Gaussian 09 GINC-KIMIK2124 CBGUSER 000090377 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 255.89359999999988 0 1 AuxInfo=1/0/N:10,9,5,7,6,3,8,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16BrBrC3C3C3C3C3C3C3C3HHHHHH/rB:;;s1s3;s3;s4;s5;s2s6s7;s3;s9;s5;s6;s7;s9;s10;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23665.inp" -scrdir="/scratch/" chk=000090377.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000090377 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 79 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 5 5 6 6 7 7 9 9 10 10 4 8 4 5 9 6 7 11 8 12 8 13 10 14 15 16 1.9005 1.89 1.3948 1.395 1.4583 1.3949 1.3951 1.0877 1.3949 1.088 1.3949 1.087 1.3467 1.0874 1.0846 1.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 1 1 3 3 3 7 4 4 8 5 5 8 2 2 6 3 3 10 9 9 15 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 9 9 3 6 6 7 11 11 8 12 12 8 13 13 6 7 7 10 14 14 15 16 16 119.9989 122.4663 117.5348 122.124 117.8678 120.0083 120.0025 121.0808 118.9167 119.9904 120.196 119.8136 119.9852 119.0884 120.9264 120.0364 119.9489 120.0147 126.216 115.1733 118.6107 120.3451 121.4626 118.1923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 9 4 4 9 9 4 4 5 5 1 1 3 3 3 3 11 11 4 4 12 12 5 5 13 13 3 3 14 14 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 1 6 1 6 7 11 7 11 10 14 10 14 8 12 8 12 8 13 8 13 2 7 2 7 2 6 2 6 15 16 15 16 -179.9975 -0.0231 0.0178 179.9922 0.0087 -179.9322 179.9941 0.0532 -91.0942 88.9365 88.9207 -91.0486 179.9887 0.0004 0.0133 -179.975 0.0155 -179.9979 179.9578 -0.0556 -179.9746 0.011 0.0137 179.9993 179.9603 -0.0254 -0.0261 179.9883 -179.9992 0.0425 -0.0309 -179.9892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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 16 16 16 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= 2485 NPrTT= 12133 LenC2= 2442 LenP2D= 8985. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 114 RedAO= T EigKep= 6.81D-04 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.01836 0.01882 0.02112 0.02133 0.02155 0.02157 0.02160 0.02188 0.02234 0.02303 0.02723 0.03053 0.13091 0.14684 0.15718 0.15982 0.16032 0.16110 0.16994 0.18333 0.21817 0.22519 0.23632 0.24021 0.24981 0.25856 0.30616 0.34723 0.35053 0.35163 0.35315 0.35442 0.36046 0.40361 0.42863 0.43888 0.44669 0.46112 0.48465 0.49929 0.57978 RFO step: Lambda=-3.56039402D-08. 1 2 3 0.00118305 0.00000119 0.00000000 0.00000090 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.72548 3.70073 2.69359 2.69728 2.79184 2.66652 2.65627 2.06828 2.66072 2.06354 2.66723 2.06598 2.57327 2.07226 2.06826 2.07140 2.02242 2.13459 2.12618 2.12082 2.01787 2.14450 2.14330 2.07160 2.06828 2.06918 2.10441 2.10960 2.07255 2.10494 2.10569 2.07951 2.08926 2.11442 2.21306 2.01325 2.05688 2.10255 2.15436 2.02628 -3.14120 0.00128 -0.00080 -3.14151 -0.00109 3.13873 -3.14149 -0.00167 3.12227 -0.01796 -0.02059 3.12237 -3.14154 -0.00033 -0.00078 3.14043 0.00040 3.14133 -3.13943 0.00151 -3.14112 0.00001 0.00086 -3.14120 3.14130 0.00018 0.00037 -3.14076 3.14073 -0.00266 -0.00226 3.13754 0.00000 0.00000 0.00003 0.00003 0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00005 -0.00001 0.00000 -0.00001 -0.00002 -0.00004 0.00006 