Gaussian 09 GINC-KIMIK2027 CBGUSER 000179275 EM64L-G09RevD.01 8-Oct-2017 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 259.5999999999999 0 1 AuxInfo=1/0/N:14,12,13,11,10,9,16,15,1,6,8,5,7,3,4,2/E:(2,3)(4,5)(7,8)(10,12)(11,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1,14.1,15.1/rA:21ClSO1O1OOO1O1C3C3C3C3C3C3C3C3HHHHH/rB:s1;s2;s2;;;;;s2;;;s9s11;s9s10;s10s11;s5s7s10;s6s8s11;s12;s13;s14;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32744.inp" -scrdir="/scratch/" chk=000179275.chk nprocshared=4 mem=7GB #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 000179275 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 32 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 5 5 6 6 7 8 9 9 10 10 10 11 11 11 12 13 14 2 3 4 9 15 20 16 21 15 16 12 13 13 14 15 12 14 16 17 18 19 2.1068 1.4252 1.4252 1.7204 1.3755 0.999 1.3755 0.999 1.2073 1.2073 1.3999 1.3999 1.4034 1.404 1.4805 1.4034 1.404 1.4805 1.1042 1.1042 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 15 16 2 2 12 13 13 14 12 12 14 9 9 11 9 9 10 10 10 11 5 5 7 6 6 8 2 2 2 2 2 2 5 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 9 4 9 9 20 21 12 13 13 14 15 15 14 16 16 11 17 17 10 18 18 11 19 19 7 10 10 8 11 11 105.3171 105.3189 98.4365 123.1351 110.6755 110.6744 112.3996 112.3995 119.8113 119.8118 120.3766 120.3908 121.2889 118.3202 120.3907 121.2889 118.3203 119.7159 120.9027 119.3808 119.7158 120.9033 119.3803 119.4096 120.2951 120.2953 120.4327 110.809 128.7583 120.4327 110.8089 128.7583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 3 4 4 20 20 21 21 2 2 13 13 2 2 12 12 14 14 15 15 13 13 15 15 13 13 14 14 14 14 16 16 12 12 16 16 12 12 14 14 2 2 2 2 2 2 5 5 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 15 15 16 16 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 12 13 12 13 12 13 7 10 8 11 11 17 11 17 10 18 10 18 9 18 9 18 11 19 11 19 5 7 5 7 9 17 9 17 10 19 10 19 6 8 6 8 -89.9512 89.868 160.0862 -20.0946 20.013 -160.1678 0.1369 -179.9034 -0.1371 179.9021 179.6606 -0.6361 -0.1575 179.5458 -179.6605 0.6372 0.1577 -179.5447 0.0312 179.7382 179.9349 -0.3581 -0.2175 179.8466 179.876 -0.0599 -0.3465 179.609 179.5592 -0.4854 -0.0315 -179.7394 -179.9348 0.3573 0.2176 -179.8464 -179.8763 0.0597 0.3341 -179.6226 -179.5711 0.4721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 126 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 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33245 LenC2= 5670 LenP2D= 18476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.89D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01022 0.01024 0.01344 0.01424 0.01716 0.01743 0.01839 0.02014 0.02016 0.02035 0.02045 0.02047 0.02064 0.02069 0.02277 0.06054 0.10293 0.14023 0.14328 0.15938 0.15998 0.16000 0.16000 0.17322 0.19174 0.23386 0.23495 0.23665 0.24874 0.24998 0.25000 0.25000 0.25000 0.25000 0.25003 0.25592 0.28218 0.28455 0.33225 0.33279 0.33420 0.34516 0.36291 0.41519 0.41544 0.44977 0.45072 0.45512 0.45558 0.47152 0.47867 0.49239 0.49940 0.50852 0.99744 1.01257 1.07910 RFO step: Lambda=-3.99041265D-06. 1 2 0.00100781 0.00000086 0.00000079 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 4.56815 3.05280 3.05280 3.57641 2.63719 1.87913 2.63718 1.87913 2.36291 2.36291 2.64502 2.64502 2.67999 2.67300 2.82493 2.67998 2.67300 2.82493 2.06683 2.06683 2.06961 1.87869 1.87871 1.72224 2.13159 1.90401 1.90402 1.91958 1.91959 2.04994 2.04997 2.18319 2.09946 2.11621 2.06750 2.09949 2.11625 2.06744 2.04026 2.13499 2.10786 2.04028 2.13499 2.10784 2.10366 2.08978 2.08974 2.14764 1.95167 2.18387 2.14765 1.95168 2.18385 -1.57797 1.57738 2.74762 -0.38022 0.37966 -2.74819 0.00179 -3.14044 -0.00175 3.14037 -3.11859 0.00979 0.00809 3.13648 3.11856 -0.00983 -0.00813 -3.13651 0.00608 3.13469 -3.13931 -0.01070 -0.00467 3.13854 3.14061 0.00064 0.00488 -3.13737 -3.14044 0.00050 -0.00601 -3.13462 3.13940 0.01079 0.00464 -3.13857 -3.14067 -0.00069 -0.00474 3.13739 3.14060 -0.00045 -0.00018 0.00045 0.00045 -0.00067 0.00021 0.00003 0.00021 0.00003 0.00039 0.00039 0.00013 0.00013 -0.00010 -0.00002 0.00011 -0.00010 -0.00002 0.00011 0.00005 0.00005 0.00000 0.00013 0.00013 0.00004 -0.00024 0.00000 0.00000 -0.00013 -0.00013 0.00014 0.00013 -0.00027 0.00006 -0.00002 -0.00004 