6.156953 6.024467 1.810712 0.000000 8.788281 10.137923 3.490666 5.812210 3.869875 3.039870 4.432706 2.140438 6.794973 4.050526 7.747647 6.985522 8.080557 8.741419 8.921066 5.722448 1.105618 3.589458 4.289851 7.888109 6.520229 9.836879 5.948187 6.481467 5.971576 1.810212 1.811354 0.000000 0.4555886 0.1092775 0.0983933 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= 215 215 215 215 215 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 11026 NPrTT= 51105 LenC2= 8620 LenP2D= 24722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.34D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 215 216 216 216 216 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2953.92904444630 -2953.89750135484 0.031543091459 -2954.27494010528 -0.377438750436 -2954.27612720016 -0.001187094882 -2954.34474082731 -0.068613627149 -2954.34761414368 -0.002873316364 -2954.34820463838 -0.000590494702 -2954.34828624068 -0.000081602307 -2954.34828751398 -0.000001273295 -2954.34850185116 -0.000214337181 -2954.34850207004 -0.000000218884 -2954.34850178886 0.000000281187 -2954.34850241740 -0.000000628539 -2954.34850243088 -0.000000013481 -2954.34850243123 -0.000000000353 -2954.34850243132 -0.000000000093 -2954.34850243134 -0.000000000018 -2954.34850243 17 2.946933672094e+03 -1.089494847580e+04 3.045631796317e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391066. IVT= 194766 IEndB= 194766 NGot= 2818572288 MDV= 2400179863 LenX= 2400179863 LenY= 2400121822 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.29378551e-01 1.94778752e-01 -2.46586152e-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 17 17 16 16 16 15 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.028323363 -0.030042845 -0.008988669 0.006012764 0.039331179 -0.015205255 -0.001226929 -0.021183326 0.055441666 -0.000305328 -0.016003021 0.040996675 -0.043803621 -0.016916354 0.018184224 -0.024912894 -0.005238119 0.000391159 0.029434927 0.025967950 -0.032688940 0.031808406 0.017183198 -0.036320479 -0.001431606 0.002727963 -0.008251126 0.005671544 0.016224804 -0.037494175 -0.007171816 0.016564778 -0.000244142 0.000883990 -0.019418501 0.006235371 -0.020495205 0.024265226 0.008320588 -0.005452536 -0.029935226 0.011332737 0.015072705 0.003623895 -0.010712232 -0.009699161 0.019183370 0.012032622 -0.000847563 -0.023872838 -0.007104438 0.001527391 0.004756046 -0.002596696 0.001323646 -0.001306040 -0.005230464 -0.002697226 0.003485679 0.001730455 -0.001821040 -0.003916548 0.001052261 0.003588967 0.000965035 -0.002614366 -0.008191424 0.001138027 0.001785574 0.004029305 0.002557369 -0.003894581 0.001106554 -0.000294377 0.010828153 0.004023989 0.002521809 -0.004073819 -0.006860758 -0.004826226 -0.000872434 0.002109556 -0.007542908 0.007960331 0.055441666 0.017010292 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2954.40543234620 -2954.40549215038 -0.000059804177 -2954.40549124588 0.000000904498 -2954.40563490429 -0.000143658408 -2954.40563502952 -0.000000125232 -2954.40563490600 0.000000123518 -2954.40563546936 -0.000000563352 -2954.40563547785 -0.000000008493 -2954.40563547953 -0.000000001676 -2954.40563547979 -0.000000000265 -2954.40563547977 0.000000000018 -2954.40563547977 0.000000000000 -2954.40563548 12 2.945114191343e+03 -1.088127257054e+04 3.040513474323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391066. IVT= 