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00008 -0.00003 -0.00005 -0.00001 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 -0.00005 -0.00006 0.00003 0.00003 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00004 0.00001 0.00005 0.00000 0.00000 -0.00002 0.00000 -0.00014 0.00014 0.00002 0.00002 -0.00004 0.00001 0.00005 -0.00006 0.00006 -0.00003 -0.00003 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00005 0.00021 -0.00008 -0.00014 -0.00006 0.00010 -0.00005 0.00011 -0.00005 0.00027 0.00011 0.00017 0.00046 0.00001 0.00030 0.00343 0.00327 0.00360 0.00344 -0.00021 -0.00012 -0.00006 0.00003 -0.00018 0.00005 -0.00047 -0.00024 0.00003 0.00004 -0.00006 -0.00004 0.00009 0.00007 -0.00014 -0.00016 0.00023 0.00039 0.00039 0.00055 -0.00001 -0.00001 0.00005 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00005 -0.00003 0.00007 -0.00005 -0.00003 0.00002 0.00001 -0.00002 0.00004 0.00000 -0.00004 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00003 0.00004 0.00002 -0.00005 -0.00002 0.00001 0.00001 -0.00005 0.00002 -0.00004 0.00003 -0.00002 -0.00007 -0.00004 -0.00008 -0.00125 -0.00115 -0.00124 -0.00114 0.00005 0.00001 -0.00002 -0.00005 0.00003 -0.00009 0.00008 -0.00004 0.00004 0.00002 0.00008 0.00006 -0.00005 -0.00003 0.00007 0.00009 -0.00010 0.00003 -0.00020 -0.00007 -0.00005 -0.00007 0.00008 0.00005 0.00004 0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00003 0.00001 0.00007 0.00000 0.00000 -0.00001 -0.00002 -0.00009 0.00011 0.00009 -0.00003 -0.00006 0.00002 0.00006 -0.00008 0.00010 -0.00004 -0.00006 0.00003 -0.00003 0.00000 0.00003 0.00004 -0.00007 0.00025 -0.00006 -0.00019 -0.00007 0.00011 -0.00004 0.00006 -0.00003 0.00024 0.00014 0.00014 0.00039 -0.00003 0.00022 0.00218 0.00212 0.00236 0.00230 -0.00016 -0.00011 -0.00007 -0.00002 -0.00015 -0.00004 -0.00040 -0.00028 0.00007 0.00007 0.00001 0.00001 0.00004 0.00004 -0.00007 -0.00007 0.00012 0.00042 0.00018 0.00049 3.72542 3.70066 2.69367 2.69733 2.79188 2.66653 2.65623 2.06828 2.66071 2.06355 2.66726 2.06599 2.57334 2.07226 2.06826 2.07139 2.02240 2.13449 2.12629 2.12091 2.01784 2.14443 2.14332 2.07166 2.06820 2.06928 2.10437 2.10953 2.07259 2.10491 2.10569 2.07954 2.08929 2.11435 2.21331 2.01319 2.05668 2.10248 2.15447 2.02624 -3.14113 0.00126 -0.00057 -3.14136 -0.00094 3.13912 -3.14151 -0.00145 3.12445 -0.01584 -0.01823 3.12467 3.14149 -0.00044 -0.00085 3.14041 0.00024 3.14129 -3.13983 0.00122 -3.14106 0.00007 0.00087 -3.14118 3.14135 0.00022 0.00030 -3.14083 3.14085 -0.00224 -0.00208 3.13802 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000018 0.006304 0.001183 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.099601e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 3 3 4 5 5 6 6 7 7 9 9 10 10 4 8 4 5 9 6 7 11 8 12 8 13 10 14 15 16 1.9714 1.9583 1.4254 1.4273 1.4774 1.4111 1.4056 1.0945 1.408 1.092 1.4114 1.0933 1.3617 1.0966 1.0945 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 4 4 5 1 1 3 3 3 7 4 4 8 5 5 8 2 2 6 3 3 10 9 9 15 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 9 9 3 6 6 7 11 11 8 12 12 8 13 13 6 7 7 10 14 14 15 16 16 115.8762 122.3029 121.8209 121.5139 115.6154 122.8707 122.8019 118.6941 118.5039 118.555 120.5739 120.8711 118.7486 120.6042 120.6472 119.1469 119.7056 121.1475 126.7989 115.3506 117.8504 120.4673 123.4356 116.