0.00006 -0.00002 -0.00004 0.00012 -0.00011 -0.00001 0.00012 -0.00011 -0.00001 -0.00009 0.00005 0.00005 0.00026 -0.00017 -0.00009 0.00026 -0.00017 -0.00009 -0.00001 0.00001 -0.00017 -0.00015 0.00015 0.00017 -0.00003 0.00003 0.00002 -0.00003 0.00003 0.00000 0.00002 -0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00001 -0.00003 0.00001 -0.00003 0.00003 -0.00003 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00002 -0.00003 0.00002 -0.00003 -0.00014 0.00083 0.00083 -0.00093 0.00017 0.00011 0.00017 0.00011 -0.00005 -0.00005 0.00002 0.00002 0.00008 0.00003 0.00035 0.00008 0.00003 0.00035 -0.00001 -0.00001 0.00000 0.00027 0.00027 -0.00069 -0.00012 0.00008 0.00008 0.00055 0.00055 0.00006 0.00005 -0.00010 -0.00012 0.00014 -0.00002 -0.00012 0.00014 -0.00002 0.00012 -0.00010 0.00000 0.00012 -0.00010 0.00000 0.00013 -0.00006 -0.00006 -0.00010 0.00031 -0.00022 -0.00010 0.00031 -0.00021 0.00013 -0.00011 0.00011 -0.00012 0.00015 -0.00009 -0.00006 -0.00002 0.00007 0.00001 -0.00105 -0.00020 -0.00080 0.00005 0.00105 0.00021 0.00080 -0.00005 -0.00063 0.00020 -0.00064 0.00019 0.00053 -0.00027 0.00055 -0.00026 0.00013 0.00017 0.00012 0.00015 0.00064 -0.00020 0.00064 -0.00019 -0.00054 0.00027 -0.00054 0.00026 -0.00011 -0.00017 -0.00011 -0.00016 -0.00113 0.00070 0.00069 -0.00281 0.00038 0.00008 0.00038 0.00008 0.00032 0.00032 0.00031 0.00031 -0.00027 -0.00009 0.00031 -0.00027 -0.00009 0.00031 0.00019 0.00019 0.00002 0.00123 0.00122 0.00029 -0.00185 -0.00020 -0.00019 -0.00075 -0.00075 0.00062 0.00061 -0.00124 0.00025 -0.00011 -0.00014 0.00025 -0.00011 -0.00014 0.00063 -0.00069 0.00003 0.00064 -0.00069 0.00003 -0.00054 0.00027 0.00027 0.00108 -0.00079 -0.00029 0.00108 -0.00079 -0.00029 -0.00033 0.00038 -0.00175 -0.00104 0.00108 0.00180 -0.00022 0.00030 0.00006 -0.00012 0.00162 -0.00023 0.00087 -0.00099 -0.00161 0.00024 -0.00086 0.00099 0.00109 -0.00073 0.00108 -0.00075 -0.00140 0.00033 -0.00138 0.00035 0.00018 0.00072 0.00017 0.00071 -0.00111 0.00072 -0.00108 0.00074 0.00141 -0.00033 0.00138 -0.00035 -0.00036 -0.00055 -0.00034 -0.00053 -0.00127 0.00153 0.00153 -0.00375 0.00055 0.00019 0.00055 0.00019 0.00027 0.00027 0.00033 0.00033 -0.00019 -0.00005 0.00066 -0.00019 -0.00005 0.00066 0.00019 0.00019 0.00002 0.00150 0.00149 -0.00040 -0.00197 -0.00012 -0.00011 -0.00020 -0.00020 0.00067 0.00066 -0.00134 0.00013 0.00003 -0.00016 0.00013 0.00003 -0.00016 0.00075 -0.00079 0.00003 0.00075 -0.00079 0.00003 -0.00041 0.00020 0.00020 0.00099 -0.00048 -0.00051 0.00098 -0.00048 -0.00050 -0.00020 0.00027 -0.00164 -0.00116 0.00123 0.00171 -0.00028 0.00028 0.00013 -0.00011 0.00057 -0.00043 0.00007 -0.00093 -0.00056 0.00044 -0.00006 0.00094 0.00046 -0.00054 0.00043 -0.00056 -0.00086 0.00006 -0.00084 0.00009 0.00031 0.00089 0.00029 0.00086 -0.00047 0.00052 -0.00044 0.00055 0.00087 -0.00006 0.00084 -0.00008 -0.00048 -0.00072 -0.00045 -0.00069 4.56688 3.05433 3.05433 3.57267 2.63774 1.87932 2.63773 1.87932 2.36318 2.36319 2.64535 2.64535 2.67980 2.67295 2.82559 2.67979 2.67295 2.82559 2.06701 2.06701 2.06962 1.88019 1.88021 1.72183 2.12962 1.90389 1.90391 1.91938 1.91939 2.05061 2.05064 2.18184 2.09959 2.11625 2.06734 2.09961 2.11628 2.06728 2.04101 2.13420 2.10789 2.04103 2.13419 2.10787 2.10325 2.08999 2.08995 2.14863 1.95119 2.18337 2.14863 1.95120 2.18335 -1.57817 1.57765 2.74598 -0.38138 0.38089 -2.74648 0.00151 -3.14016 -0.00162 3.14026 -3.11803 0.00936 0.00816 3.13554 3.11800 -0.00938 -0.00819 -3.13557 0.00654 3.13415 -3.13887 -0.01127 -0.00554 3.13860 3.13977 0.00072 0.00519 -3.13648 -3.14016 0.00136 -0.00648 -3.13410 3.13896 0.01135 0.00551 -3.13863 -3.13983 -0.00078 -0.00522 3.13668 3.14016 -0.00114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000670 0.000146 0.003174 0.001008 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.405762e-06 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 1 2 2 2 5 5 6 6 7 8 9 9 10 10 10 11 11 11 12 13 14 2 3 4 9 15 20 16 21 15 16 12 13 13 14 15 12 14 16 17 18 19 2.4174 1.6155 1.6155 1.8926 1.3955 0.9944 1.3955 0.9944 1.2504 1.2504 1.3997 1.3997 1.4182 1.4145 1.4949 1.4182 1.4145 1.4949 1.0937 1.0937 1.0952 -DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 1 1 3 3 4 15 16 2 2 12 13 13 14 12 12 14 9 9 11 9 9 10 10 10 