Gaussian 09 GINC-KIMIK2063 CBGUSER 000214651 EM64L-G09RevD.01 25-Nov-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 341.91989999999987 0 1 AuxInfo=1/0/N:10,15,13,14,7,11,9,12,8,16,2,1,6,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:21BrBrOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s3s7;s4s7;s7;s1s8;s3;s9s12;s2s10;s11s14;s5s6s12;s10;s13;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15273.inp" -scrdir="/scratch/" chk=000214651.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 000214651 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 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 R22 1 2 3 3 4 5 6 6 6 7 7 7 8 9 10 10 11 12 12 13 14 15 11 14 8 12 9 16 16 20 21 8 9 10 11 13 14 17 15 13 16 18 15 19 1.8926 1.8994 1.3871 1.3932 1.2093 1.2158 1.3818 1.0103 1.011 1.4017 1.4911 1.4064 1.4101 1.4799 1.3928 1.099 1.392 1.3385 1.5178 1.0985 1.4069 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 16 16 20 8 8 9 3 3 7 4 4 7 7 7 14 1 1 8 3 3 13 9 9 12 2 2 10 11 11 14 5 5 6 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 12 20 21 21 9 10 10 7 11 11 7 13 13 14 17 17 8 15 15 13 16 16 12 18 18 10 15 15 14 19 19 6 12 12 117.4484 119.7866 123.0008 117.2126 120.2441 118.7042 121.0517 122.8148 115.2987 121.8866 123.0268 123.6508 113.3224 119.4384 118.7245 121.8371 120.4221 120.7063 118.8716 124.1648 109.8028 126.0323 122.0055 116.4443 121.5502 119.5113 118.8205 121.6682 119.431 120.2821 120.287 122.6239 121.4561 115.92 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 12 12 8 8 20 20 21 21 9 9 10 10 8 8 10 10 8 8 9 9 3 3 7 7 4 4 7 7 7 7 17 17 1 1 8 8 3 3 16 16 3 3 13 13 2 2 10 10 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 8 8 12 12 16 16 16 16 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 15 15 15 15 7 11 13 16 5 12 5 12 3 11 3 11 4 13 4 13 14 17 14 17 1 15 1 15 12 18 12 18 2 15 2 15 14 19 14 19 9 18 9 18 5 6 5 6 11 19 11 19 0.0071 -179.9958 -0.0099 179.9983 -0.0112 179.9759 -179.9587 0.0283 -0.0008 -179.9977 179.9972 0.0003 -179.9947 -0.0031 0.0073 179.999 -0.001 -179.9998 179.997 -0.0019 0.0013 -179.9968 179.9984 0.0003 179.9923 -0.0093 0.0007 179.9991 180.0 0.0011 -0.0012 179.9999 -179.9982 0.0005 -0.0002 179.9986 0.006 -179.9924 179.9965 -0.0018 179.9141 -0.0731 -0.0776 179.9352 -179.9994 0.0018 -0.0006 -179.9993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 126 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= 5460 NPrTT= 27816 LenC2= 5095 LenP2D= 17589. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 172 RedAO= T EigKep= 4.76D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00531 0.00958 0.01249 0.01265 0.01638 0.01752 0.01860 0.01933 0.01933 0.01964 0.01994 0.02040 0.02051 0.02084 0.02095 0.02110 0.02137 0.02425 0.13729 0.16000 0.16003 0.16022 0.16198 0.18446 0.18963 0.22283 0.23543 0.23771 0.24637 0.25000 0.25000 0.25000 0.25000 0.25000 0.25081 0.25194 0.25801 0.29826 0.32186 0.33238 0.33807 0.33871 0.34053 0.40016 0.41608 0.43962 0.44852 0.45378 0.45820 0.45860 0.46013 0.47040 0.47265 0.48851 0.54980 0.79295 0.98135 RFO step: Lambda=-1.63534593D-06. 1 2 3 0.00120554 0.00000105 0.00000000 0.00000064 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3.68367 3.69372 2.64750 2.65431 2.40082 2.39128 2.60247 1.92586 1.92874 2.68241 2.83238 2.67828 2.67490 2.77492 2.64709 2.06712 2.65425 2.58776 2.85362 2.06489 2.68193 2.06452 2.07473 2.06766 2.11427 2.10126 2.09921 2.08465 2.09933 2.12089 2.05808 2.10422 2.13076 2.15358 1.99884 2.08239 2.05729 2.14351 2.09619 2.09242 2.09458 2.14517 1.97414 2.16388 2.12754 2.09069 2.06496 2.09356 2.06618 2.12345 2.07709 2.09792 2.10818 2.17549 2.10402 2.00367 -0.00002 3.14158 -0.00002 -3.14150 -0.00030 -3.14118 3.14105 0.00017 0.00001 -3.14159 -3.14158 0.00001 3.14152 0.00003 -0.00007 -3.14156 0.00000 3.14159 3.14159 0.00000 -0.00002 3.14158 3.14158 -0.00001 -3.14155 0.00005 -0.00006 3.14155 -3.14159 0.00000 0.00000 3.14159 -3.14158 0.00001 0.00000 -3.14159 0.00006 -3.14154 3.14153 -0.00008 -3.14133 -0.00042 0.00039 3.14129 3.14159 0.00000 0.00000 -3.14159 -0.00018 -0.00016 -0.00019 -0.00030 0.00024 -0.00023 -0.00008 -0.00009 -0.00006 0.00007 -0.00017 -0.00008 -0.00010 -0.00009 -0.00011 0.00005 -0.00001 -0.00007 -0.00022 -0.00001 0.00002 0.00001 -0.00001 -0.00005 0.00021 -0.00016 -0.00005 -0.00010 0.00015 -0.00002 -0.00012 0.00014 -0.00011 0.00005 0.00006 0.00003 -0.00003 -0.00001 0.00007 0.00006 -0.00013 0.00014 -0.00032 0.00018 -0.00013 0.00018 -0.00005 -0.00006 0.00006 0.00001 0.00004 -0.00002 -0.00003 -0.00013 0.00010 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00004 -0.00004 -0.00011 0.00038 0.00023 -0.00010 -0.00009 -0.00001 0.00001 -0.00024 -0.00001 -0.00012 -0.00048 -0.00006 -0.00001 -0.00003 0.00008 -0.00023 0.00001 -0.00007 -0.00003 -0.00001 0.00003 -0.00018 0.00014 -0.00007 -0.00001 0.00008 -0.00008 0.00014 -0.00006 -0.00023 -0.00003 0.00026 -0.00005 -0.00011 0.00016 -0.00007 -0.00010 0.00016 0.00006 -0.00005 -0.00002 -0.00017 0.00055 -0.00039 -0.00003 -0.00012 0.00015 -0.00019 0.00008 0.00011 -0.00016 -0.00020 0.00036 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00087 -0.00070 -0.00036 -0.00060 0.00008 -0.00032 -0.00010 -0.00012 -0.00011 0.00019 -0.00032 -0.00015 -0.00014 0.00005 -0.00019 0.00017 0.00002 -0.00015 -0.00060 -0.00004 0.00011 0.00003 -0.00006 -0.00038 0.00147 -0.00110 -0.00008 -0.00042 0.00049 -0.00005 -0.00057 0.00062 -0.00036 0.00017 0.00018 0.00019 -0.00009 -0.00010 0.00032 0.00029 -0.00061 0.00048 -0.00122 0.00074 -0.00047 0.00073 -0.00025 -0.00022 0.00032 -0.00010 0.00031 -0.00012 -0.00019 -0.00038 0.00054 -0.00016 0.00004 0.00005 0.00002 -0.00021 0.00129 -0.00153 0.00177 -0.00105 0.00002 0.00001 0.00000 0.00000 0.00023 -0.00012 0.00025 -0.00011 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00018 -0.00019 0.00018 0.00017 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00014 -0.00013 0.00011 0.00012 -0.00117 0.00153 -0.00140 0.00130 0.00001 0.00001 0.00000 0.00000 -0.00082 -0.00075 -0.00040 -0.00071 0.00046 -0.00009 -0.00020 -0.00021 -0.00012 0.00021 -0.00056 -0.00016 -0.00026 -0.00043 -0.00025 0.00015 -0.00001 -0.00006 -0.00084 -0.00003 0.00004 0.00000 -0.00007 -0.00034 0.00130 -0.00095 -0.00015 -0.00043 0.00057 -0.00012 -0.00044 0.00056 -0.00059 0.00015 0.00044 0.00014 -0.00020 0.00006 0.00025 0.00019 -0.00044 0.00054 -0.00127 0.00073 -0.00064 0.00128 -0.00064 -0.00025 0.00021 0.00005 0.00013 -0.00005 -0.00008 -0.00054 0.00034 0.00020 0.00004 0.00005 0.00001 -0.00020 0.00128 -0.00150 0.00172 -0.00105 0.00002 0.00001 0.00000 0.00000 0.00023 -0.00012 0.00024 -0.00011 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00017 -0.00018 0.00018 0.00017 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00013 -0.00012 0.00011 0.00012 -0.00116 0.00149 -0.00138 0.00127 0.00001 0.00001 0.00000 0.00000 3.68285 3.69298 2.64710 2.65361 2.40128 2.39119 2.60227 1.92566 1.92862 2.68261 2.83181 2.67812 2.67464 2.77449 2.64684 2.06727 2.65424 2.58769 2.85279 2.06486 2.68197 2.06452 2.07466 2.06731 2.11557 2.10031 2.09906 2.08422 2.09990 2.12077 2.05764 2.10478 2.13017 2.15373 1.99929 2.08253 2.05709 2.14357 2.09643 2.09261 2.09414 2.14571 1.97288 2.16460 2.12690 2.09197 2.06432 2.09331 2.06639 2.12349 2.07722 2.09787 2.10810 2.17495 2.10436 2.00387 0.00003 -3.14156 -0.00001 3.14149 0.00097 3.14051 -3.14042 -0.00088 0.00003 -3.14157 -3.14158 0.00000 -3.14144 -0.00010 0.00017 3.14151 0.00000 -3.14159 3.14157 -0.00001 -0.00001 3.14158 3.14159 0.00000 3.14146 -0.00013 0.00012 -3.14147 3.14159 0.00000 -0.00001 3.14158 -3.14159 0.00000 0.00000 -3.14159 -0.00007 3.14152 -3.14155 0.00003 3.14070 0.00107 -0.00100 -3.14062 -3.14159 0.00000 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000323 0.000092 0.004730 0.001206 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.676524e-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 R22 1 2 3 3 4 5 6 6 6 7 7 7 8 9 10 10 11 12 12 13 14 15 11 14 8 12 9 16 16 20 21 8 9 10 11 13 14 17 15 13 16 18 15 19 1.9493 1.9546 1.401 1.4046 1.2705 1.2654 1.3772 1.0191 1.0206 1.4195 1.4988 1.4173 1.4155 1.4684 1.4008 1.0939 1.4046 1.3694 1.5101 1.0927 1.4192 1.0925 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 8 16 16 20 8 8 9 3 3 7 4 4 7 7 7 14 1 1 8 3 3 13 9 9 12 2 2 10 11 11 