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 5 5 9 9 4 4 9 9 4 4 5 5 1 1 3 3 3 3 11 11 4 4 12 12 5 5 13 13 3 3 14 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 1 6 1 6 7 11 7 11 10 14 10 14 8 12 8 12 8 13 8 13 2 7 2 7 2 6 2 6 15 16 15 -179.9772 0.0735 -0.0459 -179.9952 -0.0623 179.8362 -179.994 -0.0955 178.8929 -1.0288 -1.1798 178.8985 180.0033 -0.0188 -0.0447 179.9332 0.0227 179.9849 -179.8759 0.0863 -179.9731 0.0005 0.0491 -179.9774 179.9835 0.0101 0.0213 -179.9521 179.9504 -0.1524 -0.1297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 255.89359999999988 AuxInfo=1/0/N:10,9,5,7,6,3,8,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16BrBrC3C3C3C3C3C3C3C3HHHHHH/rB:;;s1s3;s3;s4;s5;s2s6s7;s3;s9;s5;s6;s7;s9;s10;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 5.663304 0.000000 2.894213 4.679810 0.000000 1.900464 4.161902 1.394827 0.000000 4.191281 4.161166 1.394997 2.416045 0.000000 2.834759 2.856134 2.416087 1.394913 2.789933 0.000000 4.689656 2.854908 2.416294 2.789971 1.395063 2.416280 0.000000 4.150349 1.890041 2.789769 2.415966 2.416028 1.394939 1.394934 0.000000 3.210674 6.137037 1.458269 2.501168 2.439962 3.769927 3.729726 4.247152 0.000000 3.802020 7.016186 2.502133 3.410322 3.326128 4.669226 4.608287 5.157775 1.346679 0.000000 5.061059 4.998554 2.166953 3.408909 1.087683 3.877477 2.143988 3.394353 2.655379 3.350110 0.000000 2.925538 2.963907 3.403409 2.157843 3.877959 1.088031 3.401005 2.153796 4.655132 5.498264 4.965476 0.000000 5.776681 2.981744 3.395143 3.876896 2.145301 3.407478 1.087025 2.164730 4.584752 5.392662 2.449467 4.306726 0.000000 3.559978 6.673017 2.158242 3.071963 3.020926 4.322636 4.286572 4.811714 1.087406 2.097250 3.119514 5.162703 5.096010 0.000000 4.483068 8.069378 3.472644 4.363431 4.272979 5.676115 5.607062 6.198045 2.113189 1.084557 4.147276 6.473830 6.351272 2.415387 0.000000 4.014502 6.845799 2.785793 3.543559 3.462177 4.645142 4.583611 5.079521 2.124873 1.084734 3.547029 5.436533 5.330789 3.075088 1.861318 0.000000 1.2048398 0.3190793 0.2560899 -9.92577 -9.91654 -9.90471 -0.83466 -0.79092 -0.76127 -0.72708 -0.69229 -0.66516 -0.57799 -0.56847 -0.52383 -0.47048 -0.45148 -0.42996 -0.41643 -0.39846 -0.39523 -0.36769 -0.35310 -0.33935 -0.31823 -0.30771 -0.27832 -0.26859 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21311 0.79564 1.25505 1.06183 1.35632 0.41315 0.26398 0.53713 0.02165 0.01713 0.01957 1.21275 0.79314 0.94284 1.37642 1.35583 0.15787 0.52448 0.54077 0.00857 0.02598 0.01845 1.17429 0.81391 0.75947 0.37196 0.93388 0.91404 0.78878 -0.07181 -0.30809 0.17470 1.17443 0.81385 0.73906 0.74236 0.89696 0.84147 0.83359 0.10020 -0.01857 0.28591 1.17437 0.81400 0.75640 0.52399 0.91894 0.94132 0.76845 0.04825 0.17759 0.23561 1.17434 0.81398 0.75593 0.48960 0.90580 0.94769 0.78564 -0.08584 0.14310 0.19701 1.17436 0.81407 0.75614 0.49504 0.93149 0.92876 0.77297 0.00929 0.07413 0.21503 1.17443 0.81402 0.74706 0.65472 0.79245 0.95320 0.82887 -0.06745 0.07087 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2.815910 0.000000 4.781892 2.926891 2.487348 2.812716 1.405635 2.455693 0.000000 4.208209 1.958341 2.857981 