11 5 5 7 6 6 8 2 2 2 2 2 2 5 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 9 4 9 9 20 21 12 13 13 14 15 15 14 16 16 11 17 17 10 18 18 11 19 19 7 10 10 8 11 11 107.6412 107.6424 98.6768 122.1312 109.0918 109.0922 109.9839 109.9844 117.4528 117.4547 125.0873 120.2905 121.2502 118.459 120.2918 121.2521 118.4558 116.8982 122.3258 120.7716 116.8994 122.3257 120.7705 120.5308 119.7358 119.7334 123.0508 111.8225 125.1267 123.0512 111.8232 125.1256 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 1 1 3 3 4 4 20 20 21 21 2 2 13 13 2 2 12 12 14 14 15 15 13 13 15 15 13 13 14 14 14 14 16 16 12 12 16 16 12 12 14 2 2 2 2 2 2 5 5 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 15 15 16 16 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 12 13 12 13 12 13 7 10 8 11 11 17 11 17 10 18 10 18 9 18 9 18 11 19 11 19 5 7 5 7 9 17 9 17 10 19 10 19 6 8 6 -90.4107 90.377 157.4271 -21.7852 21.7528 -157.4595 0.1026 -179.9341 -0.1003 179.9299 -178.6821 0.5612 0.4636 179.7069 178.6802 -0.5632 -0.4656 -179.7089 0.3485 179.6043 -179.8691 -0.6132 -0.2678 179.8249 179.9438 0.0365 0.2796 -179.7579 -179.934 0.0284 -0.3446 -179.6004 179.8743 0.6185 0.2658 -179.827 -179.9471 -0.0398 -0.2716 179.7594 179.9434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 259.5999999999999 AuxInfo=1/0/N:14,12,13,11,10,9,16,15,1,6,8,5,7,3,4,2/E:(2,3)(4,5)(7,8)(10,12)(11,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1,14.1,15.1/rA:21ClSO1O1OOO1O1C3C3C3C3C3C3C3C3HHHHH/rB:s1;s2;s2;;;;;s2;;;s9s11;s9s10;s10s11;s5s7s10;s6s8s11;s12;s13;s14;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.106789 0.000000 2.838341 1.425222 0.000000 2.838375 1.425227 2.506625 0.000000 5.780689 5.170935 4.860818 6.441194 0.000000 5.782638 5.170920 6.440815 4.860262 7.125791 0.000000 6.955585 6.357958 6.457399 7.408647 2.243128 6.521440 0.000000 6.956657 6.357952 7.408445 6.457107 6.521441 2.243128 5.262232 0.000000 2.908897 1.720354 2.592734 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AuxInfo=1/0/N:14,12,13,11,10,9,16,15,6,8,5,7,3,4,2;1/E:(2,3)(4,5)(7,8)(9,11)(10,12)(13,14);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.1,13.1,14.1,15.3;/rA:21Cl0S3O1O1OOO1O1C3C3C3C3C3C3C3C3HHHHH/rB:;s2;s2;;;;;s2;;;s9s11;s9s10;s10s11;s5s7s10;s6s8s11;s12;s13;s14;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.417359 0.000000 3.289431 1.615474 0.000000 3.289452 1.615472 2.827639 0.000000 6.110798 5.334594 4.991890 6.738272 0.000000 6.111522 5.334644 6.738175 4.991762 7.244675 0.000000 7.285158 6.520333 6.641020 7.657886 2.326885 6.532000 0.000000 7.285578 6.520312 7.657754 6.640914 6.531937 2.326884 5.142015 0.000000 3.287213 1.892557 2.862089 2.862095 4.149350 4.149402 4.839176 4.839152 0.000000 5.105311 4.142166 4.520147 5.232383 2.394416 4.850751 2.439102 4.310473 2.401360 0.000000 5.105603 4.142137 5.232283 4.520036 4.850745 2.394421 4.310556 2.439093 2.401343 2.456496 0.000000 3.964916 2.825482 4.095956 3.122953 5.055916 2.750694 5.145100 3.701171 1.399687 2.848405 1.418187 0.000000 3.964498 2.825510 3.123112 4.096077 2.750643 5.055933 3.701161 5.145030 1.399686 1.418190 2.848378 2.484058 0.000000 5.582696 4.657409 5.400586 5.400586 3.697399 3.697379 2.896830 2.896748 2.765030 1.414490 1.414492 2.456771 2.456755 0.000000 6.188216 5.361566 5.407849 6.586001 1.395541 6.176668 1.250397 5.221038 3.791247 1.494890 3.809274 4.342728 2.538820 2.500145 0.000000 6.188719 5.361562 6.585881 5.407723 6.176647 1.395534 5.221092 1.250400 3.791250 3.809246 1.494889 2.538840 4.342699 2.500106 4.997267 0.000000 4.007241 2.955192 4.429440 2.692800 6.121311 2.404333 6.219195 4.023143 2.189189 3.942084 2.189660 1.093719 3.473055 3.451526 5.436409 2.774030 0.000000 4.006493 2.955237 2.693125 4.429644 2.404233 6.121334 4.023086 6.219117 2.189186 2.189649 3.942055 3.473053 1.093717 3.451505 2.773973 5.436378 4.374249 0.000000 6.592361 5.752575 6.457691 6.457677 4.061279 4.061179 2.582221 2.582050 3.860219 2.176457 2.176433 3.446448 3.446454 1.095189 2.694662 2.694556 4.354410 4.354418 0.000000 7.006133 6.305481 5.869554 7.721303 0.994392 8.091262 2.419992 7.184803 5.141319 3.262215 5.701369 6.010290 3.743613 4.454220 1.971007 6.954272 7.085407 3.357188 4.632124 0.000000 7.006895 6.305537 7.721203 5.869436 