14 5 5 6 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 12 20 21 21 9 10 10 7 11 11 7 13 13 14 17 17 8 15 15 13 16 16 12 18 18 10 15 15 14 19 19 6 12 12 118.8732 118.4679 121.1387 120.3934 120.2758 119.4416 120.2826 121.518 117.9193 120.5627 122.0835 123.3912 114.5253 119.3121 117.8739 122.8141 120.1027 119.8868 120.0106 122.9089 113.1101 123.981 121.8989 119.7877 118.3134 119.952 118.3835 121.6645 119.0085 120.2017 120.7898 124.6466 120.5515 114.8019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = -0.0001|-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 D47 12 12 8 8 20 20 21 21 9 9 10 10 8 8 10 10 8 8 9 9 3 3 7 7 4 4 7 7 7 7 17 17 1 1 8 8 3 3 16 16 3 3 13 13 2 2 10 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 8 8 12 12 16 16 16 16 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 15 15 15 7 11 13 16 5 12 5 12 3 11 3 11 4 13 4 13 14 17 14 17 1 15 1 15 12 18 12 18 2 15 2 15 14 19 14 19 9 18 9 18 5 6 5 6 11 19 11 -0.0009 -180.0007 -0.0013 180.0055 -0.0174 180.0239 -180.0313 0.01 0.0007 -179.9996 -179.9994 0.0003 -180.0042 0.0015 -0.0041 180.0016 -0.0001 -180.0001 179.9998 -0.0002 -0.0012 179.9994 179.9991 -0.0004 180.0022 0.0031 -0.0036 -180.0027 180.0003 -0.0001 0.0003 179.9999 -179.9992 0.0006 0.0002 -180.0 0.0037 180.0028 -180.0038 -0.0047 180.0153 -0.0241 0.0222 -180.0172 -180.0003 -0.0002 0.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 341.91989999999987 AuxInfo=1/0/N:10,15,13,14,7,11,9,12,8,16,2,1,6,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:21BrBrOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s3s7;s4s7;s7;s1s8;s3;s9s12;s2s10;s11s14;s5s6s12;s10;s13;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.702223 0.000000 2.985198 6.048101 0.000000 6.495981 5.542483 4.116243 0.000000 6.158033 9.243142 3.521233 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AuxInfo=1/0/N:10,15,13,14,7,11,9,12,8,16,2,1,6,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:21BrBrOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s3s7;s4s7;s7;s1s8;s3;s9s12;s2s10;s11s14;s5s6s12;s10;s13;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.801243 0.000000 3.081963 6.155528 0.000000 6.619683 5.591204 4.179698 0.000000 6.380917 9.364155 3.603750 5.225342 0.000000 4.537849 8.782950 2.639404 6.076066 2.340800 0.000000 4.261837 4.243772 2.461080 2.425576 5.150256 4.983606 0.000000 2.927668 4.755299 1.400999 3.694392 4.812474 4.037116 1.419469 0.000000 5.450093 5.441316 2.909240 1.270462 4.386135 4.909916 1.498829 2.531133 0.000000 4.785218 2.918359 3.743257 2.892091 6.557114 6.341787 1.417285 2.449761 2.529343 0.000000 1.949312 4.227156 2.413195 4.885101 6.012711 4.804799 2.462081 1.415494 3.833627 2.835909 0.000000 4.473808 6.975033 1.404602 3.647255 2.413343 2.433443 2.821364 2.415810 2.481255 4.238248 3.697663 0.000000 5.445484 6.714275 2.436830 2.413256 2.919030 3.719117 2.495986 2.826152 1.468427 3.810826 4.240735 1.369382 0.000000 4.240407 1.954634 4.201371 4.290694 7.457754 6.831769 2.432029 2.800820 3.808163 1.400781 2.433174 5.053292 4.926554 0.000000 2.915684 2.910698 3.703797 5.131894 7.244854 6.191987 2.839782 2.442384 4.338587 2.462427 1.404571 4.857717 5.120017 1.419214 0.000000 5.116526 8.427977 2.432745 4.955094 1.265413 1.377169 4.325739 3.740496 3.896205 5.740651 4.841501 1.510073 2.543042 6.486656 6.129196 0.000000 5.878580 3.068744 4.614396 2.549693 7.035608 7.127063 2.157521 3.428090 2.704393 1.093872 3.929357 4.863399 4.149435 2.195329 3.467720 6.369727 0.000000 6.470237 7.648340 3.407526 2.712797 2.614916 4.091788 3.504265 3.917743 2.223621 4.730003 5.331445 2.118625 1.092693 5.929976 6.200012 2.747021 4.898843 0.000000 3.019052 3.010730 4.581558 6.203873 8.174375 6.920268 3.932269 3.434452 5.431081 3.450334 2.170302 5.825698 6.181815 2.189767 1.092498 7.011628 4.373872 7.267565 0.000000 5.300700 9.790467 3.656186 6.977398 2.586429 1.019122 5.995889 5.051390 5.851347 7.359574 5.763621 3.371922 4.580923 7.841636 7.160944 2.067174 8.133552 4.794630 7.844856 0.000000 3.555920 8.171261 2.218222 6.154016 3.248539 1.020646 4.678243 3.524326 4.914650 5.944394 4.047389 2.586640 3.955528 6.244994 5.451669 2.095714 6.832613 4.557840 6.089862 1.769982 0.000000 0.4226006 0.1848520 0.1286003 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= 169 169 169 169 169 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 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= 5460 NPrTT= 27816 LenC2= 5091 LenP2D= 17510. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 172 RedAO= T EigKep= 5.17D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -690.104384355536 -689.181991776323 0.922392579213 -689.892780681489 -0.710788905166 -690.314478648473 -0.421697966985 -690.371666133239 -0.057187484766 -690.406933609222 -0.035267475983 -690.413242350185 -0.006308740963 -690.414199700616 -0.000957350431 -690.414307254580 -0.000107553963 -690.414318491770 -0.000011237191 -690.414319077157 -0.000000585387 -690.414319606059 -0.000000528902 -690.414319626833 -0.000000020774 -690.414319631447 -0.000000004614 -690.414319631959 -0.000000000513 -690.414319631989 -0.000000000030 -690.414319632014 -0.000000000025 -690.414319632 17 6.704100429691e+02 -3.532395447211e+03 1.206385506106e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383061. IVT= 109408 IEndB= 109408 NGot= 402653184 MDV= 291858896 LenX= 291858896 LenY= 291828871 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.43910468e-01 1.92200667e+00 4.42298347e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.005906035 0.019386537 -0.000008778 0.020806644 -0.003285502 0.000001678 0.000693571 -0.003880162 0.000016477 0.022889248 -0.083124667 0.000038153 -0.055196027 -0.046576832 -0.000044441 0.008559764 0.002176796 0.000002661 0.001128201 -0.002407884 -0.000004862 -0.000027951 0.014102503 -0.000009774 -0.025302158 0.075747879 -0.000023862 0.003783708 -0.010665934 0.000004345 0.004458626 -0.012933195 0.000005152 -0.020543155 0.033358227 -0.000010528 0.005843134 -0.032741608 0.000005712 -0.007102755 -0.002015044 0.000003524 0.009168739 0.010477009 -0.000005833 0.041851130 0.035037247 0.000023290 -0.002210875 0.002745569 -0.000001338 -0.000828215 0.006330527 -0.000001213 -0.001810069 -0.001691799 0.000001682 -0.009383293 -0.001521690 -0.000002639 0.009127767 0.001482023 0.000010596 0.083124667 0.020548180 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -690.428181936924 -690.428192812444 -0.000010875521 -690.428094192854 0.000098619590 -690.428251481132 -0.000157288277 -690.428259001611 -0.000007520479 -690.428259219726 -0.000000218115 -690.428259281271 -0.000000061545 -690.428259287664 -0.000000006393 -690.428259287924 -0.000000000260 -690.428259288033 -0.000000000109 -690.428259288022 0.000000000011 -690.428259288 11 6.696234813741e+02 -3.508126355184e+03 1.194714099157e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383061. IVT= 109408 IEndB= 109408 NGot= 402653184 MDV= 291858896 LenX= 291858896 LenY= 291828871 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.878837 -18.767453 -18.763034 -14.048239 -10.040782 -10.030229 -10.024342 -10.013713 -10.007653 -9.999682 -9.967833 -9.967652 -9.954838 -9.947346 -1.064799 -0.975239 -0.961887 -0.860003 -0.849839 -0.802101 -0.780315 -0.769056 -0.732605 -0.711664 -0.653506 -0.631119 -0.583571 -0.568413 -0.544029 -0.531138 -0.499574 -0.490319 -0.460355 -0.456619 -0.455927 -0.425273 -0.413263 -0.399821 -0.388865 -0.385345 -0.377155 -0.375932 -0.368767 -0.365086 -0.345409 -0.323348 -0.298874 -0.289064 -0.277321 -0.267981 -0.261031 -0.255818 -0.239012 -0.237147 -0.224210 -0.135171 -0.099976 -0.092365 -0.079640 -0.059985 -0.026877 0.006654 0.017428 0.021719 0.030913 0.031242 0.046783 0.049442 0.049831 0.069306 0.085190 0.097675 0.101238 0.123388 0.141927 0.147758 0.159021 0.165983 0.168011 0.192379 0.195996 0.218723 0.228256 0.237900 0.242416 0.244327 0.261262 0.269269 0.281617 0.288795 0.289768 0.311072 0.313472 0.324931 0.326139 0.331487 0.339490 0.349349 0.362106 0.366886 0.371610 0.374704 0.382205 0.389959 0.396442 0.407824 0.410128 0.430026 0.430360 0.445375 0.446020 0.449200 0.459703 0.465676 0.488169 0.494069 0.507724 0.509505 0.534212 0.548339 0.570102 0.590538 0.595074 0.618372 0.675854 0.707360 0.726719 0.732341 0.741923 