2.423406 2.424131 1.407994 1.411437 0.000000 3.273992 6.293689 1.477378 2.542651 2.538435 3.848189 3.840046 4.335352 0.000000 4.614237 7.190679 2.539106 3.820864 3.048196 5.027406 4.453549 5.262853 1.361718 0.000000 5.149554 5.081315 2.176080 3.414563 1.094485 3.910317 2.154544 3.410604 2.747718 2.727968 0.000000 2.940591 3.022645 3.475121 2.179679 3.907876 1.091976 3.447190 2.180060 4.721494 5.975899 5.002292 0.000000 5.874921 3.035948 3.473544 3.905985 2.176184 3.446355 1.093271 2.181873 4.713948 5.110668 2.484621 4.351693 0.000000 2.704433 6.837161 2.184594 2.717105 3.484750 4.125942 4.670461 4.908256 1.096591 2.109970 3.825157 4.811056 5.628435 0.000000 5.124609 8.252912 3.517172 4.678557 4.140646 5.969178 5.545359 6.312016 2.136242 1.094478 3.788556 6.857661 6.200070 2.429100 0.000000 5.408933 7.061275 2.863247 4.274395 2.825452 5.284794 4.175430 5.225596 2.168102 1.096137 2.137253 6.317530 4.621494 3.113031 1.858730 0.000000 1.0157859 0.3162785 0.2411842 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= 114 114 114 114 114 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2485 NPrTT= 12133 LenC2= 2439 LenP2D= 8932. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 114 RedAO= T EigKep= 6.87D-04 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 114 114 114 114 114 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -334.576434876019 -334.621609204681 -0.045174328662 -334.730450494566 -0.108841289885 -334.730941655650 -0.000491161084 -334.734485717535 -0.003544061884 -334.734894376639 -0.000408659105 -334.734901659060 -0.000007282421 -334.734908800671 -0.000007141611 -334.734908843861 -0.000000043190 -334.734908867206 -0.000000023345 -334.734908867875 -0.000000000669 -334.734908868190 -0.000000000315 -334.734908868204 -0.000000000014 -334.734908868202 0.000000000002 -334.734908868 14 3.158329140546e+02 -1.602527316601e+03 5.339636028601e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22496497. IVT= 59166 IEndB= 59166 NGot= 4160749568 MDV= 4139203113 LenX= 4139203113 LenY= 4139189676 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.12537662e-01 6.05032562e-01 7.18842356e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.012518590 -0.015958533 0.000444265 0.025403219 -0.003149972 -0.002461738 -0.014169349 0.003792205 -0.003196353 0.012203419 0.004493615 -0.000023908 0.011035682 0.005632950 -0.000360495 0.010105677 -0.014872382 -0.001514731 0.008523096 0.014817061 0.000422104 -0.013070003 0.002632359 0.001302337 -0.018005218 -0.001290055 0.005958327 0.000306343 0.002028263 -0.000604268 -0.004519397 0.002209325 0.000303953 0.001320519 -0.003720544 -0.000484522 0.004563836 0.003103764 -0.000327758 -0.004758744 -0.000834197 0.008675038 -0.007376543 0.001386146 -0.000273405 0.000956053 -0.000270006 -0.007858845 0.025403219 0.008002499 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -334.750062881908 -334.750322594288 -0.000259712380 -334.750323382841 -0.000000788553 -334.750323472251 -0.000000089410 -334.750323486634 -0.000000014383 -334.750323487664 -0.000000001030 -334.750323488226 -0.000000000562 -334.750323488238 -0.000000000012 -334.750323488239 -0.000000000001 -334.750323488 9 3.153027001775e+02 -1.586918393717e+03 