8.091252 0.994391 7.184851 2.420000 5.141368 5.701360 3.262220 3.743664 6.010299 4.454187 6.954278 1.971006 3.357291 7.085421 4.632002 8.900279 0.000000 0.4449900 0.3003077 0.2035595 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= 178 178 178 179 179 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33245 LenC2= 5620 LenP2D= 18203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.98D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 178 178 178 178 178 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1615.39847631772 -1614.87076882869 0.527707489033 -1615.61510021830 -0.744331389606 -1615.64641208760 -0.031311869304 -1615.99687056130 -0.350458473700 -1616.03077667265 -0.033906111346 -1616.03865743758 -0.007880764933 -1616.04035560050 -0.001698162926 -1616.04040274550 -0.000047144999 -1616.04040582215 -0.000003076650 -1616.04052452550 -0.000118703343 -1616.04052467048 -0.000000144987 -1616.04052449980 0.000000170687 -1616.04052486875 -0.000000368956 -1616.04052488210 -0.000000013348 -1616.04052488377 -0.000000001672 -1616.04052488397 -0.000000000201 -1616.04052488402 -0.000000000050 -1616.04052488402 0.000000000001 -1616.04052488 19 1.612648035201e+03 -6.509429547287e+03 1.933594026651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626256. IVT= 124612 IEndB= 124612 NGot= 939524096 MDV= 788167349 LenX= 788167349 LenY= 788132312 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.64982883e-01 2.14784840e-03 9.30398903e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 16 8 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 0.016938399 -0.000061592 -0.079705581 -0.088239181 0.000173074 -0.076375548 0.069764785 -0.187348553 0.078073779 0.070574171 0.187079964 0.077962289 0.020515461 -0.020625091 0.000961428 0.020601763 0.020532231 0.000983727 -0.070516272 0.004867699 -0.003880749 -0.070536850 -0.004559272 -0.003897050 -0.070001297 0.000161369 -0.001150931 -0.004403682 0.003778572 0.000439962 -0.004418088 -0.003761505 0.000438752 0.012166628 0.014824978 0.000661267 0.012090924 -0.014874324 0.000651202 -0.009201954 0.000021404 -0.000862617 0.048100688 -0.003796688 0.002725211 0.048117057 0.003585367 0.002735187 -0.003182565 -0.005410442 -0.000141638 -0.003161578 0.005420283 -0.000133242 0.004610834 -0.000008259 0.000346813 0.000104977 0.006863100 0.000086804 0.000075781 -0.006862315 0.000080936 0.187348553 0.046248529 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1616.14270201633 -1616.14272919719 -0.000027180864 -1616.14268066170 0.000048535488 -1616.14273430838 -0.000053646675 -1616.14273783273 -0.000003524354 -1616.14273790043 -0.000000067703 -1616.14273791119 -0.000000010752 -1616.14273791274 -0.000000001553 -1616.14273791307 -0.000000000329 -1616.14273791305 0.000000000018 -1616.14273791309 -0.000000000043 -1616.14273791 11 1.610521693688e+03 -6.388615574415e+03 1.874979457244e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626256. IVT= 124612 IEndB= 124612 NGot= 939524096 MDV= 788167349 LenX= 788167349 LenY= 788132312 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.704973 -88.340424 -18.846038 -18.846037 -18.828911 -18.828909 -18.802293 -18.802293 -10.077101 -10.077086 -10.014306 -9.988413 -9.988406 -9.986326 -9.986307 -9.975758 -9.182163 -7.932311 -7.008319 -6.994598 -6.994573 -5.952629 -5.950245 -5.949011 -1.053204 -1.053090 -1.026944 -0.973736 -0.973702 -0.941412 -0.862414 -0.776546 -0.772362 -0.739391 -0.674304 -0.661368 -0.661092 -0.590112 -0.571341 -0.535370 -0.497182 -0.496488 -0.476641 -0.466563 -0.465194 -0.446444 -0.443812 -0.442553 -0.438691 -0.434390 -0.396689 -0.394741 -0.386190 -0.371494 -0.369199 -0.316196 -0.311802 -0.308054 -0.305244 -0.300286 -0.297080 -0.296635 -0.294685 -0.274884 -0.273142 -0.270693 -0.270299 -0.202158 -0.144956 -0.133858 -0.104528 -0.061284 -0.044052 -0.027636 -0.020935 0.006724 0.012868 0.058887 0.079855 0.107294 0.117805 0.118389 0.124379 0.144900 0.167958 0.177486 0.192525 0.205747 0.222325 0.226000 0.238135 0.242515 0.249873 0.257924 0.277932 0.294552 0.307787 0.314899 0.322471 0.331526 0.335708 0.357625 0.364346 0.368031 0.380995 0.400434 0.418368 0.421864 0.425290 0.438911 0.440557 0.457667 0.472391 0.497715 0.524053 0.538630 0.548899 0.564862 