Gaussian 09 GINC-KIMIK2063 CBGUSER 000294418 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 170.1674 0 1 AuxInfo=1/0/N:10,8,9,6,7,12,5,4,11,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:23SO1NC3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;s3;;s4;s4;s5s6;s5s7;s5;s2s3;s1s11;s6;s7;s8;s9;s3;s10;s10;s10;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2619.inp" -scrdir="/scratch/" chk=000294418.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000294418 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 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 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 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 (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 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 12 12 12 23 11 4 11 17 6 7 8 9 10 8 13 9 14 15 16 18 19 20 12 21 22 1.8063 1.3483 1.2125 1.4358 1.41 1.0201 1.4093 1.4057 1.4029 1.405 1.4939 1.3949 1.0868 1.3933 1.0958 1.089 1.0899 1.0996 1.0973 1.0996 1.5121 1.117 1.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 11 3 3 6 8 8 9 4 4 8 4 4 9 5 5 6 5 5 7 5 5 5 18 18 19 2 2 3 1 1 1 11 11 21 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 23 11 17 17 6 7 7 9 10 10 8 13 13 9 14 14 6 15 15 7 16 16 18 19 20 19 20 20 3 12 12 11 21 22 21 22 22 99.3307 125.8028 115.1442 119.0519 117.2944 122.5545 120.1509 119.1418 120.8725 119.9857 119.6188 120.9321 119.449 119.4658 120.4799 120.0542 120.678 119.988 119.3339 120.9446 119.8012 119.2542 111.2203 112.8132 111.2295 107.0233 107.231 107.0266 123.2238 122.9899 113.7847 108.1038 106.9356 112.7754 108.9372 114.4116 105.3473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 11 11 17 17 4 4 17 17 3 3 7 7 3 3 6 6 9 9 10 10 8 8 10 10 8 8 8 9 9 9 4 4 13 13 4 4 14 14 2 2 2 3 3 3 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 12 12 12 4 4 4 4 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 12 12 11 21 22 6 7 6 7 2 12 2 12 8 13 8 13 9 14 9 14 6 15 6 15 7 16 7 16 18 19 20 18 19 20 5 15 5 15 5 16 5 16 1 21 22 1 21 22 -72.127 170.714 55.379 -177.909 2.2642 1.7007 -178.126 2.4095 -178.0351 -177.1863 2.369 -179.8043 0.2548 0.0268 -179.914 179.8039 -0.2323 -0.018 179.9457 -0.0018 179.9865 179.9956 -0.0161 0.0108 -179.9997 -179.9867 0.0028 -120.1188 0.1482 120.4261 59.8786 -179.8544 -59.5765 -0.0168 179.9948 179.9249 -0.0635 -0.0008 -179.9904 -179.9647 0.0457 -93.6986 22.1614 139.7426 86.7449 -157.3951 -39.8139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 138 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 23 23 23 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= 4851 NPrTT= 24155 LenC2= 4419 LenP2D= 14972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.14D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00311 0.00846 0.01231 0.01390 0.01543 0.01602 0.01798 0.02013 0.02056 0.02080 0.02093 0.02110 0.02122 0.02124 0.03749 0.05589 0.06237 0.07169 0.07232 0.11553 0.13940 0.15702 0.15914 0.15999 0.16000 0.16000 0.16002 0.16004 0.16034 0.16353 0.20137 0.21996 0.22297 0.22946 0.23295 0.24171 0.24983 0.25025 0.25218 0.25796 0.30398 0.32025 0.33294 0.33382 0.33730 0.33751 0.33869 0.34003 0.34818 0.34926 0.35166 0.36564 0.41029 0.41363 0.42745 0.44317 0.44345 0.45045 0.45601 0.48679 0.51662 0.88495 RFO step: Lambda=-3.07827182D-07. 1 2 3 0.00185601 0.00000316 0.00000000 0.00000264 0.00000129 0.00000129 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.59936 2.62129 2.38991 2.69745 2.63874 1.93354 2.68184 2.68450 2.67901 2.68203 2.86986 2.66381 2.07565 2.66334 2.06220 2.07178 2.07323 2.09070 2.08554 2.09064 2.89025 2.07775 2.08514 1.67934 2.24577 2.00555 2.03182 2.05070 2.14951 2.08298 2.05237 2.11896 2.11186 2.10099 2.09472 2.08748 2.08174 2.08394 2.11750 2.11495 2.08682 2.08141 2.13333 2.08012 2.06974 1.94351 1.94693 1.94352 1.87941 1.86731 1.87949 2.17003 2.13324 1.97983 1.96480 1.81100 1.89805 1.89494 1.97885 1.90820 -1.11275 3.12508 1.09527 -3.12534 0.01789 0.00523 -3.13473 0.03238 -3.09526 -3.09804 0.05750 -3.13838 0.00326 0.00164 -3.13990 3.13833 -0.00630 -0.00160 3.13696 -0.00010 3.14108 -3.14122 -0.00004 0.00012 -3.14069 3.14124 0.00043 -2.09746 0.00278 2.10314 1.04462 -3.13832 -1.03796 -0.00079 3.14121 3.14075 -0.00043 0.00074 3.14156 -3.13777 0.00305 -1.49645 0.49842 2.62277 1.63152 -2.65679 -0.53244 -0.00008 0.00012 0.00008 -0.00008 -0.00001 0.00000 0.00002 0.00002 0.00003 0.00000 0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00017 0.00000 0.00003 -0.00005 0.00004 0.00003 -0.00007 0.00001 0.00002 -0.00003 -0.00003 0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00002 0.00006 0.00005 -0.00010 0.00015 -0.00003 -0.00001 -0.00002 -0.00011 0.00003 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00001 0.00004 0.00000 -0.00041 0.00042 -0.00016 -0.00009 0.00018 -0.00003 0.00013 0.00002 0.00013 0.00015 0.00006 0.00009 0.00014 0.00015 -0.00003 0.00009 0.00008 0.00012 0.00013 0.00011 0.00065 0.00004 0.00004 -0.00005 0.00007 0.00006 -0.00013 -0.00007 0.00009 -0.00002 -0.00007 0.00009 -0.00001 0.00006 0.00001 -0.00006 -0.00002 0.00016 -0.00014 0.00000 0.00002 -0.00002 0.00006 0.00000 -0.00006 0.00004 -0.00013 0.00002 0.00003 0.00000 0.00003 0.00009 0.00031 -0.00043 0.00031 0.00035 0.00020 0.00024 -0.00056 -0.00049 0.00196 0.00131 0.00161 0.00016 -0.00001 0.00058 0.00041 0.00003 0.00000 -0.00040 -0.00043 -0.00012 0.00000 0.00004 0.00016 0.00003 0.00010 -0.00014 -0.00007 -0.00018 -0.00008 -0.00012 -0.00001 0.00008 0.00006 0.00002 0.00000 0.00000 -0.00001 -0.00005 0.00006 0.00005 0.00002 0.00012 0.00002 0.00000 -0.00010 0.00008 0.00010 0.00001 0.00003 0.00173 0.00247 0.00166 0.00176 0.00250 0.00169 -0.00012 0.00012 0.00012 -0.00013 -0.00011 0.00001 -0.00007 0.00001 -0.00005 -0.00014 0.00003 -0.00011 -0.00006 -0.00007 -0.00001 -0.00004 -0.00002 -0.00009 -0.00008 -0.00008 0.00005 -0.00004 0.00008 -0.00041 -0.00006 0.00026 -0.00020 0.00016 -0.00007 -0.00009 -0.00007 -0.00001 0.00008 0.00004 -0.00009 0.00005 0.00002 -0.00001 -0.00001 0.00005 -0.00002 -0.00003 0.00005 -0.00002 -0.00004 -0.00009 -0.00003 -0.00004 0.00006 0.00003 0.00008 0.00009 0.00008 -0.00017 0.00033 -0.00013 -0.00005 -0.00022 -0.00028 0.00038 -0.00190 -0.00172 -0.00207 -0.00118 -0.00077 -0.00082 -0.00041 -0.00044 -0.00064 -0.00081 -0.00100 0.00048 0.00022 0.00008 -0.00018 -0.00017 -0.00044 0.00025 -0.00002 0.00036 0.00008 0.00022 -0.00007 -0.00002 -0.00007 0.00012 0.00007 0.00002 0.00002 0.00008 -0.00012 -0.00012 -0.00007 -0.00040 -0.00011 -0.00014 0.00014 -0.00028 -0.00023 -0.00001 0.00004 0.00234 0.00223 0.00237 0.00253 0.00242 0.00256 -0.00053 0.00054 -0.00004 -0.00022 0.00007 -0.00001 0.00006 0.00003 0.00008 0.00001 0.00009 -0.00002 0.00008 0.00008 -0.00004 0.00005 0.00006 0.00002 0.00005 0.00002 0.00071 0.00000 0.00012 -0.00046 0.00002 0.00032 -0.00033 0.00009 0.00003 -0.00011 -0.00014 0.00008 0.00006 0.00010 -0.00008 -0.00002 0.00000 0.00015 -0.00015 0.00004 0.00000 -0.00005 0.00012 -0.00002 -0.00010 -0.00004 -0.00016 -0.00002 0.00010 0.00003 0.00011 0.00019 0.00040 -0.00059 0.00063 0.00021 0.00015 0.00003 -0.00084 -0.00011 0.00006 -0.00041 -0.00046 -0.00103 -0.00078 -0.00025 0.00000 -0.00042 -0.00064 -0.00121 -0.00143 0.00036 0.00022 0.00012 -0.00002 -0.00014 -0.00035 0.00011 -0.00009 0.00019 0.00000 0.00011 -0.00008 0.00005 -0.00001 0.00014 0.00007 0.00002 0.00001 0.00003 -0.00006 -0.00007 -0.00005 -0.00028 -0.00009 -0.00014 0.00005 -0.00020 -0.00014 0.00001 0.00007 0.00407 0.00470 0.00403 0.00429 0.00492 0.00424 3.59883 2.62183 2.38987 2.69724 2.63880 1.93353 2.68190 2.68453 2.67910 2.68204 2.86995 2.66379 2.07572 2.66343 2.06216 2.07183 2.07329 2.09072 2.08559 2.09066 2.89096 2.07775 2.08525 1.67888 2.24579 2.00587 2.03149 2.05078 2.14954 2.08287 2.05223 2.11904 2.11192 2.10108 2.09464 2.08746 2.08174 2.08409 2.11735 2.11500 2.08682 2.08136 2.13345 2.08010 2.06964 1.94347 1.94678 1.94350 1.87950 1.86734 1.87960 2.17022 2.13364 1.97924 1.96543 1.81122 1.89820 1.89496 1.97801 1.90809 -1.11269 3.12467 1.09481 -3.12636 0.01711 0.00498 -3.13473 0.03197 -3.09590 -3.09925 0.05607 -3.13802 0.00349 0.00177 -3.13991 3.13818 -0.00665 -0.00149 3.13686 0.00008 3.14108 -3.14112 -0.00012 0.00018 -3.14071 3.14138 0.00050 -2.09744 0.00279 2.10317 1.04456 -3.13839 -1.03801 -0.00106 3.14112 3.14062 -0.00038 0.00053 3.14142 -3.13776 0.00313 -1.49238 0.50313 2.62680 1.63581 -2.65187 -0.52819 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000036 0.007440 0.001856 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.648116e-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 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 12 12 12 23 11 4 11 17 6 7 8 9 10 8 13 9 14 15 16 18 19 20 12 21 22 1.9047 1.3871 1.2647 1.4274 1.3964 1.0232 1.4192 1.4206 1.4177 1.4193 1.5187 1.4096 1.0984 1.4094 1.0913 1.0963 1.0971 1.1064 1.1036 1.1063 1.5295 1.0995 1.1034 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 12 4 4 11 3 3 6 8 8 9 4 4 8 4 4 9 5 5 6 5 5 7 5 5 5 18 18 19 2 2 3 1 1 1 11 11 21 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 23 11 17 17 6 7 7 9 10 10 8 13 13 9 14 14 6 15 15 7 16 16 18 19 20 19 20 20 3 12 12 11 21 22 21 22 22 96.219 128.6731 114.9095 116.4146 117.4962 123.1578 119.3459 117.5922 121.4074 121.0004 120.3778 120.0184 119.6038 119.2751 119.401 121.3237 121.178 119.566 119.256 122.2311 119.1818 118.5871 111.3549 111.5511 111.3557 107.682 106.9891 107.6869 124.3336 122.2257 113.4358 112.5747 103.7629 108.75 108.5719 113.3798 109.3316 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 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 23 23 23 11 11 17 17 4 4 17 17 3 3 7 7 3 3 6 6 9 9 10 10 8 8 10 10 8 8 8 9 9 9 4 4 13 13 4 4 14 14 2 2 2 3 3 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 12 12 12 4 4 4 4 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 12 11 21 22 6 7 6 7 2 12 2 12 8 13 8 13 9 14 9 14 6 15 6 15 7 16 7 16 18 19 20 18 19 20 5 15 5 15 5 16 5 16 1 21 22 1 21 -63.7556 179.054 62.7543 -179.0685 1.0251 0.2994 -179.6069 1.8554 -177.3453 -177.5045 3.2948 -179.816 0.1871 0.0941 -179.9029 179.8128 -0.3608 -0.0919 179.7345 -0.0059 179.9707 -179.9787 -0.0021 0.0071 -179.9484 179.98 0.0245 -120.1756 0.1594 120.5012 59.8526 -179.8124 -59.4707 -0.0451 179.9783 179.9519 -0.0247 0.0422 179.9979 -179.7808 0.175 -85.7405 28.5576 150.2739 93.4792 -152.2227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.1674 AuxInfo=1/0/N:10,8,9,6,7,12,5,4,11,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:23SO1NC3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;s3;;s4;s4;s5s6;s5s7;s5;s2s3;s1s11;s6;s7;s8;s9;s3;s10;s10;s10;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.417585 0.000000 3.367711 2.309074 0.000000 4.625726 2.918536 1.435803 0.000000 7.287327 5.220232 4.242005 2.807264 0.000000 5.534533 4.307804 2.429701 1.409302 2.431221 0.000000 5.296008 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-0.00125 0.00102 -0.00396 0.00054 -0.00336 0.00298 0.00024 0.01385 -0.01778 -0.05889 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74102 1.22741 0.97664 1.00962 1.07637 0.86532 1.80410 1.80004 1.79356 0.21030 0.21042 0.21200 0.77105 0.72717 0.63568 0.79819 0.63921 0.43942 1.13242 0.85926 0.97106 0.83762 1.32016 1.07571 1.02376 0.42112 0.19678 0.36656 1.15916 0.83111 0.82272 0.75237 0.96629 0.97864 1.16683 0.13482 0.15319 0.49660 1.17438 0.81409 0.76560 0.29665 0.80517 0.95659 0.81690 -0.10212 -0.20799 0.19445 1.17437 0.81405 0.75877 0.35614 0.90880 0.92007 0.76901 -0.13229 -0.25178 0.20217 1.17431 0.81409 0.74793 0.52970 0.92666 0.91916 0.79901 0.13720 0.13705 0.26482 1.17432 0.81405 0.75102 0.54380 0.94551 0.93022 0.76470 0.05614 0.12571 0.22929 1.17437 0.81404 0.75312 0.52915 0.92417 0.93110 0.77209 0.13986 0.14187 0.24431 1.17436 0.81400 0.75076 0.55736 0.92666 0.93653 0.76588 0.05426 0.14913 0.24505 1.17416 0.81430 0.72438 0.72292 0.88497 0.93736 0.92777 0.14967 0.25789 0.22873 1.17448 0.81410 0.78918 0.21726 0.89362 0.86324 0.75344 0.00906 0.03678 0.16456 1.17421 0.81415 0.71103 0.85649 0.89735 0.95474 0.85109 0.17752 0.34631 0.12991 0.52063 0.25669 0.50342 0.18862 0.51995 0.24375 0.51870 0.24429 0.49976 0.20108 0.51076 0.25755 0.51429 0.26240 0.51078 0.25775 0.49658 0.18643 0.50798 0.21880 