194766 IEndB= 194766 NGot= 2818572288 MDV= 2400179863 LenX= 2400179863 LenY= 2400121822 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= 28920 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.721639 -100.720312 -88.115980 -88.111849 -88.079902 -76.506704 -18.815879 -18.814617 -9.994458 -9.993945 -9.975072 -9.971370 -9.964908 -9.960714 -9.948943 -9.945396 -9.943929 -9.200606 -9.199272 -7.716095 -7.712662 -7.680392 -7.026540 -7.025226 -7.012585 -7.012162 -7.011253 -7.010803 -6.477485 -5.739199 -5.736063 -5.734976 -5.731372 -5.725626 -5.721371 -5.706817 -5.693268 -5.692612 -4.694280 -4.693483 -4.692732 -0.979787 -0.947511 -0.845039 -0.807201 -0.784271 -0.754735 -0.722540 -0.704231 -0.690340 -0.665001 -0.657333 -0.635179 -0.596538 -0.566295 -0.550541 -0.530713 -0.490294 -0.466166 -0.461527 -0.450998 -0.435359 -0.427477 -0.418745 -0.414831 -0.410890 -0.408651 -0.402944 -0.394576 -0.385924 -0.373002 -0.363384 -0.355652 -0.344807 -0.329322 -0.322676 -0.318263 -0.304206 -0.294061 -0.287713 -0.283270 -0.266513 -0.263017 -0.255275 -0.242620 -0.240118 -0.229942 -0.226974 -0.219564 -0.118862 -0.082771 -0.071834 -0.057218 -0.049972 -0.045580 -0.034069 -0.008581 0.001148 0.011687 0.016920 0.063627 0.064233 0.074658 0.094414 0.106634 0.113641 0.120401 0.129440 0.134804 0.144626 0.157967 0.159618 0.162973 0.163672 0.174407 0.181609 0.214037 0.220291 0.230965 0.238822 0.242785 0.253628 0.255832 0.261240 0.273094 0.279303 0.287424 0.297832 0.310151 0.319208 0.326600 0.332494 0.339109 0.342843 0.381564 0.381723 0.387981 0.389492 0.398577 0.407480 0.422640 0.436900 0.445118 0.465187 0.467939 0.479644 0.488071 0.511302 0.527325 0.538174 0.546747 0.559989 0.565550 0.569728 0.583734 0.589100 0.604679 0.621031 0.630597 0.637295 0.646839 0.664385 0.668126 0.680416 0.687356 0.707262 0.721957 0.731469 0.753497 0.763253 0.777458 0.790217 0.814326 0.824836 0.846187 0.863780 0.883726 0.891371 0.912064 0.927673 0.956722 0.958795 0.996483 0.999467 1.009702 1.040802 1.048922 1.066872 1.071835 1.097435 1.101128 1.134080 1.136190 1.196386 1.234935 1.259199 1.389306 1.508641 1.580541 4.585425 4.607887 4.708659 5.095849 5.109895 5.122481 5.123326 5.139925 5.151701 5.179727 5.211356 5.234878 5.853014 5.863439 5.881991 5.889573 5.892866 5.900649 6.207532 7.262599 7.288630 7.469089 8.751191 8.834331 22.233460 22.468531 22.480735 22.484578 22.490569 22.524008 22.626792 22.635316 22.743948 41.402578 41.463617 166.567616 191.447437 191.513335 191.719165 217.643143 217.744107 137.016878 137.016873 121.096176 121.096139 121.096312 106.132595 29.118305 29.118165 15.956587 15.956450 15.957236 15.956218 15.959339 15.959206 15.954064 15.954220 15.954071 21.398143 21.398161 18.393763 18.393009 18.393016 20.478911 20.478907 20.497686 20.497802 20.497688 20.497840 15.607296 17.454442 17.453185 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5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 0.74384 1.22401 0.97474 1.01017 1.09101 0.92977 1.80330 1.79105 1.79301 0.22712 0.22839 0.22827 0.93191 0.77259 0.79717 0.96269 0.74496 0.78419 0.74384 1.22401 0.97471 1.01023 1.09075 0.92917 1.78907 1.80048 1.79782 0.22829 0.22763 0.22789 0.75018 0.89290 0.85849 0.69610 0.92280 0.87531 0.74115 1.22719 0.97962 1.00733 1.08712 0.88475 1.79106 1.79643 