0.575603 0.586662 0.590020 0.601527 0.608838 0.620000 0.631461 0.631654 0.640979 0.670359 0.678629 0.692987 0.714884 0.722560 0.736568 0.755113 0.755406 0.766461 0.771386 0.781630 0.797980 0.806467 0.821213 0.831558 0.839349 0.841458 0.922730 0.961962 0.977503 0.988609 0.995308 1.065836 1.072383 1.106218 1.112515 1.259378 1.293428 1.317645 1.402356 1.426223 1.542395 1.564933 1.677594 1.691066 4.998507 5.021498 5.043139 5.866389 5.869664 5.899186 7.257177 8.520965 22.185063 22.419960 22.444136 22.522023 22.550262 22.637127 22.651104 22.722573 41.349626 41.371820 41.422245 41.429118 41.502938 41.507603 191.488370 217.372327 137.017401 121.098048 29.115988 29.116024 29.118045 29.118213 29.116934 29.116929 15.955641 15.957290 15.952642 15.953140 15.954227 15.952295 15.954190 15.953068 21.400032 18.405900 20.480980 20.499158 20.499098 17.467261 17.474065 17.477697 2.511753 2.514444 2.660147 2.844923 2.849265 2.885785 1.565873 1.951425 1.680719 2.905588 2.601643 1.724692 1.834420 1.853768 2.210338 1.599140 1.632233 1.617046 1.865192 1.568992 2.117235 2.661505 1.453479 2.362499 2.389142 1.573791 1.675987 1.548080 1.359531 2.342590 2.188743 2.000058 2.362163 2.282248 2.159202 1.864975 1.802088 2.290824 2.106845 2.296018 2.429583 2.491830 2.470781 3.084735 1.775942 1.937777 2.835794 2.428123 2.832316 2.836712 2.315454 1.647710 1.574533 1.955273 1.713019 2.135564 1.962139 1.694532 2.366831 1.328518 2.132618 1.989601 1.575218 1.297909 2.514629 1.852850 1.244953 1.244926 1.430554 1.377689 1.837511 1.962078 1.552340 1.487790 1.509765 2.083744 1.834389 2.016024 2.897839 2.445626 2.073117 2.964907 2.107456 1.740174 1.607981 1.711269 2.089310 2.195300 3.175712 2.793980 2.772838 2.384378 2.673824 3.463091 3.048706 2.690528 2.521097 2.267132 2.139275 2.657223 2.806112 2.669102 2.666504 2.370123 3.055282 2.988750 2.725264 2.910040 2.840993 2.929417 2.620005 2.590801 2.603130 2.979845 3.061072 2.836379 2.614456 2.757310 2.673490 3.016718 2.677335 2.938462 3.024825 3.012722 2.906386 3.219393 3.022705 2.986256 3.033454 2.724191 2.901372 4.744207 3.056384 4.758315 4.841225 4.819551 5.166404 5.173454 13.843420 13.838018 13.887800 16.514196 16.517927 16.539670 29.711205 34.688830 57.411611 57.409797 57.403018 57.402367 57.401137 57.393222 57.399854 57.384265 105.857801 105.855271 105.853718 105.853407 105.841700 105.841371 495.288872 561.551638 1.610521693688D+03 PT1215.700S Sun Oct 8 01:33:24 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl S O O O O O O C C C C C C C C H H H H H -0.093134 0.881604 -0.470389 -0.470426 -0.444384 -0.444382 -0.198408 -0.198411 -0.107379 0.306852 0.306861 -0.292644 -0.292476 -0.499006 0.125292 0.125295 0.326104 0.326089 0.314243 0.399350 0.399349 0.00000 -18.82891 -18.80229 -18.80229 -10.07710 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74389 1.22396 0.97458 1.01305 1.08912 0.94003 1.80143 1.80204 1.78194 0.22868 0.22846 0.23120 0.89243 0.90247 0.62704 1.01643 1.02193 0.66844 0.74109 1.22730 0.97848 1.00513 1.15185 0.63587 1.79748 1.79567 1.79699 0.20921 0.20785 0.21080 0.70583 0.69917 0.67664 0.47563 0.21768 0.57833 1.13292 0.85880 0.99161 1.01226 1.22279 0.91371 1.10267 0.47388 0.31981 0.41800 1.13292 0.85880 0.99161 1.01226 1.22193 0.91466 1.10259 0.47342 0.32032 0.41796 1.13234 0.85940 0.95199 0.89234 1.19244 0.99261 1.26553 0.42024 0.21345 0.51287 1.13234 0.85940 0.95199 0.89234 1.19229 0.99276 1.26553 0.42013 0.21356 0.51287 1.13256 0.85912 0.97910 0.86006 1.04947 1.30729 1.01116 0.20348 0.44992 0.36809 1.13256 0.85912 0.97910 0.86007 1.04957 1.30718 1.01116 0.20373 0.44967 0.36810 1.17446 0.81381 0.75138 0.61119 0.75395 0.96028 0.85367 -0.05500 -0.05966 0.26969 1.17435 0.81394 0.75838 0.43470 0.90807 0.90699 0.79625 -0.22619 -0.08987 0.23624 1.17435 0.81394 0.75838 0.43470 0.90824 0.90682 0.79625 -0.22679 -0.08926 0.23623 1.17439 0.81389 0.75696 0.60016 0.92585 0.96185 0.71875 0.04764 0.11778 0.17417 1.17439 0.81389 0.75697 0.60015 0.92547 0.96223 0.71874 0.04660 0.11881 0.17414 1.17441 0.81384 0.75708 0.63005 0.98763 0.91126 0.69687 0.20104 0.11536 0.17675 1.17461 0.81388 0.80585 0.22546 0.85933 0.85854 0.73202 0.10297 0.12819 0.16949 1.17461 0.81388 0.80585 0.22545 0.85878 0.85910 0.73201 0.10275 0.12841 0.16949 0.49929 