0.765305 0.773021 0.797186 0.800151 0.804175 0.856042 0.865267 0.886511 0.918515 0.936127 0.945981 0.955456 0.973483 0.993631 1.025243 1.041226 1.090974 1.099579 1.121833 1.189522 1.237490 1.328884 1.354968 1.397724 1.646867 1.659321 1.719705 7.382514 8.171451 22.210409 22.400821 22.458391 22.495804 22.527831 22.564402 22.625165 22.657544 22.689883 22.740572 31.432033 41.477050 41.526619 41.540717 29.114877 29.117294 29.117591 22.045493 15.957315 15.954006 15.954817 15.955544 15.955794 15.956978 15.952029 15.954171 15.953284 15.952170 2.548292 2.510044 2.606574 1.995931 1.575988 0.963225 1.137330 1.648574 1.365975 1.525812 1.692577 1.640250 1.756277 1.745259 1.594386 1.495338 1.449486 1.468485 1.645807 1.423241 1.297728 1.227054 1.372055 1.195710 1.765471 2.308401 2.070023 1.600023 1.297970 1.588477 1.946010 0.951611 1.076489 0.787886 0.758771 1.331823 1.247822 1.915828 1.552337 2.407692 2.382345 1.931918 1.562186 1.499412 1.693343 1.476844 2.039302 1.207361 1.674096 1.126619 0.514529 0.558723 0.583504 0.890774 0.263684 1.248578 2.081152 1.327256 2.043589 1.477490 1.467715 1.666666 1.176367 1.796891 1.559192 2.335545 1.599535 1.810063 1.222872 1.225388 1.798876 1.163131 1.253246 1.685282 1.401296 1.750362 1.286617 1.687628 1.342651 2.033497 1.436196 1.714950 2.007123 1.776532 1.954808 1.429830 1.493601 1.822824 2.101559 2.211876 1.818571 2.549635 1.224104 2.142123 1.543529 1.328419 2.458462 1.587232 1.080541 2.627023 2.429968 1.829344 2.155643 1.555047 2.490733 2.746162 3.251668 2.165787 2.291988 2.327837 2.447308 2.348712 2.244714 2.316790 2.700873 2.633469 2.411279 2.240923 2.678539 2.736515 2.330426 2.541127 2.765794 3.027419 2.982947 2.907664 2.785435 2.973295 2.808299 2.873825 2.959921 2.965529 2.971380 2.760293 3.176349 2.692739 2.871329 3.066351 3.348104 5.164901 5.189177 5.402415 3.373414 3.558615 57.401961 57.406301 57.408814 57.396322 57.389364 57.401346 57.395824 57.391511 57.390438 57.383685 80.073552 105.843557 105.845256 105.842854 6.696234813741D+02 PT731.800S 2017-11-25T02:55:20.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br Br O O O N C C C C C C C C C C H H H H H 0.067799 0.063716 -0.283780 -0.177413 -0.200018 -0.631021 0.215660 0.375761 0.141514 -0.304961 -0.400229 0.264575 -0.413308 -0.271158 -0.139479 0.122945 0.296607 0.298275 0.274727 0.339578 0.360209 0.00000 -10.03023 -10.02434 -10.01371 -10.00765 -9.99968 -9.96783 -9.96765 -9.95484 -9.94735 -1.06480 -0.97524 -0.96189 -0.86000 -0.84984 -0.80210 -0.78032 -0.76906 -0.73260 -0.71166 -0.65351 -0.63112 -0.58357 -0.56841 -0.54403 -0.53114 -0.49957 -0.49032 -0.46035 -0.45662 -0.45593 -0.42527 -0.41326 -0.39982 -0.38887 -0.38535 -0.37716 -0.37593 -0.36877 -0.36509 -0.34541 -0.32335 -0.29887 -0.28906 -0.27732 -0.26798 -0.26103 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0.00083 -0.00145 -0.32392 0.17971 -0.00516 -1.58248 -0.16455 -0.29949 1.28875 0.17690 -1.36368 -0.05664 0.13986 1.10473 0.27278 -0.63453 0.44235 1.35624 -0.61395 -0.25915 -0.39167 0.04376 -0.04188 0.30348 0.82570 -0.23002 0.07691 0.32424 -0.18710 0.20438 0.00708 0.00348 -0.02196 0.02871 -0.00824 0.00341 -0.01373 -0.00485 0.00905 -0.02799 -0.02953 0.02663 0.00311 0.01850 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.21556 0.79286 1.34390 0.94452 1.36257 0.49949 0.19080 0.54383 0.02230 0.01024 0.01853 1.21573 0.79018 0.93130 1.36299 1.36011 0.17364 0.51406 0.54784 0.00895 0.02340 0.01725 1.13228 0.85938 0.94504 0.89877 1.00130 1.19164 1.25756 0.18447 0.36475 0.45579 1.13256 0.85912 0.97803 0.86965 1.32110 1.06235 0.97358 0.44270 0.22624 0.35509 1.13254 0.85916 0.97718 0.85598 1.14386 1.19592 1.02994 0.29922 0.36659 0.37600 1.15912 0.83129 0.82625 0.73532 1.00972 0.96563 1.16819 0.22812 0.17439 0.52618 1.17433 0.81381 0.75411 0.45759 0.92720 0.89291 0.79907 -0.07682 -0.19563 0.24792 1.17436 0.81376 0.76843 0.31866 0.75621 0.95032 0.84719 0.04744 -0.22813 0.17988 1.17452 0.81388 0.78468 0.30642 0.92104 0.86755 0.71976 0.01595 0.06181 0.18045 1.17436 0.81395 0.75428 0.57122 0.90100 0.96937 0.75022 0.02075 0.16002 0.18718 1.17445 0.81393 0.73526 0.75211 0.92880 0.78119 0.84007 0.12971 -0.06099 