1.80491 0.21284 0.21178 0.21046 0.58848 0.66474 0.77447 0.54046 0.60483 0.81533 0.74107 1.22730 0.97839 1.00745 1.08154 0.87124 1.79145 1.79673 1.80632 0.21182 0.21155 0.20962 0.61240 0.67270 0.80111 0.35708 0.57631 0.78393 0.74115 1.22720 0.97908 1.00894 1.08603 0.92816 1.79790 1.79684 1.79796 0.21205 0.21192 0.21195 0.67782 0.66759 0.67894 0.71838 0.72265 0.75142 0.74239 1.22709 0.95672 1.02486 1.01583 0.60878 1.82975 1.82805 1.82844 0.16509 0.16528 0.16565 0.55363 0.54264 0.53842 0.51161 0.30447 0.37477 1.13250 0.85931 0.94739 0.95257 1.29422 1.02650 1.05603 0.50126 0.36778 0.31495 1.13249 0.85932 0.94573 0.95198 1.24880 1.11737 1.01230 0.45943 0.41372 0.32122 1.17446 0.81403 0.74423 0.60068 0.85498 0.85045 0.85572 0.01232 0.08526 0.14702 1.17441 0.81419 0.71301 0.90607 0.93842 0.81322 0.86156 0.25539 0.15987 0.21811 1.17438 0.81404 0.75377 0.53174 0.88348 0.87368 0.85990 -0.07210 0.22821 0.22226 1.17438 0.81402 0.75529 0.51653 0.92555 0.84571 0.84568 0.07668 0.09290 0.15880 1.17451 0.81396 0.75344 0.63182 0.94778 0.78817 0.79560 -0.05105 0.09032 0.10847 1.17451 0.81398 0.75424 0.61927 0.82382 0.86969 0.83822 -0.03541 0.07688 0.10301 1.17436 0.81406 0.75247 0.52734 0.94141 0.85006 0.83365 0.13771 0.09947 0.09199 1.17439 0.81440 0.75135 0.67082 0.96132 0.96863 0.69305 0.17957 0.20419 0.05742 1.17438 0.81441 0.75070 0.66919 0.92278 0.83565 0.86474 0.16767 0.12885 0.15054 0.49933 0.15217 0.50308 0.17237 0.50813 0.20351 0.50617 0.20142 0.50612 0.20725 0.50872 0.25064 0.51069 0.23626 0.50910 0.25043 0.51092 0.23828 0.50853 0.24226 0.51039 0.25499 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 Cl Cl S S S P O O C C C C C C C C C H H H H H H H H H H H -0.038183 -0.039675 0.057055 0.261974 -0.215972 0.616552 -0.452515 -0.462361 -0.139157 -0.854254 -0.269357 -0.205550 -0.053013 -0.038216 -0.222525 -0.475129 -0.478918 0.348495 0.324554 0.288357 0.292406 0.286631 0.240645 0.253058 0.240472 0.250795 0.249212 0.234617 0.00000 -4.45646855e-02 2.56430025e-01 -7.18573485e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1133 0.6518 -1.8264 1.9425 -151.6079 -150.6113 -135.6786 -1.4896 7.5757 8.8229 -5.6419 -4.6454 10.2873 -1.4896 7.5757 8.8229 48.9605 88.4993 -69.5964 16.0015 7.3551 -55.5791 -32.3184 30.1493 -22.7050 -32.6310 -10670.0193 -1603.7303 -1515.3197 -615.7227 264.9791 -574.1649 290.6000 -43.0173 306.2266 -2073.6643 -1902.7480 -507.0806 237.3344 -28.4436 -167.2348 0 -2954.4056355 4.782E-9 2.075E-5 -4.1946342,-3.4537269,7.6483611,-1.1074556,5.632346,6.5596438 C01 [X(C9H11Cl2O2P1S3)] -0.0445647 0.25643 -0.7185735 @ 0.000000628 0.000007558 -0.000032709 0.000000067 0.000002760 0.000006644 0.000028405 0.000033448 -0.000034865 0.000021155 0.000010101 -0.000010017 0.000004594 0.000006649 -0.000000838 -0.000022955 -0.000059509 0.000043900 0.000006642 0.000009569 0.000031832 -0.000026534 0.000039966 -0.000048027 0.000011662 0.000001039 0.000001327 -0.000018018 -0.000086348 0.000018135 0.000011158 -0.000004720 0.000007062 -0.000008219 -0.000001448 -0.000028345 0.000003513 -0.000018005 0.000011538 -0.000017299 0.000011107 -0.000010320 0.000001925 0.000017466 -0.000003473 -0.000014031 0.000005986 -0.000034452 0.000000947 -0.000011909 -0.000002648 0.000004032 0.000037132 0.000029844 -0.000007647 0.000024226 0.000005639 0.000000680 0.000006587 