0.16941 0.49929 0.16942 0.50122 0.17863 0.46798 0.13076 0.46798 0.13076 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl S O O O O O O C C C C C C C C H H H H H -0.187110 0.889000 -0.446453 -0.446461 -0.433214 -0.433206 -0.220244 -0.220250 -0.073789 0.287140 0.287132 -0.291440 -0.291396 -0.464296 0.129662 0.129668 0.331299 0.331292 0.320151 0.401259 0.401259 0.00000 -1.19501447e+00 2.65185815e-03 1.57414551e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0374 0.0067 0.4001 3.0637 -139.6361 -84.3733 -109.3536 0.1207 -0.4468 0.0106 -28.5151 26.7477 1.7674 0.1207 -0.4468 0.0106 -164.9133 0.6486 43.3435 -98.0466 -0.0641 14.5249 -65.8881 0.1438 8.9116 -0.0211 -4223.4849 -1431.7125 -493.3206 2.0717 122.7179 4.0415 -0.2468 148.9657 -0.7102 -1093.2018 -740.5392 -467.4100 -0.2981 27.2267 0.5911 0 -1616.1427379 8.455E-9 2.878E-4 -21.2002942,19.8862794,1.3140148,0.0897318,-0.3322151,0.0078958 C01 [X(C8H5Cl1O6S1)] -1.1950145 0.0026519 0.1574146 @ -0.000050200 0.000000300 0.000170555 -0.000934787 0.000002652 -0.000983705 0.000159084 -0.000307435 0.000365519 0.000160735 0.000305235 0.000365430 0.000367025 -0.000057784 -0.000010089 0.000367554 0.000056116 -0.000006879 -0.000395204 0.000128028 -0.000067622 -0.000395724 -0.000125826 -0.000063616 0.001216225 -0.000001993 0.000162068 0.000250761 0.000114244 0.000051042 0.000250506 -0.000115202 0.000054672 -0.000438427 -0.000026364 -0.000118549 -0.000438622 0.000027771 -0.000118107 -0.000135748 0.000000154 -0.000102185 0.000012182 -0.000159932 0.000124170 0.000013456 0.000160013 0.000114554 0.000065244 0.000014748 0.000031755 0.000065185 -0.000015254 0.000031856 0.000003752 0.000000085 0.000012957 -0.000071604 0.000013836 -0.000007252 -0.000071394 -0.000013393 -0.000006574 259.5999999999999 AuxInfo=1/0/N:14,12,13,11,10,9,16,15,6,8,5,7,3,4,2;1/E:(2,3)(4,5)(7,8)(9,11)(10,12)(13,14);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.1,13.1,14.1,15.3;/rA:21Cl0S3O1O1OOO1O1C3C3C3C3C3C3C3C3HHHHH/rB:;s2;s2;;;;;s2;;;s9s11;s9s10;s10s11;s5s7s10;s6s8s11;s12;s13;s14;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000179275 EM64L-G09RevD.01 8-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H5ClO6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 259.5999999999999 0 1 AuxInfo=1/0/N:14,12,13,11,10,9,16,15,6,8,5,7,3,4,2;1/E:(2,3)(4,5)(7,8)(9,11)(10,12)(13,14);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.1,13.1,14.1,15.3;/rA:21Cl0S3O1O1OOO1O1C3C3C3C3C3C3C3C3HHHHH/rB:;s2;s2;;;;;s2;;;s9s11;s9s10;s10s11;s5s7s10;s6s8s11;s12;s13;s14;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22020.inp" -scrdir="/scratch/" chk=000179275-Freq.chk nprocshared=4 mem=7GB #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 000179275 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 32 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001225 0.000295 0.008172 0.002893 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.418498e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1286.9717125204 186 428 186 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 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 0 259.5999999999999 AuxInfo=1/0/N:14,12,13,11,10,9,16,15,6,8,5,7,3,4,2;1/E:(2,3)(4,5)(7,8)(9,11)(10,12)(13,14);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.1,13.1,14.1,15.3;/rA:21Cl0S3O1O1OOO1O1C3C3C3C3C3C3C3C3HHHHH/rB:;s2;s2;;;;;s2;;;s9s11;s9s10;s10s11;s5s7s10;s6s8s11;s12;s13;s14;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.417358 0.000000 3.289430 1.615474 0.000000 3.289452 1.615471 2.827639 0.000000 6.110797 5.334594 4.991890 6.738271 0.000000 6.111522 5.334645 6.738176 4.991762 7.244676 0.000000 7.285158 6.520332 6.641020 7.657885 2.326885 6.532001 0.000000 7.285578 6.520312 7.657753 6.640913 6.531938 2.326884 5.142015 0.000000 3.287213 1.892556 2.862089 2.862094 4.149351 4.149402 4.839176 4.839152 0.000000 5.105310 4.142165 4.520146 5.232382 2.394417 4.850751 2.439103 4.310473 2.401359 0.000000 5.105603 4.142136 5.232282 4.520036 4.850745 2.394422 4.310555 2.439092 2.401343 2.456495 0.000000 3.964915 2.825482 4.095956 3.122952 5.055916 2.750695 5.145101 3.701171 1.399687 2.848405 1.418187 0.000000 3.964497 2.825509 3.123112 4.096077 2.750643 5.055933 3.701161 5.145029 