0.27892 1.17452 0.81377 0.78408 0.36266 0.82919 0.87074 0.80988 -0.08694 -0.01270 0.21626 1.17433 0.81398 0.75138 0.57499 0.94147 0.93085 0.76108 0.13538 0.07577 0.22300 1.17451 0.81399 0.74392 0.69933 0.78378 0.93121 0.81622 -0.02166 0.03685 0.27217 1.17439 0.81401 0.75784 0.53120 0.91818 0.92929 0.76764 0.02941 0.03462 0.19338 1.17451 0.81408 0.79042 0.22407 0.89095 0.85511 0.75277 0.12425 0.06156 0.16449 0.50304 0.19296 0.49924 0.19561 0.50731 0.21279 0.48592 0.16811 0.48297 0.14946 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br Br O O O N C C C C C C C C C C H H H H H 0.055395 0.054549 -0.290979 -0.220425 -0.236397 -0.624203 0.205523 0.371885 0.153942 -0.302351 -0.373425 0.238547 -0.382231 -0.250293 -0.149946 0.147811 0.304002 0.305158 0.279901 0.345963 0.367574 0.00000 3.43705109e-01 2.10870710e+00 -4.25945841e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8736 5.3598 -0.0011 5.4305 -114.0970 -112.4465 -111.5110 -10.0915 0.0007 0.0026 -1.4121 0.2383 1.1738 -10.0915 0.0007 0.0026 -97.5166 -14.1644 0.0577 -74.9797 30.5618 0.0091 -55.6182 -32.7064 -0.0015 -0.0040 -5134.8592 -2178.0268 -127.7815 -235.3830 0.0396 -31.9891 0.3707 0.0038 0.3732 -1040.4149 -886.7795 -389.2194 0.0959 -0.0020 11.1118 0 -690.4282593 8.67E-9 1.375E-4 -1.0498987,0.1772,0.8726988,-7.5027874,0.0005526,0.0019357 C01 [X(C10H5Br2N1O3)] 0.3437051 2.1087071 -0.0004259 @ 0.000054581 -0.000167589 0.000000356 -0.000159285 0.000001288 0.000000229 -0.000145973 -0.000102771 0.000001443 0.000129812 -0.000212731 0.000003827 0.000113041 0.000215911 -0.000035200 0.000108926 -0.000219436 -0.000015284 -0.000025048 -0.000430629 0.000003579 0.000058679 0.000052699 0.000001731 -0.000159808 0.000567121 -0.000009665 0.000026410 0.000259978 -0.000000343 -0.000220716 0.000294353 0.000000127 0.000110720 -0.000034126 -0.000035169 0.000089500 -0.000159846 0.000006672 0.000126160 -0.000078781 -0.000000272 -0.000087326 -0.000081663 -0.000000243 0.000099830 -0.000078649 0.000088780 0.000006539 -0.000054377 -0.000000232 -0.000067569 0.000085992 -0.000000026 0.000005455 0.000003044 -0.000000126 0.000101371 0.000018732 -0.000002479 -0.000165300 0.000121481 -0.000007706 341.91989999999987 AuxInfo=1/0/N:10,15,13,14,7,11,9,12,8,16,2,1,6,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:21BrBrOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s3s7;s4s7;s7;s1s8;s3;s9s12;s2s10;s11s14;s5s6s12;s10;s13;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000214651 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H5Br2NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 341.91989999999987 0 1 AuxInfo=1/0/N:10,15,13,14,7,11,9,12,8,16,2,1,6,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:21BrBrOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s3s7;s4s7;s7;s1s8;s3;s9s12;s2s10;s11s14;s5s6s12;s10;s13;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27318.inp" -scrdir="/scratch/" chk=000214651-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 000214651 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 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| 0.000519 0.000142 0.005834 0.001387 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.294121e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 953.3605307967 172 394 172 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 341.91989999999987 AuxInfo=1/0/N:10,15,13,14,7,11,9,12,8,16,2,1,6,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:21BrBrOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s3s7;s4s7;s7;s1s8;s3;s9s12;s2s10;s11s14;s5s6s12;s10;s13;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.801242 0.000000 3.081963 6.155527 0.000000 6.619682 5.591204 4.179698 0.000000 6.380917 9.364154 3.603750 5.225341 0.000000 4.537850 8.782951 2.639405 6.076066 2.340800 0.000000 4.261837 4.243772 2.461080 2.425576 5.150255 4.983607 0.000000 2.927667 4.755299 1.400998 3.694392 4.812473 4.037116 1.419469 0.000000 5.450092 5.441316 2.909240 1.270462 4.386134 4.909916 1.498830 2.531133 0.000000 4.785218 2.918359 3.743257 2.892091 6.557113 6.341787 1.417285 2.449761 2.529343 0.000000 1.949312 4.227155 2.413195 