0.000013832 0.000010085 -0.000001036 0.000008867 -0.000005507 -0.000002898 -0.000017853 0.000018604 -0.000017262 0.000007959 0.000005095 -0.000023861 0.000010532 -0.000003614 -0.000024600 0.000025993 0.000000215 0.000010766 0.000009782 0.000002346 0.000010837 -0.000004162 -0.000007929 0.000016398 -0.000005178 338.1698609999999 AuxInfo=1/0/N:15,11,12,10,14,13,9,2,1,3,4;16,17,7,8,6,5/E:(2,3)(5,6)(8,9);(1,2)(3,4)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,10.1;6.1/rA:28ClClS1SS1POOC3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s5;s6;s6;s4;s3s4;s9;s9;s1s12;s2s11;s13s14;s7;s8;s10;s10;s11;s12;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000116444 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H11Cl2O2PS3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.1698609999999 0 1 AuxInfo=1/0/N:15,11,12,10,14,13,9,2,1,3,4;16,17,7,8,6,5/E:(2,3)(5,6)(8,9);(1,2)(3,4)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,10.1;6.1/rA:28ClClS1SS1POOC3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s5;s6;s6;s4;s3s4;s9;s9;s1s12;s2s11;s13s14;s7;s8;s10;s10;s11;s12;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18511.inp" -scrdir="/scratch/" chk=000116444-Freq.chk nprocshared=8 mem=21GB #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 000116444 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 35 35 32 32 32 31 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 31.9720718 30.9737634 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 3 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000389 0.000083 0.087187 0.032572 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.042111e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1941.2392556972 240 524 240 89 89 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 28 28 28 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 0 338.1698609999999 AuxInfo=1/0/N:15,11,12,10,14,13,9,2,1,3,4;16,17,7,8,6,5/E:(2,3)(5,6)(8,9);(1,2)(3,4)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,10.1;6.1/rA:28ClClS1SS1POOC3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s5;s6;s6;s4;s3s4;s9;s9;s1s12;s2s11;s13s14;s7;s8;s10;s10;s11;s12;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.553486 0.000000 5.468193 7.488191 0.000000 5.614062 5.587371 3.216256 0.000000 8.058618 11.010590 3.669434 6.051141 0.000000 7.386690 9.400757 2.314010 4.215613 2.058761 0.000000 7.615396 9.125678 3.221771 3.580737 3.284441 1.730676 0.000000 8.583028 9.750065 3.176100 4.637205 3.283754 1.735489 2.513643 0.000000 4.100248 4.100738 3.739498 1.847558 7.016203 5.423754 5.116574 6.049010 0.000000 5.974335 6.435327 1.896522 1.883930 5.074598 3.184991 3.313795 3.325723 2.860088 0.000000 4.631988 2.788595 4.957942 2.813947 8.362670 6.687510 6.337416 7.103051 1.414901 3.815862 0.000000 2.788281 4.634752 3.607668 2.837088 6.706995 5.454173 5.379022 6.404110 1.415816 3.473303 2.465645 0.000000 1.819362 4.084338 4.760029 4.136925 7.856739 6.747818 6.770040 7.705743 2.422853 4.716497 2.812633 1.408525 0.000000 4.082442 1.819770 5.832876 4.122473 9.281762 7.759674 7.537243 8.287805 2.424021 4.974628 1.409010 2.814992 2.406285 0.000000 2.781754 2.783390 5.785642 4.684077 9.093152 7.821770 7.760079 8.586585 2.837292 5.381862 2.470708 2.472237 1.409580 1.408738 0.000000 7.169422 9.138960 