0.51318 0.39646 -1.3224 3.7871 -0.9484 4.1219 -76.8587 -74.1055 -81.4661 8.3668 -6.5050 -0.6082 0.6181 3.3713 -3.9893 8.3668 -6.5050 -0.6082 -148.3492 -0.9536 -23.1934 -37.9396 1.3577 -34.0166 -22.4727 -4.0185 -5.5968 2.7048 -4170.9158 -469.7086 -242.6453 -118.5382 -240.0063 -48.2656 -28.9660 -89.8813 -15.1569 -732.4841 -720.1273 -124.5954 -1.0447 -22.2218 -7.7879 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.1674 AuxInfo=1/0/N:10,8,9,6,7,12,5,4,11,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:23SO1NC3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;s3;;s4;s4;s5s6;s5s7;s5;s2s3;s1s11;s6;s7;s8;s9;s3;s10;s10;s10;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.545821 0.000000 3.596946 2.353993 0.000000 4.856701 3.002645 1.427432 0.000000 7.573219 5.380514 4.287276 2.861251 0.000000 5.756743 4.398514 2.433547 1.419168 2.462921 0.000000 5.557353 2.927059 2.504748 1.420575 2.476756 2.451145 0.000000 7.053056 5.396304 3.735198 2.454464 1.417673 1.409629 2.828300 0.000000 6.887836 4.287343 3.772604 2.441819 1.419269 2.805284 1.409379 2.426518 0.000000 9.050733 6.791781 5.805884 4.379884 1.518665 3.859756 3.865317 2.561261 2.557521 0.000000 2.864221 1.264687 1.396359 2.545269 5.305288 3.775022 3.078625 4.989168 4.483165 6.802525 0.000000 1.904700 2.449817 2.447010 3.837443 6.685352 4.839806 4.579057 6.177318 5.971470 8.199953 1.529456 0.000000 5.651242 4.908529 2.646530 2.186354 3.451852 1.098384 3.448866 2.173300 3.903636 4.733569 4.040177 4.797465 0.000000 5.274876 2.210444 2.747915 2.175079 3.467206 3.437790 1.091267 3.919544 2.185486 4.742340 2.786778 4.306764 4.348131 0.000000 7.825280 6.429594 4.600628 3.442102 2.178432 2.167845 3.924583 1.096337 3.425479 2.771297 5.924280 7.001084 2.488024 5.015800 0.000000 7.563812 4.711822 4.659852 3.429676 2.176325 3.902357 2.160956 3.423381 1.097107 2.757903 5.156596 6.680362 5.000724 2.501854 4.337053 0.000000 3.554050 3.228142 1.023185 2.077204 4.778308 2.535287 3.380515 3.941965 4.519009 6.271910 2.065892 2.508412 2.298179 3.750899 4.620602 5.488958 0.000000 9.298318 7.094620 6.296704 4.890052 2.180368 4.508295 4.221725 3.294894 2.884174 1.106351 7.204227 8.624808 5.409469 4.984185 3.541300 2.821274 6.823351 0.000000 9.557307 7.558044 6.288472 4.898923 2.180742 4.076338 4.656683 2.669154 3.475680 1.103620 7.416932 8.728989 4.755255 5.622788 2.417667 3.828479 6.598766 1.784294 0.000000 9.644955 7.075865 6.297756 4.890041 2.180353 4.509456 4.219798 3.296732 2.881669 1.106317 7.200333 8.637402 5.411064 4.980162 3.544354 2.816459 6.826785 1.778543 1.784321 0.000000 2.415206 2.606762 3.319595 4.632984 7.422688 5.735712 5.176155 7.030722 6.581522 8.920100 2.149258 1.099497 5.763597 4.718590 7.898933 7.180190 3.500430 9.345766 9.516738 9.261618 0.000000 2.489277 3.321299 2.606751 4.016951 6.856567 4.758709 5.003619 6.151428 6.335396 8.370431 2.212716 1.103406 4.491227 4.929162 6.854093 7.153211 2.259399 8.899023 8.782021 8.819178 1.797114 0.000000 1.387128 3.927055 3.197191 4.303951 6.875278 4.943750 5.192094 6.211536 6.403583 8.318075 3.025628 2.474759 4.725175 5.166943 6.875700 7.189290 2.955273 8.556827 8.712613 9.024553 3.369459 2.735035 0.000000 2.3714068 0.3155489 0.2960727 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= 145 145 145 145 145 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 24155 LenC2= 4397 LenP2D= 14831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.66D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 145 145 145 145 145 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -876.624649883249 -876.568252987710 0.056396895539 -876.776525586281 -0.208272598571 -876.829977224713 -0.053451638432 -876.881319683608 -0.051342458895 -876.882701341062 -0.001381657455 -876.882897715902 -0.000196374840 -876.882951105472 -0.000053389570 -876.882953811091 -0.000002705620 -876.882966735781 -0.000012924689 -876.882966852896 -0.000000117116 -876.882966862141 -0.000000009244 -876.882966931565 -0.000000069424 -876.882966938391 -0.000000006826 -876.882966938744 -0.000000000352 -876.882966938801 -0.000000000057 -876.882966938804 -0.000000000004 -876.882966939 17 8.740499856239e+02 -3.523091496360e+03 1.041375487442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.20280186e-01 1.48996118e+00 -3.73112954e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.032404563 -0.006137808 0.028512608 -0.007347401 -0.073569728 0.002831080 -0.003662606 -0.007196983 0.001054312 0.018031232 0.008365092 -0.001674673 -0.007375749 -0.000744626 0.000710044 0.003177364 0.000303692 -0.000376432 0.008323649 -0.015891389 0.000748566 -0.002365485 0.004304939 -0.000085844 -0.002236226 -0.000080064 0.000207742 -0.011492618 -0.001578240 0.001234075 -0.003954494 0.067867573 -0.014008564 0.003146328 -0.006118324 -0.029877211 0.004036802 0.006393516 -0.000883382 -0.001610454 0.004810625 -0.000343049 -0.003589341 0.003167826 0.000098761 -0.001869757 -0.003882746 0.000502887 0.002497585 0.001068921 -0.000786547 -0.001640794 -0.002866316 0.003495494 -0.001116733 0.004419493 -0.000241503 -0.002221658 -0.003343825 -0.002613484 -0.006927126 0.004519889 0.007582095 -0.002859109 0.002803598 0.002154223 -0.011347970 0.013384884 0.001758803 0.073569728 0.014649933 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -876.895387987951 -876.895477479843 -0.000089491892 -876.895470916086 0.000006563757 -876.895479391171 -0.000008475085 -876.895455809788 0.000023581382 -876.895455704853 0.000000104936 -876.895455969048 -0.000000264196 -876.895456013971 -0.000000044922 -876.895456064859 -0.000000050889 -876.895456065542 -0.000000000682 -876.895456065599 -0.000000000058 -876.895456065606 -0.000000000007 -876.895456066 12 8.734120253558e+02 -3.494528800466e+03 1.027428515456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.094947 -18.746427 -14.054950 -10.017984 -9.959020 -9.950094 -9.917301 -9.915827 -9.910617 -9.905731 -9.903181 -9.894628 -7.696408 -5.719922 -5.715409 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1.062476 1.076277 1.095860 1.116417 1.180460 1.193456 1.254264 1.283796 1.351896 1.414883 1.458312 1.676553 5.102567 5.131761 5.137806 7.309513 22.291577 22.408029 22.540120 22.571614 22.583934 22.609736 22.652552 22.701994 22.777457 31.482872 41.538826 191.531143 121.096296 29.117362 22.044835 15.958256 15.957094 15.955992 15.956582 15.954770 15.955226 15.954805 15.954354 15.956143 18.391853 17.452233 17.458828 17.474523 2.451037 2.116935 1.535300 1.728600 1.671976 1.599165 1.773273 1.766771 1.492204 1.578317 1.559679 1.296489 1.421303 1.272977 1.308678 1.365376 1.331486 1.378567 1.213932 0.945873 1.713016 1.788545 1.195376 1.390674 1.507391 1.374859 1.748462 1.609263 1.136909 2.090511 2.167593 1.536323 2.019089 1.367739 1.715077 1.488961 1.972183 1.337631 1.252289 1.674771 1.136625 1.348137 1.517195 1.299273 1.447154 1.203219 1.256709 1.471328 0.900380 1.160909 1.389669 1.542906 1.166812 1.504008 1.745169 1.308773 1.175962 1.371051 1.199849 1.681207 1.605456 1.356213 1.362301 1.670005 1.434574 1.825871 2.047020 1.746126 2.570907 1.686513 1.507424 2.167909 1.822788 1.689848 1.694300 2.409981 2.585274 1.974384 2.434027 2.172588 2.722034 2.425359 2.218717 2.571942 2.302602 2.413491 3.391605 2.708457 1.956139 2.306412 2.599639 2.206130 2.533689 2.659848 2.716596 2.601558 2.425382 3.082314 3.019672 2.923519 2.941221 2.842380 3.065963 2.865986 2.983936 2.852467 2.528631 2.629994 2.728437 2.781135 2.691427 2.585626 2.693016 2.634659 2.802314 3.615980 3.224671 5.027444 13.840947 13.888673 13.876899 29.662477 57.410195 57.406946 57.412125 57.407640 57.385682 57.400473 57.383328 57.396904 57.382180 80.072287 105.846089 495.070392 8.734120253558D+02 PT866.400S 2018-04-17T15:03:17.000+02:00 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 S O N C C C C C C C C C H H H H H H H H H H H 0.062493 -0.204461 -0.461735 0.486283 0.480701 -0.449933 -0.334761 -0.424091 -0.373989 -0.822146 0.284264 -0.912785 0.222678 0.307959 0.236302 0.237012 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0.50774 0.26004 0.51139 0.26639 0.50776 0.26020 0.50387 0.18274 0.50969 0.23089 0.49549 0.41201 