1.399686 1.418189 2.848378 2.484058 0.000000 5.582696 4.657409 5.400587 5.400586 3.697399 3.697379 2.896830 2.896748 2.765030 1.414490 1.414492 2.456772 2.456756 0.000000 6.188216 5.361566 5.407849 6.586001 1.395542 6.176668 1.250397 5.221037 3.791247 1.494890 3.809273 4.342728 2.538820 2.500145 0.000000 6.188719 5.361562 6.585882 5.407724 6.176648 1.395534 5.221092 1.250399 3.791250 3.809246 1.494890 2.538841 4.342700 2.500107 4.997267 0.000000 4.007242 2.955192 4.429440 2.692800 6.121311 2.404333 6.219195 4.023142 2.189189 3.942083 2.189660 1.093718 3.473055 3.451526 5.436408 2.774030 0.000000 4.006492 2.955237 2.693125 4.429644 2.404233 6.121334 4.023087 6.219117 2.189186 2.189649 3.942055 3.473054 1.093717 3.451506 2.773974 5.436379 4.374249 0.000000 6.592361 5.752574 6.457691 6.457676 4.061279 4.061180 2.582220 2.582051 3.860219 2.176457 2.176433 3.446448 3.446454 1.095189 2.694661 2.694557 4.354410 4.354418 0.000000 7.006133 6.305481 5.869555 7.721303 0.994392 8.091263 2.419992 7.184804 5.141319 3.262215 5.701369 6.010290 3.743614 4.454220 1.971008 6.954272 7.085407 3.357189 4.632124 0.000000 7.006895 6.305537 7.721203 5.869436 8.091252 0.994391 7.184851 2.419999 5.141368 5.701360 3.262220 3.743664 6.010299 4.454187 6.954277 1.971005 3.357291 7.085421 4.632003 8.900279 0.000000 C8H5ClO6S 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 0 259.5999999999999 AuxInfo=1/0/N:14,12,13,11,10,9,16,15,6,8,5,7,3,4,2;1/E:(2,3)(4,5)(7,8)(9,11)(10,12)(13,14);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.1,13.1,14.1,15.3;/rA:21Cl0S3O1O1OOO1O1C3C3C3C3C3C3C3C3HHHHH/rB:;s2;s2;;;;;s2;;;s9s11;s9s10;s10s11;s5s7s10;s6s8s11;s12;s13;s14;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.4449900 0.3003077 0.2035595 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33245 LenC2= 5620 LenP2D= 18203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.98D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 178 178 178 178 178 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1615.45363179895 -1614.60064050930 0.852991289655 -1615.31189239408 -0.711251884781 -1609.21477716515 6.097115228927 -1615.69557682846 -6.480799663311 -1616.07513341314 -0.379556584683 -1616.11670374707 -0.041570333926 -1616.13624235000 -0.019538602926 -1616.14186825989 -0.005625909896 -1616.14261339616 -0.000745136265 -1616.14265091989 -0.000037523731 -1616.14268183405 -0.000030914161 -1616.14269807228 -0.000016238228 -1616.14275313597 -0.000055063697 -1616.14275307079 0.000000065179 -1616.14275317990 -0.000000109107 -1616.14275341668 -0.000000236781 -1616.14275354226 -0.000000125581 -1616.14275359879 -0.000000056525 -1616.14275360005 -0.000000001264 -1616.14275360072 -0.000000000669 -1616.14275360078 -0.000000000054 -1616.14275360080 -0.000000000021 -1616.14275360 23 1.610521716412e+03 -6.388615679464e+03 1.874979496931e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626556. IVT= 124912 IEndB= 124912 NGot= 939524096 MDV= 788167049 LenX= 788167049 LenY= 788132012 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= 17391 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154508234. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.21D-14 1.52D-09 XBig12= 5.91D+02 1.62D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.21D-14 1.52D-09 XBig12= 6.78D+02 6.70D+00. 63 vectors produced by pass 2 Test12= 1.21D-14 1.52D-09 XBig12= 5.71D+00 7.22D-01. 63 vectors produced by pass 3 Test12= 1.21D-14 1.52D-09 XBig12= 1.26D-02 1.55D-02. 62 vectors produced by pass 4 Test12= 1.21D-14 1.52D-09 XBig12= 5.50D-06 2.84D-04. 20 vectors produced by pass 5 Test12= 1.21D-14 1.52D-09 XBig12= 9.91D-10 3.98D-06. 3 vectors produced by pass 6 Test12= 1.21D-14 1.52D-09 XBig12= 2.96D-13 5.98D-08. 