3.833940 3.812362 3.707639 2.750984 1.481854 3.944504 5.110511 4.101410 6.396191 5.159068 6.490836 7.487312 7.565663 0.000000 9.328260 10.601231 3.878750 5.859298 3.614290 2.747965 3.925584 1.480659 7.088185 4.279917 8.084631 7.361530 8.563252 9.185342 9.431381 5.292321 0.000000 7.056112 7.250142 2.476250 2.432446 4.960435 2.938487 2.954958 2.577018 3.799483 1.101180 4.650860 4.521369 5.794468 5.899689 6.419279 4.050927 3.608496 0.000000 5.905297 5.882486 2.437792 2.475718 5.877489 4.084873 4.395922 4.040371 2.879801 1.099907 3.525980 3.551733 4.573061 4.563039 5.037683 5.187430 4.727253 1.808685 0.000000 5.724594 2.927419 5.439750 2.937328 8.797997 6.977623 6.500549 7.159297 2.184571 3.979866 1.092620 3.455950 3.905239 2.183608 3.458984 6.689462 8.156000 4.610394 3.659131 0.000000 2.926108 5.727286 3.034224 2.979325 5.775255 4.719524 4.736353 5.887346 2.187471 3.389357 3.457103 1.092630 2.182406 3.907554 3.459708 4.411985 6.848835 4.385267 3.713662 4.361454 0.000000 2.921085 2.924559 6.728880 5.776361 9.993097 8.815102 8.809902 9.608962 3.929696 6.424015 3.461040 3.461805 2.186917 2.186579 1.092407 8.573430 10.400244 7.471080 6.021809 4.362362 4.361743 0.000000 7.497752 10.016713 4.267129 4.811392 3.200521 2.926298 2.139928 4.310804 5.960965 4.917429 7.301465 5.804125 7.065495 8.309604 8.244342 1.105188 5.496454 4.884986 5.981305 7.677491 4.923035 9.205304 0.000000 7.862666 9.384489 4.760229 4.086654 4.646345 3.636154 2.050508 4.528978 5.512396 4.686228 6.680355 5.737332 7.065495 7.829576 8.033684 1.099472 5.941948 4.518481 5.770852 6.847827 5.115116 9.053632 1.810991 0.000000 6.113655 8.219968 3.442458 3.178192 4.141650 3.095176 2.131678 4.405658 4.206010 3.709197 5.526676 4.135900 5.436012 6.529843 6.530191 1.104615 5.730509 3.947043 4.729419 5.936126 3.385443 7.518806 1.820892 1.806244 0.000000 10.152225 10.934403 4.714522 6.282119 4.632305 3.643206 4.520879 2.050087 7.604855 4.746943 8.479854 8.042835 9.254425 9.635574 10.016102 5.966010 1.099611 3.909730 5.105723 8.415628 7.629302 10.999774 6.263676 6.473533 6.454294 0.000000 9.811655 11.511945 4.447174 6.646288 3.165389 2.967495 4.236676 2.137000 7.866904 5.145692 8.951238 8.007650 9.205438 10.025000 10.171647 5.478525 1.104399 4.540320 5.668917 9.087906 7.377788 11.125581 5.465188 6.156954 6.024466 1.810712 0.000000 8.788280 10.137923 3.490666 5.812210 3.869875 3.039870 4.432705 2.140437 6.794973 4.050526 7.747647 6.985522 8.080557 8.741419 8.921066 5.722448 1.105619 3.589458 4.289851 7.888109 6.520229 9.836878 5.948186 6.481467 5.971576 1.810212 1.811354 0.000000 C9H11Cl2O2PS3 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 0 338.1698609999999 AuxInfo=1/0/N:15,11,12,10,14,13,9,2,1,3,4;16,17,7,8,6,5/E:(2,3)(5,6)(8,9);(1,2)(3,4)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,10.1;6.1/rA:28ClClS1SS1POOC3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s5;s6;s6;s4;s3s4;s9;s9;s1s12;s2s11;s13s14;s7;s8;s10;s10;s11;s12;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4555886 0.1092774 0.0983933 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= 11026 NPrTT= 51105 LenC2= 8620 LenP2D= 24722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.34D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 216 216 216 216 216 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2954.01811967675 -2953.90448160871 0.113638068041 -2954.23702596206 -0.332544353349 -2954.19328095238 0.043745009680 -2954.39284586311 -0.199564910731 -2954.40095622232 -0.008110359213 -2954.40520313900 -0.004246916674 -2954.40538240346 -0.000179264460 -2954.40540569322 -0.000023289758 -2954.40540992305 -0.000004229838 -2954.40550932368 -0.000099400626 -2954.40550970205 -0.000000378375 -2954.40550939625 0.000000305808 -2954.40550987326 -0.000000477014 -2954.40550988497 -0.000000011707 -2954.40550988557 -0.000000000600 -2954.40550988572 -0.000000000158 -2954.40550988582 -0.000000000100 -2954.40550988580 0.000000000026 -2954.40550989 19 2.945114840435e+03 -1.088127409990e+04 3.040514493886e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391454. IVT= 195154 IEndB= 195154 NGot= 2818572288 MDV= 2400179475 LenX= 2400179475 LenY= 2400121434 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= 28920 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 2818571764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425204965. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.54D-14 1.15D-09 XBig12= 6.18D+02 8.23D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.54D-14 1.15D-09 XBig12= 2.30D+02 2.95D+00. 84 vectors produced by pass 2 Test12= 1.54D-14 1.15D-09 XBig12= 1.49D+00 1.96D-01. 84 vectors produced by pass 3 Test12= 1.54D-14 1.15D-09 XBig12= 2.57D-03 4.82D-03. 74 vectors produced by pass 4 Test12= 1.54D-14 1.15D-09 XBig12= 8.67D-07 7.26D-05. 16 vectors produced by pass 5 Test12= 1.54D-14 1.15D-09 XBig12= 9.12D-11 1.10D-06. 3 vectors produced by pass 6 Test12= 1.54D-14 1.15D-09 XBig12= 2.53D-14 2.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 429 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.331 27.636 208.697 6.837 -4.145 132.654 518.884 85.085 471.358 38.767 -37.643 239.751 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1324.900S 2017-08-28T23:47:07.000+02:00 -100.72164 -100.72031 -88.11595 -88.11183 -88.07988 -76.50669 -18.81587 -18.81461 -9.99446 -9.99395 -9.97506 -9.97137 -9.96490 -9.96072 -9.94894 -9.94540 -9.94393 -9.20060 -9.19927 -7.71607 -7.71265 -7.68038 -7.02654 -7.02522 -7.01258 -7.01216 -7.01125 -7.01080 -6.47747 -5.73917 -5.73605 -5.73495 -5.73136 -5.72560 -5.72135 -5.70680 -5.69325 -5.69259 -4.69427 -4.69347 -4.69272 -0.97978 -0.94751 -0.84504 -0.80720 -0.78427 -0.75473 -0.72253 -0.70423 -0.69034 -0.66499 -0.65733 -0.63518 -0.59654 -0.56630 -0.55054 -0.53071 -0.49029 -0.46616 -0.46153 -0.45099 -0.43536 -0.42747 -0.41874 -0.41483 -0.41089 -0.40865 -0.40294 -0.39458 -0.38593 -0.37299 -0.36338 -0.35565 -0.34480 -0.32932 -0.32267 -0.31826 -0.30420 -0.29406 -0.28771 -0.28327 -0.26650 -0.26301 -0.25527 -0.24261 -0.24011 -0.22993 -0.22696 -0.21955 -0.11885 -0.08277 -0.07183 -0.05721 -0.04997 -0.04557 -0.03407 -0.00858 0.00116 0.01169 0.01693 0.06363 0.06424 0.07465 0.09442 0.10664 0.11364 0.12040 0.12944 0.13481 0.14462 0.15796 0.15960 0.16297 0.16368 0.17441 0.18162 0.21407 0.22028 0.23101 0.23881 0.24279 0.25363 0.25582 0.26124 0.27310 0.27932 0.28742 0.29784 0.31015 0.31920 0.32658 0.33250 0.33911 0.34285 0.38156 0.38172 0.38800 0.38950 0.39857 0.40748 0.42268 0.43691 0.44510 0.46519 0.46791 0.47963 0.48807 0.51131 0.52733 0.53818 0.54675 0.55998 0.56554 0.56974 0.58373 0.58910 0.60468 