5.263785140224e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22495108. IVT= 59166 IEndB= 59166 NGot= 4160749568 MDV= 4139203113 LenX= 4139203113 LenY= 4139189676 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= 6555 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 O O O O O O O O O O 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 -9.981422 -9.980108 -9.948961 -9.940524 -9.936351 -9.935734 -9.925002 -9.913308 -0.826621 -0.779962 -0.755546 -0.726251 -0.693590 -0.668000 -0.586391 -0.562765 -0.526290 -0.473239 -0.454135 -0.422418 -0.414956 -0.398132 -0.385942 -0.373887 -0.350764 -0.338090 -0.323142 -0.313858 -0.289736 -0.267192 -0.263268 -0.261605 -0.239251 -0.215342 -0.091150 -0.072682 -0.065652 -0.041832 -0.010646 0.030968 0.042605 0.047007 0.050614 0.055624 0.058747 0.087885 0.088257 0.118237 0.127472 0.140364 0.158847 0.172394 0.179511 0.191318 0.212524 0.238106 0.251628 0.264337 0.282891 0.297047 0.305411 0.317035 0.329702 0.331224 0.345365 0.346780 0.363444 0.368991 0.374915 0.377490 0.379110 0.393231 0.409480 0.412750 0.422483 0.427301 0.451826 0.464327 0.471464 0.492210 0.500924 0.521219 0.529809 0.555282 0.589141 0.594306 0.673577 0.715624 0.726318 0.769709 0.782325 0.886869 0.898356 0.954653 0.969375 0.977697 1.015905 1.083924 1.116236 1.154166 1.226635 1.299443 1.340142 1.392723 7.195507 8.134817 22.248436 22.464514 22.528029 22.547914 22.628987 22.677139 22.691182 22.755815 15.956559 15.957260 15.954916 15.953861 15.954562 15.954417 15.955297 15.956199 1.350611 0.872320 0.970594 1.296457 1.477689 1.554713 1.437988 1.494749 1.325098 1.070552 1.257356 1.267795 1.161545 1.162353 1.294172 0.907764 1.147236 1.321536 1.233982 0.888249 0.886271 0.760791 0.788632 0.888990 1.038633 1.152202 1.351791 1.445811 1.426435 1.429863 1.425544 0.288945 0.288719 0.362762 0.272357 0.421449 0.225803 1.233812 1.660424 1.130760 1.192313 1.174574 1.150364 1.361627 1.044004 0.965558 1.032749 1.129323 1.235862 1.291704 1.341427 1.315822 1.175400 1.435440 1.729655 1.337692 1.516041 1.375673 1.766918 1.681535 1.428030 1.451671 1.939223 1.782474 2.670938 1.471379 1.377321 1.950412 1.164355 1.289312 1.034114 1.894504 1.509857 1.878711 1.874282 2.648178 2.795439 3.207942 1.961890 1.917668 2.056939 1.928297 2.288350 3.028457 2.854844 3.000203 3.009127 2.976438 2.935810 2.702212 2.919679 2.652594 2.610020 2.683551 2.802462 2.834420 3.298817 3.533782 57.399793 57.397417 57.390622 57.403939 57.399977 57.397133 57.392364 57.379867 3.153027001775D+02 PT1345.800S 2017-06-16T20:45:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br Br C C C C C C C C H H H H H H 0.045452 0.042901 0.448873 -0.409244 -0.358927 -0.127253 -0.171275 -0.240256 -0.218102 -0.507328 0.265665 0.270731 0.255356 0.243510 0.227189 0.232710 0.00000 -9.93573 -9.92500 -9.91331 -0.82662 -0.77996 -0.75555 -0.72625 -0.69359 -0.66800 -0.58639 -0.56276 -0.52629 -0.47324 -0.45414 -0.42242 -0.41496 -0.39813 -0.38594 -0.37389 -0.35076 -0.33809 -0.32314 -0.31386 -0.28974 -0.26719 -0.26327 -0.26161 -0.23925 -0.21534 -0.09115 -0.07268 -0.06565 -0.04183 -0.01065 0.03097 0.04261 0.04701 0.05061 0.05562 0.05875 0.08788 0.08826 0.11824 0.12747 0.14036 0.15885 0.17239 0.17951 0.19132 0.21252 0.23811 0.25163 