4.885101 6.012711 4.804800 2.462081 1.415494 3.833628 2.835910 0.000000 4.473807 6.975033 1.404602 3.647255 2.413343 2.433443 2.821364 2.415810 2.481254 4.238248 3.697663 0.000000 5.445483 6.714275 2.436830 2.413256 2.919029 3.719117 2.495986 2.826153 1.468426 3.810826 4.240735 1.369383 0.000000 4.240407 1.954634 4.201371 4.290695 7.457754 6.831770 2.432029 2.800820 3.808163 1.400782 2.433173 5.053292 4.926555 0.000000 2.915683 2.910698 3.703797 5.131894 7.244854 6.191988 2.839782 2.442384 4.338587 2.462427 1.404571 4.857717 5.120017 1.419214 0.000000 5.116526 8.427976 2.432744 4.955093 1.265413 1.377169 4.325739 3.740496 3.896205 5.740650 4.841501 1.510073 2.543042 6.486656 6.129196 0.000000 5.878580 3.068744 4.614396 2.549693 7.035607 7.127064 2.157521 3.428090 2.704393 1.093872 3.929357 4.863398 4.149435 2.195330 3.467720 6.369726 0.000000 6.470237 7.648340 3.407526 2.712797 2.614916 4.091788 3.504265 3.917743 2.223620 4.730003 5.331446 2.118626 1.092693 5.929977 6.200012 2.747020 4.898843 0.000000 3.019052 3.010730 4.581558 6.203873 8.174375 6.920269 3.932268 3.434452 5.431081 3.450334 2.170301 5.825697 6.181814 2.189767 1.092498 7.011627 4.373872 7.267565 0.000000 5.300701 9.790467 3.656186 6.977398 2.586429 1.019122 5.995888 5.051390 5.851347 7.359574 5.763621 3.371922 4.580923 7.841636 7.160944 2.067174 8.133552 4.794630 7.844856 0.000000 3.555919 8.171261 2.218222 6.154015 3.248540 1.020647 4.678242 3.524326 4.914649 5.944394 4.047389 2.586639 3.955528 6.244994 5.451668 2.095714 6.832613 4.557840 6.089862 1.769983 0.000000 C10H5Br2NO3 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 0 341.91989999999987 AuxInfo=1/0/N:10,15,13,14,7,11,9,12,8,16,2,1,6,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:21BrBrOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s3s7;s4s7;s7;s1s8;s3;s9s12;s2s10;s11s14;s5s6s12;s10;s13;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.4226007 0.1848520 0.1286003 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= 5460 NPrTT= 27816 LenC2= 5091 LenP2D= 17510. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 172 RedAO= T EigKep= 5.17D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -690.110980325895 -688.947737917255 1.163242408639 -689.832105965236 -0.884368047981 -690.333741599899 -0.501635634662 -690.361594230077 -0.027852630179 -690.417341866837 -0.055747636760 -690.426372356956 -0.009030490119 -690.428110462018 -0.001738105062 -690.428220739968 -0.000110277950 -690.428238753643 -0.000018013675 -690.428240721261 -0.000001967619 -690.428240841297 -0.000000120035 -690.428240862271 -0.000000020975 -690.428240867516 -0.000000005245 -690.428240869285 -0.000000001769 -690.428240869356 -0.000000000070 -690.428240869379 -0.000000000023 -690.428240869 17 6.696236030511e+02 -3.508126829200e+03 1.194714454483e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383337. IVT= 109684 IEndB= 109684 NGot= 402653184 MDV= 291858620 LenX= 291858620 LenY= 291828595 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 402652798 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280282. 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= 14878 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= 9.75D-15 1.52D-09 XBig12= 6.56D+02 1.51D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 9.75D-15 1.52D-09 XBig12= 2.96D+02 3.25D+00. 63 vectors produced by pass 2 Test12= 9.75D-15 1.52D-09 XBig12= 2.15D+00 2.70D-01. 63 vectors produced by pass 3 Test12= 9.75D-15 1.52D-09 XBig12= 3.97D-03 7.87D-03. 61 vectors produced by pass 4 Test12= 9.75D-15 1.52D-09 XBig12= 1.08D-06 1.11D-04. 19 vectors produced by pass 5 Test12= 9.75D-15 1.52D-09 XBig12= 1.10D-10 1.09D-06. 