0.62106 0.63061 0.63731 0.64685 0.66439 0.66814 0.68042 0.68733 0.70726 0.72194 0.73147 0.75351 0.76326 0.77746 0.79022 0.81432 0.82483 0.84619 0.86380 0.88372 0.89137 0.91208 0.92766 0.95672 0.95880 0.99647 0.99945 1.00971 1.04081 1.04893 1.06687 1.07183 1.09743 1.10112 1.13410 1.13619 1.19639 1.23494 1.25921 1.38932 1.50864 1.58055 4.58542 4.60791 4.70866 5.09583 5.10994 5.12250 5.12335 5.13995 5.15174 5.17975 5.21137 5.23489 5.85301 5.86344 5.88200 5.88955 5.89286 5.90065 6.20755 7.26260 7.28866 7.46912 8.75119 8.83433 22.23346 22.46853 22.48073 22.48458 22.49058 22.52401 22.62679 22.63532 22.74395 41.40258 41.46362 166.56763 191.44745 191.51337 191.71919 217.64315 217.74411 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 Cl Cl S S S P O O C C C C C C C C C H H H H H H H H H H H -0.038145 -0.039674 0.057016 0.262069 -0.215957 0.616645 -0.452573 -0.462373 -0.139252 -0.854137 -0.269325 -0.205463 -0.053093 -0.038222 -0.222489 -0.475199 -0.478914 0.348450 0.324534 0.288350 0.292351 0.286616 0.240665 0.253071 0.240465 0.250767 0.249217 0.234602 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl S S S P O O C C C C C C C C C -0.038145 -0.039674 0.057016 0.262069 -0.215957 0.616645 -0.452573 -0.462373 -0.139252 -0.181154 0.019025 0.086889 -0.053093 -0.038222 0.064127 0.259002 0.255671 0.00000 2.78765220e-02 -7.11158424e-01 -2.78517431e-01 3.03330926e+02 2.76363916e+01 2.08697099e+02 6.83740465e+00 -4.14483894e+00 1.32654342e+02 -18.6343 -10.5221 -6.6674 -0.0021 -0.0016 -0.0012 4.4015 7.4110 16.6721 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.7945 2.4876 16.0247 35.5219 46.4332 59.0227 75.3703 104.6382 124.3409 124.7305 135.8848 146.4680 150.5833 162.4440 174.4334 189.8779 198.1945 205.6157 245.8813 283.2551 300.6656 346.4141 349.1128 361.0324 371.0275 400.7813 407.5603 413.4703 516.5086 523.0729 537.3492 586.4367 633.9678 661.0507 665.8474 691.2809 749.5002 751.1060 828.8886 866.4922 884.2119 893.0721 951.2214 975.4463 984.2429 1089.8191 1098.3088 1111.9936 1112.2572 1115.5322 1123.9474 1133.0876 1160.6418 1227.3310 1246.3724 1362.7125 1388.5845 1390.6630 1403.0547 1421.0164 1425.2091 1454.8351 1456.6544 1459.9528 1468.5939 1558.4761 1568.5537 2981.9044 2982.6616 3047.2952 3084.5080 3086.7708 3134.1716 3135.1435 3140.8991 3179.9558 3182.2893 3187.6927 4.7583 11.8530 11.0996 14.5947 4.2795 7.8290 2.7873 2.9629 3.4985 1.5262 1.4141 4.3310 5.0225 7.1038 17.5586 5.1651 4.7677 5.2893 5.3552 4.4576 12.0949 5.1195 14.9302 6.9356 8.6977 8.7682 9.4467 5.4815 5.2284 15.2840 5.0373 8.0466 8.4041 10.2195 2.6695 12.3583 10.9668 9.7179 1.5519 1.4707 1.4202 1.3631 10.8419 6.5597 11.4937 1.5055 1.5154 1.8890 2.7230 1.2500 1.2943 1.3045 1.0268 1.0992 1.1743 10.3612 1.1372 2.5770 2.5093 1.1202 1.1182 1.0484 1.0501 1.0491 1.0520 7.3007 7.9675 1.0302 1.0304 1.0554 1.1049 1.1058 1.1026 1.1022 1.1107 1.0931 1.0938 1.0939 0.0006 0.0000 0.0017 0.0109 0.0054 0.0161 0.0093 0.0191 0.0319 0.0140 0.0154 0.0547 0.0671 0.1104 0.3148 0.1097 0.1103 0.1318 0.1908 0.2107 0.6442 0.3620 1.0721 0.5326 0.7054 0.8298 0.9245 0.5521 0.8218 2.4638 0.8570 1.6304 1.9901 2.6312 0.6973 3.4795 3.6297 3.2302 0.6282 0.6506 0.6542 0.6406 5.7799 3.6774 6.5602 1.0535 1.0770 1.3762 1.9847 0.9165 0.9633 0.9868 0.8149 0.9756 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