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 S O N C C C C C C C C C H H H H H H H H H H H 0.023010 -0.239388 -0.442935 0.485241 0.453112 -0.440518 -0.343702 -0.402826 -0.350878 -0.808095 0.281659 -0.855248 0.215286 0.307092 0.231501 0.231206 0.303708 0.232219 0.222217 0.232040 0.313384 0.259412 0.092503 0.00000 -8.28294955e-01 1.55486445e+00 -3.44628012e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1053 3.9521 -0.8760 4.5627 -78.9058 -75.5596 -81.0695 8.8039 -6.2088 -0.8400 -0.3941 2.9520 -2.5579 8.8039 -6.2088 -0.8400 -175.8696 -0.9159 -20.2043 -47.0471 1.2896 -31.4229 -23.2774 -3.1256 -6.4556 3.2952 -4440.1950 -484.2532 -246.5409 -135.3247 -246.8326 -63.7194 -29.5603 -93.9880 -11.2347 -794.6046 -752.9488 -127.2337 1.0847 -28.6118 -9.9512 0 -876.8954561 7.329E-9 5.782E-5 -0.2930362,2.1947653,-1.9017291,6.5454877,-4.6160929,-0.6244917 C01 [X(C9H11N1O1S1)] -0.828295 1.5548644 -0.344628 @ 0.000111157 -0.000086726 -0.000118975 -0.000004800 -0.000080298 0.000027992 -0.000106889 0.000002932 -0.000027701 0.000127609 0.000036753 -0.000029914 -0.000028819 -0.000027143 0.000000471 -0.000063035 -0.000029483 0.000007234 0.000026432 -0.000025893 0.000011043 0.000057842 0.000013382 0.000005212 -0.000005222 0.000048465 -0.000004749 -0.000053110 -0.000010390 0.000007654 -0.000172742 -0.000018893 -0.000052344 0.000224487 0.000056688 0.000169379 0.000015713 0.000019282 -0.000007392 -0.000024302 -0.000000318 -0.000002812 -0.000003031 0.000017706 -0.000001842 -0.000003865 -0.000015727 0.000002405 0.000053497 -0.000015250 0.000011561 0.000008481 -0.000000201 0.000004755 0.000013796 0.000029292 -0.000002531 0.000006177 -0.000002193 -0.000003459 -0.000017355 -0.000007156 -0.000013063 -0.000068485 0.000025028 -0.000008513 -0.000093537 0.000070144 0.000025588 170.1674 AuxInfo=1/0/N:10,8,9,6,7,12,5,4,11,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:23SO1NC3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;s3;;s4;s4;s5s6;s5s7;s5;s2s3;s1s11;s6;s7;s8;s9;s3;s10;s10;s10;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000294418 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H11NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.1674 0 1 AuxInfo=1/0/N:10,8,9,6,7,12,5,4,11,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:23SO1NC3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;s3;;s4;s4;s5s6;s5s7;s5;s2s3;s1s11;s6;s7;s8;s9;s3;s10;s10;s10;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16568.inp" -scrdir="/scratch/" chk=000294418-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 000294418 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 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 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 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 (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| 0.000282 0.000067 0.171450 0.035913 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.024572e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 716.7928042686 150 344 150 48 48 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 23 23 23 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 0 170.1674 AuxInfo=1/0/N:10,8,9,6,7,12,5,4,11,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:23SO1NC3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;s3;;s4;s4;s5s6;s5s7;s5;s2s3;s1s11;s6;s7;s8;s9;s3;s10;s10;s10;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.545822 0.000000 3.596946 2.353994 0.000000 4.856701 3.002644 1.427431 0.000000 7.573218 5.380514 4.287276 2.861250 0.000000 5.756742 4.398514 2.433546 1.419168 2.462921 0.000000 5.557353 2.927058 2.504748 1.420576 2.476756 2.451145 0.000000 7.053056 5.396304 3.735197 2.454464 1.417673 1.409629 2.828301 0.000000 6.887836 4.287343 3.772604 2.441819 1.419269 2.805284 1.409380 2.426519 0.000000 9.050732 6.791780 5.805883 4.379883 1.518665 3.859755 3.865316 2.561260 2.557520 0.000000 2.864221 1.264687 1.396359 2.545269 5.305287 3.775021 3.078625 4.989168 4.483165 6.802524 0.000000 1.904700 2.449817 2.447010 3.837443 6.685351 4.839806 4.579057 6.177318 5.971470 