2 vectors produced by pass 7 Test12= 1.21D-14 1.52D-09 XBig12= 3.69D-16 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.06D-14 Solved reduced A of dimension 339 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.606 0.003 171.005 0.726 0.003 96.394 401.372 0.008 414.440 0.822 0.020 311.249 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1042.200S Sun Oct 8 01:37:53 2017 -100.70497 -88.34042 -18.84604 -18.84604 -18.82891 -18.82891 -18.80229 -18.80229 -10.07710 -10.07709 -10.01431 -9.98841 -9.98841 -9.98633 -9.98631 -9.97576 -9.18216 -7.93231 -7.00832 -6.99460 -6.99457 -5.95262 -5.95024 -5.94901 -1.05320 -1.05309 -1.02694 -0.97374 -0.97370 -0.94141 -0.86241 -0.77655 -0.77236 -0.73939 -0.67430 -0.66137 -0.66109 -0.59011 -0.57134 -0.53537 -0.49718 -0.49649 -0.47664 -0.46656 -0.46519 -0.44644 -0.44381 -0.44255 -0.43869 -0.43439 -0.39669 -0.39474 -0.38619 -0.37149 -0.36920 -0.31620 -0.31180 -0.30805 -0.30525 -0.30029 -0.29708 -0.29664 -0.29469 -0.27488 -0.27314 -0.27069 -0.27030 -0.20216 -0.14495 -0.13386 -0.10453 -0.06129 -0.04405 -0.02763 -0.02094 0.00672 0.01287 0.05889 0.07985 0.10730 0.11780 0.11840 0.12438 0.14491 0.16795 0.17748 0.19252 0.20574 0.22232 0.22598 0.23814 0.24252 0.24992 0.25789 0.27791 0.29454 0.30774 0.31490 0.32247 0.33153 0.33572 0.35759 0.36436 0.36805 0.38100 0.40044 0.41837 0.42187 0.42529 0.43893 0.44058 0.45765 0.47240 0.49774 0.52405 0.53863 0.54892 0.56486 0.57559 0.58666 0.59001 0.60153 0.60886 0.61999 0.63146 0.63164 0.64099 0.67034 0.67869 0.69298 0.71488 0.72256 0.73658 0.75509 0.75541 0.76647 0.77139 0.78164 0.79799 0.80647 0.82121 0.83156 0.83936 0.84145 0.92274 0.96194 0.97753 0.98861 0.99527 1.06584 1.07235 1.10622 1.11249 1.25938 1.29345 1.31765 1.40234 1.42622 1.54240 1.56494 1.67761 1.69108 4.99848 5.02150 5.04317 5.86638 5.86966 5.89920 7.25720 8.52097 22.18506 22.41996 22.44413 22.52202 22.55026 22.63713 22.65110 22.72257 41.34963 41.37182 41.42224 41.42911 41.50294 41.50760 191.48838 217.37233 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 Cl S O O O O O O C C C C C C C C H H H H H -0.187130 0.889073 -0.446456 -0.446465 -0.433224 -0.433217 -0.220255 -0.220261 -0.073917 0.287162 0.287159 -0.291395 -0.291347 -0.464329 0.129666 0.129671 0.331299 0.331294 0.320155 0.401259 0.401259 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 Cl S O O O O O O C C C C C C C C -0.187130 0.889073 -0.446456 -0.446465 -0.031965 -0.031958 -0.220255 -0.220261 -0.073917 0.287162 0.287159 0.039904 0.039946 -0.144174 0.129666 0.129671 0.00000 -1.20367779e+00 1.54415756e-06 -6.56095918e-02 1.90605533e+02 2.76922051e-03 1.71005157e+02 7.26129679e-01 3.37776894e-03 9.63944738e+01 -6.3237 0.0020 0.0022 0.0031 3.0699 9.0340 28.4590 49.1635 54.2788 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4875 49.1406 54.2780 62.2723 90.6661 116.0094 128.4730 169.7562 188.9732 195.7523 215.0024 234.4085 242.6174 302.9776 320.6074 389.3005 405.0113 414.4053 444.1231 483.5464 507.5963 542.8916 594.5423 598.6744 612.4819 617.1850 667.6409 728.8990 746.2682 748.8971 831.6087 848.8532 947.4829 957.8608 969.2196 979.8371 1000.5775 1022.8945 1064.2622 1085.5490 1118.5874 1171.7001 1255.8271 1305.8523 1330.2994 1389.9744 1425.5740 1449.3246 1556.8830 1614.9185 1647.9421 1657.5796 3165.6634 3176.7283 3178.2371 3538.4946 3538.6963 16.5539 13.7698 13.2485 11.3226 10.9359 9.4196 8.9859 10.5142 5.1515 7.4076 10.0675 7.7489 16.3469 11.9262 8.2964 15.3408 6.8144 15.5964 3.4174 9.0739 4.6562 4.8826 5.0823 1.3911 4.4235 1.2451 2.8015 3.3911 7.4461 8.4050 18.0400 8.6308 1.5358 1.4535 14.4675 6.0673 1.4573 4.1239 2.3788 1.7560 1.3547 2.1087 1.2238 2.2764 2.5675 8.6245 4.1029 4.2109 7.2707 7.2035 9.6860 9.6199 1.0929 1.0927 1.0943 1.0645 1.0646 0.0074 0.0196 0.0230 0.0259 0.0530 0.0747 0.0874 0.1785 0.1084 0.1672 0.2742 0.2509 0.5669 0.6450 0.5024 1.3698 0.6586 1.5781 0.3972 1.2500 0.7068 0.8479 1.0585 0.2938 0.9777 0.2794 0.7357 1.0615 2.4433 2.7773 7.3506 3.6641 0.8123 0.7857 8.0073 3.4320 0.8596 2.5423 1.5875 1.2192 0.9987 1.7057 1.1372 2.2871 2.6771 9.8175 4.9127 5.2114 10.3833 11.0687 15.4981 15.5729 6.4529 6.4967 6.5125 7.8531 7.8542 0.0344 4.3286 0.0012 0.5634 4.1202 1.6683 0.0399 0.2517 0.0596 5.6640 0.5441 1.2823 0.8097 3.8633 0.1606 43.5098 16.3292 143.1802 0.0220 0.9488 5.3441 46.2337 81.2845 297.3327 5.0984 0.0003 26.6844 77.0705 0.0096 3.1593 66.1183 19.0934 19.2183 1.8294 29.7495 6.2663 10.2948 22.1293 533.3291 23.9973 136.5948 0.8442 6.0835 181.8699 29.0727 1.5996 2.1680 0.0014 32.7856 27.3093 2.5672 444.2632 8.7671 22.8978 10.4125 139.4831 2.6589 17 16 8 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.46 0.00 0.00 -0.10 0.00 -0.01 -0.24 -0.31 0.01 -0.24 0.31 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