2 vectors produced by pass 6 Test12= 9.75D-15 1.52D-09 XBig12= 1.56D-14 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 334 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.927 -8.622 195.691 -0.001 0.003 54.712 423.003 -44.857 480.438 -0.004 0.007 79.393 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1085.800S 2017-11-25T02:59:56.000+01:00 -18.87884 -18.76745 -18.76304 -14.04826 -10.04079 -10.03021 -10.02434 -10.01371 -10.00765 -9.99967 -9.96782 -9.96764 -9.95482 -9.94734 -1.06480 -0.97524 -0.96188 -0.86001 -0.84984 -0.80209 -0.78031 -0.76905 -0.73260 -0.71165 -0.65351 -0.63111 -0.58357 -0.56841 -0.54403 -0.53114 -0.49957 -0.49032 -0.46035 -0.45662 -0.45592 -0.42527 -0.41326 -0.39982 -0.38886 -0.38534 -0.37716 -0.37593 -0.36876 -0.36508 -0.34541 -0.32334 -0.29887 -0.28903 -0.27731 -0.26798 -0.26102 -0.25583 -0.23901 -0.23715 -0.22420 -0.13517 -0.09997 -0.09234 -0.07963 -0.05998 -0.02687 0.00663 0.01743 0.02173 0.03092 0.03119 0.04682 0.04945 0.04983 0.06930 0.08520 0.09765 0.10124 0.12339 0.14194 0.14776 0.15904 0.16597 0.16800 0.19237 0.19599 0.21873 0.22835 0.23795 0.24241 0.24434 0.26131 0.26924 0.28161 0.28878 0.28983 0.31110 0.31351 0.32492 0.32613 0.33145 0.33947 0.34932 0.36209 0.36687 0.37160 0.37465 0.38225 0.38995 0.39646 0.40783 0.41013 0.43006 0.43036 0.44538 0.44602 0.44920 0.45970 0.46570 0.48819 0.49408 0.50774 0.50952 0.53423 0.54834 0.57011 0.59050 0.59508 0.61828 0.67586 0.70738 0.72674 0.73233 0.74192 0.76529 0.77301 0.79720 0.80018 0.80418 0.85604 0.86527 0.88649 0.91851 0.93612 0.94603 0.95548 0.97351 0.99364 1.02540 1.04123 1.09103 1.09961 1.12187 1.18950 1.23750 1.32892 1.35497 1.39773 1.64685 1.65935 1.71972 7.38259 8.17156 22.21042 22.40082 22.45840 22.49581 22.52783 22.56441 22.62518 22.65756 22.68988 22.74058 31.43201 41.47705 41.52661 41.54072 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 Br Br O O O N C C C C C C C C C C H H H H H 0.055659 0.054563 -0.291026 -0.220485 -0.236383 -0.624159 0.205335 0.372494 0.154160 -0.302423 -0.373776 0.238453 -0.382322 -0.250476 -0.149963 0.147822 0.303960 0.305156 0.279894 0.345985 0.367530 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 Br Br O O O N C C C C C C C C C C 0.055659 0.054563 -0.291026 -0.220485 -0.236383 0.089356 0.205335 0.372494 0.154160 0.001537 -0.373776 0.238453 -0.077166 -0.250476 0.129931 0.147822 0.00000 8.39166106e-02 2.13527383e+00 3.32646711e-04 2.40927485e+02 -8.62159070e+00 1.95690884e+02 -7.41217652e-04 2.58321964e-03 5.47118773e+01 -2.6432 -0.0007 -0.0005 -0.0004 5.5435 6.0881 36.6641 62.8600 88.9875 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 36.6628 62.8594 88.9851 96.6160 114.7923 135.4472 169.1053 174.2360 190.1997 225.3574 261.2937 336.1403 349.8956 364.6819 422.0872 459.6880 485.0938 504.7422 523.2186 558.5500 573.7348 607.6926 625.3772 630.3563 679.4458 700.9278 745.6212 765.9598 780.3136 839.7995 884.5475 904.7992 920.1538 935.8449 1049.9105 1064.9732 1073.4470 1095.5678 1189.1296 1214.3143 1240.1737 1293.5411 1356.2012 1379.2886 1393.8860 1416.1802 1542.0036 1563.4556 1582.2523 1595.2987 1619.5602 1651.5835 3169.8932 3185.6167 3191.0946 3510.2352 3667.5555 11.5100 6.4332 11.6365 11.7181 27.2808 8.2959 6.6253 8.6267 4.5686 21.9218 16.4165 8.3619 7.2950 5.6032 7.2251 4.7351 3.9873 11.1085 7.0494 4.1917 3.8693 1.1433 6.5986 1.3617 5.1509 7.5176 6.2238 5.2107 7.9180 6.8588 1.4287 6.3165 1.3995 1.4559 4.5591 2.3397 2.3181 2.6968 1.7984 3.5942 1.6205 3.4209 4.5638 8.7225 5.7629 3.6020 8.5189 10.1412 1.5537 8.1870 5.7716 4.3506 1.0929 1.0932 1.0926 1.0455 1.1048 0.0091 0.0150 0.0543 0.0644 0.2118 0.0897 0.1116 0.1543 0.0974 0.6559 0.6604 0.5567 0.5262 0.4390 0.7584 0.5895 0.5528 1.6674 1.1370 0.7705 0.7504 0.2488 1.5205 0.3188 1.4010 2.1761 2.0387 1.8012 2.8406 2.8500 0.6586 3.0467 0.6982 0.7513 2.9610 1.5635 1.5738 1.9071 1.4983 3.1226 1.4685 3.3725 4.9457 9.7769 6.5970 4.2562 11.9345 14.6054 2.2918 12.2760 8.9196 6.9920 6.4704 6.5363 6.5552 7.5898 8.7556 0.9501 8.3082 2.9296 0.0085 0.2952 0.0337 9.0190 4.9744 0.0106 2.7152 0.6445 0.4864 8.5703 0.0179 25.2781 6.4311 0.6312 5.7371 5.9478 11.2206 9.2340 20.3246 8.2044 271.7163 6.2972 102.9167 12.9667 17.7653 1.3456 7.9656 18.4410 41.1673 35.4001 2.4450 13.5318 13.2908 42.5879 22.8003 17.9775 0.8953 19.0095 285.4688 115.4465 3.7567 21.5674 226.3059 141.2112 90.3017 130.3263 9.9376 259.3761 75.2099 6.8938 0.4833 6.7554 46.1248 78.0485 35 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 -0.12 0.00 0.00 0.16 0.00 0.00 -0.03 0.00 0.00 -0.40 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