8.199952 1.529456 0.000000 5.651242 4.908530 2.646530 2.186355 3.451852 1.098384 3.448866 2.173300 3.903636 4.733569 4.040177 4.797465 0.000000 5.274875 2.210444 2.747915 2.175078 3.467206 3.437789 1.091266 3.919544 2.185486 4.742340 2.786778 4.306763 4.348131 0.000000 7.825280 6.429594 4.600628 3.442102 2.178432 2.167845 3.924583 1.096337 3.425480 2.771297 5.924280 7.001084 2.488024 5.015801 0.000000 7.563812 4.711822 4.659852 3.429677 2.176325 3.902358 2.160955 3.423382 1.097108 2.757902 5.156596 6.680362 5.000724 2.501854 4.337054 0.000000 3.554050 3.228142 1.023185 2.077204 4.778308 2.535287 3.380515 3.941965 4.519009 6.271909 2.065892 2.508411 2.298180 3.750898 4.620602 5.488958 0.000000 9.298317 7.094619 6.296703 4.890052 2.180368 4.508294 4.221724 3.294894 2.884173 1.106350 7.204226 8.624808 5.409468 4.984185 3.541300 2.821274 6.823351 0.000000 9.557307 7.558044 6.288472 4.898923 2.180743 4.076338 4.656683 2.669155 3.475680 1.103620 7.416932 8.728989 4.755255 5.622788 2.417667 3.828480 6.598767 1.784293 0.000000 9.644954 7.075864 6.297756 4.890041 2.180353 4.509456 4.219797 3.296732 2.881669 1.106317 7.200333 8.637401 5.411064 4.980162 3.544355 2.816459 6.826785 1.778542 1.784321 0.000000 2.415206 2.606762 3.319596 4.632984 7.422688 5.735712 5.176155 7.030722 6.581522 8.920099 2.149258 1.099497 5.763597 4.718589 7.898933 7.180190 3.500430 9.345765 9.516738 9.261618 0.000000 2.489277 3.321299 2.606751 4.016951 6.856566 4.758709 5.003619 6.151428 6.335396 8.370431 2.212716 1.103406 4.491227 4.929162 6.854093 7.153211 2.259398 8.899022 8.782021 8.819178 1.797114 0.000000 1.387127 3.927055 3.197191 4.303951 6.875278 4.943750 5.192095 6.211536 6.403583 8.318075 3.025628 2.474759 4.725175 5.166943 6.875700 7.189290 2.955273 8.556827 8.712613 9.024553 3.369459 2.735035 0.000000 C9H11NOS 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 0 170.1674 AuxInfo=1/0/N:10,8,9,6,7,12,5,4,11,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:23SO1NC3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;s3;;s4;s4;s5s6;s5s7;s5;s2s3;s1s11;s6;s7;s8;s9;s3;s10;s10;s10;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.3714062 0.3155489 0.2960728 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= 4851 NPrTT= 24155 LenC2= 4397 LenP2D= 14831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.66D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 145 145 145 145 145 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -876.641749990372 -876.522211907517 0.119538082855 -876.776010116716 -0.253798209199 -876.837757461963 -0.061747345248 -876.892508437172 -0.054750975208 -876.895084107511 -0.002575670339 -876.895405994966 -0.000321887456 -876.895492895292 -0.000086900326 -876.895497215902 -0.000004320609 -876.895432865818 0.000064350084 -876.895432953282 -0.000000087464 -876.895433020340 -0.000000067058 -876.895433083109 -0.000000062769 -876.895433091509 -0.000000008400 -876.895433092044 -0.000000000535 -876.895433092094 -0.000000000050 -876.895433092109 -0.000000000015 -876.895433092 17 8.734121494651e+02 -3.494529008787e+03 1.027428621961e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 402653184 MDV= 338431566 LenX= 338431566 LenY= 338408625 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861800. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.80D-15 1.39D-09 XBig12= 3.83D+02 1.42D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.80D-15 1.39D-09 XBig12= 8.50D+01 2.29D+00. 69 vectors produced by pass 2 Test12= 6.80D-15 1.39D-09 XBig12= 4.07D-01 7.33D-02. 69 vectors produced by pass 3 Test12= 6.80D-15 1.39D-09 XBig12= 2.48D-04 1.51D-03. 47 vectors produced by pass 4 Test12= 6.80D-15 1.39D-09 XBig12= 3.82D-08 1.67D-05. 8 vectors produced by pass 5 Test12= 6.80D-15 1.39D-09 XBig12= 3.20D-12 1.99D-07. 2 vectors produced by pass 6 Test12= 6.80D-15 1.39D-09 XBig12= 9.37D-16 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 333 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.892 -5.125 116.185 4.327 3.134 74.959 315.537 -24.272 257.640 10.389 12.947 123.738 (Enter /mnt/data/applications/G09/g09/l716.exe) PT732.800S 2018-04-23T02:18:39.000+02:00 -88.09495 -18.74643 -14.05496 -10.01799 -9.95901 -9.95009 -9.91729 -9.91582 -9.91061 -9.90572 -9.90317 -9.89462 -7.69641 -5.71992 -5.71541 -5.70434 -0.96065 -0.87328 -0.78009 -0.73682 -0.70131 -0.68074 -0.64329 -0.61240 -0.57573 -0.55129 -0.52152 -0.49474 -0.44957 -0.42788 -0.41391 -0.41061 -0.40109 -0.38565 -0.37814 -0.37508 -0.35864 -0.35641 -0.34169 -0.32454 -0.31919 -0.30293 -0.30183 -0.26890 -0.23045 -0.22490 -0.20442 -0.19770 -0.06887 -0.04257 -0.02167 -0.00405 0.02461 0.04194 0.08440 0.09621 0.09874 0.12095 0.12663 0.13143 0.13517 0.15063 0.15438 0.16540 0.17919 0.18121 0.18878 0.20244 0.21570 0.24506 0.24586 0.26204 0.26554 0.27422 0.27995 0.29149 0.30864 0.30926 0.31923 0.32688 0.33755 0.35568 0.35824 0.36475 0.37662 0.39340 0.39668 0.40532 0.41156 0.41601 0.43600 0.43874 0.46944 0.48279 0.48877 0.49566 0.50834 0.51423 0.54848 0.56508 0.58380 0.60764 0.62301 0.63262 0.65812 0.68760 0.70330 0.73712 0.74973 0.78121 0.80774 0.82742 0.85607 0.89047 0.91821 0.93403 0.93904 0.97484 0.97802 0.98880 1.03360 1.04061 1.06248 1.07627 1.09587 1.11640 1.18047 1.19347 1.25426 1.28380 1.35190 1.41486 1.45830 1.67654 5.10254 5.13175 5.13780 7.30949 22.29159 22.40803 22.54013 22.57163 22.58393 22.60974 22.65256 22.70201 22.77747 31.48286 41.53882 191.53114 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 S O N C C C C C C C C C H H H H H H H H H H H 0.023001 -0.239377 -0.442847 0.485185 0.453276 -0.440536 -0.343680 -0.402850 -0.350878 -0.808087 0.281562 -0.855183 0.215279 0.307070 0.231489 0.231170 0.303709 0.232198 0.222194 0.232031 0.313379 0.259391 0.092502 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O N C C C C C C C C C 0.115503 -0.239377 -0.139138 0.485185 0.453276 -0.225257 -0.036610 -0.171361 -0.119707 -0.121664 0.281562 -0.282413 0.00000 7.72071531e-01 -1.54680243e+00 -4.83680237e-01 1.95892317e+02 -5.12451875e+00 1.16184815e+02 4.32707641e+00 3.13414658e+00 7.49585267e+01 -34.8874 -11.2227 -0.0006 0.0008 0.0022 1.6979 6.1955 33.1379 44.3746 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -34.5896 32.9996 44.3543 73.1191 118.1148 137.5966 169.5095 212.7201 290.4195 313.7637 353.1764 376.6290 409.2085 481.6731 515.9106 561.3022 632.6298 635.2835 655.4186 717.3508 725.5531 766.7725 789.0782 820.6098 837.0222 856.2703 935.1061 942.3770 971.7482 989.5084 991.7672 1009.9747 1047.5334 1124.0932 1129.4505 1192.9379 1222.4963 1227.6300 1253.2003 1261.8290 1312.9977 1366.8902 1398.9024 1409.7526 1436.8586 1469.8194 1471.2314 1502.0846 1510.4416 1595.7731 1624.5599 1627.6917 2425.9947 2976.2906 3030.7818 3053.9953 3083.0969 3104.6366 3125.7605 3132.8026 3139.2558 3194.5808 3519.8658 1.0368 4.5241 5.5428 5.1179 1.3628 4.3788 2.6609 5.5730 4.2431 3.5024 3.9124 3.3111 2.9341 3.6025 2.5844 5.9946 5.0585 1.2740 4.9602 2.9847 2.7727 4.6481 1.7242 1.4802 4.0499 1.2951 5.8861 1.3562 1.6619 1.4191 1.3247 2.8127 1.5427 1.3119 1.2823 1.1160 2.7117 2.2619 1.2016 2.0116 1.4128 4.7137 1.2370 3.7177 1.1274 1.0465 1.1637 1.7593 2.8667 5.3681 5.4162 6.4558 1.0384 1.0372 1.0635 1.0976 1.0987 1.0883 1.0910 1.1017 1.0955 1.0944 1.0763 0.0007 0.0029 0.0064 0.0161 0.0112 0.0488 0.0450 0.1486 0.2109 0.2031 0.2875 0.2767 0.2895 0.4924 0.4053 1.1128 1.1928 0.3030 1.2554 0.9049 0.8600 1.6101 0.6325 0.5873 1.6717 0.5595 3.0325 0.7096 0.9246 0.8187 0.7677 1.6904 0.9974 0.9767 0.9637 0.9357 2.3877 2.0084 1.1118 1.8870 1.4350 5.1890 1.4262 4.3532 1.3714 1.3321 1.4841 2.3387 3.8534 8.0541 8.4219 10.0773 3.6009 5.4135 5.7557 6.0317 6.1532 6.1804 6.2802 6.3706 6.3611 6.5804 7.8564 0.6494 1.3558 0.7100 1.5133 23.5940 6.7788 8.2373 1.7544 1.5638 2.3498 1.4397 0.8928 0.0067 15.1996 38.7314 0.6091 2.6024 47.9755 16.1006 0.9298 1.5080 3.0425 1.8514 58.2102 0.8032 23.9851 2.7927 3.5159 3.3920 0.7228 4.7493 2.7540 11.5729 62.7110 23.4235 0.2946 3.4476 6.7698 6.0088 19.9851 24.4570 102.1481 2.8672 25.8475 34.9489 12.8198 63.9328 73.9387 245.8454 50.0765 155.4694 4.4297 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