0.26434 0.28289 0.29705 0.30541 0.31703 0.32970 0.33122 0.34536 0.34678 0.36344 0.36899 0.37491 0.37749 0.37911 0.39323 0.40948 0.41275 0.42248 0.42730 0.45183 0.46433 0.47146 0.49221 0.50092 0.52122 0.52981 0.55528 0.58914 0.59431 0.67358 0.71562 0.72632 0.76971 0.78233 0.88687 0.89836 0.95465 0.96938 0.97770 1.01590 1.08392 1.11624 1.15417 1.22664 1.29944 1.34014 1.39272 7.19551 8.13482 22.24844 22.46451 22.52803 22.54791 22.62899 22.67714 22.69118 22.75581 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 O|O|O|O|O|O|O|O|O|O|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 -9.98142 -9.98011 -9.94896 -9.94052 -9.93635 -9.93573 -9.92500 -9.91331 -0.82662 -0.77996 -0.75555 -0.72625 -0.69359 -0.66800 -0.58639 -0.56276 -0.52629 -0.47324 -0.45414 -0.42242 -0.41496 -0.39813 -0.38594 -0.37389 -0.35076 -0.33809 -0.32314 -0.31386 -0.28974 -0.26719 -0.26327 -0.26161 -0.23925 -0.21534 -0.09115 -0.07268 -0.06565 -0.04183 -0.01065 0.03097 0.04261 0.04701 0.05061 0.05562 0.05875 0.08788 0.08826 0.11824 0.12747 0.14036 0.15885 0.17239 0.17951 0.19132 0.21252 0.23811 0.25163 0.26434 0.28289 0.29705 0.30541 0.31703 0.32970 0.33122 0.34536 0.34678 0.36344 0.36899 0.37491 0.37749 0.37911 0.39323 0.40948 0.41275 0.42248 0.42730 0.45183 0.46433 0.47146 0.49221 0.50092 0.52122 0.52981 0.55528 0.58914 0.59431 0.67358 0.71562 0.72632 0.76971 0.78233 0.88687 0.89836 0.95465 0.96938 0.97770 1.01590 1.08392 1.11624 1.15417 1.22664 1.29944 1.34014 1.39272 7.19551 8.13482 22.24844 22.46451 22.52803 22.54791 22.62899 22.67714 22.69118 22.75581 0.00030 -0.00018 -0.00019 -0.00008 -0.00017 -0.00011 -0.00015 -0.00029 0.15016 -0.29270 0.38278 0.03746 0.27023 0.11872 0.02081 -0.13524 0.08031 -0.05578 0.02711 -0.07210 0.02408 0.09359 -0.02293 0.00055 -0.03622 0.00999 -0.03033 0.00056 0.00013 0.00169 0.00118 -0.00007 0.00004 0.00001 -0.00032 -0.13917 -0.00022 0.14000 -0.00069 0.02899 0.00020 0.00000 -0.00570 0.01858 0.00021 -0.00483 0.00141 0.05861 0.00459 0.04596 0.00687 -0.03486 0.01251 0.09642 -0.04257 -0.03500 0.10996 0.00137 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0.02669 0.17542 0.01759 0.80435 -0.01985 -2.06717 1.81640 -0.55542 0.25606 -0.72215 0.34679 0.87186 -0.15589 0.73483 -0.44278 -0.98266 -0.19450 -0.21081 0.87211 -0.00751 -0.09677 -1.50346 -1.30003 2.46369 0.55673 0.37832 2.55827 0.09005 -0.36159 -0.11375 -0.01366 -0.02122 0.12742 0.01461 0.08493 0.09981 -0.03152 0.01522 -0.00004 -0.00009 -0.00023 -0.00013 -0.00020 -0.00005 -0.00017 -0.00023 0.00726 -0.00785 -0.01900 0.04585 -0.01312 0.06618 0.06557 0.04943 0.10159 0.10924 -0.04122 -0.02442 0.12909 -0.06104 -0.04189 -0.00030 -0.14551 0.02843 0.14134 -0.00222 0.00092 -0.02129 0.02991 0.00116 -0.00017 -0.00010 0.00014 0.00861 0.00038 -0.00351 -0.00037 0.00123 0.00033 0.00350 0.00460 0.00492 0.00039 -0.05988 0.01664 0.04457 0.02463 -0.02010 0.05078 -0.01443 0.09835 0.05847 -0.01511 0.17472 0.00786 -0.00413 -0.04804 -0.00100 0.06270 -0.05048 -0.05381 -0.00217 0.00206 0.00347 -0.01675 -0.04874 0.05492 0.00073 0.03106 0.02155 0.02620 -0.00337 -0.00224 0.00728 -0.00121 -0.02391 -0.00065 -0.12760 0.01351 0.01316 0.04836 0.00302 -0.00275 -0.00552 -0.07108 -0.10667 -0.04192 -0.00290 -0.00149 0.37967 0.04655 0.02964 0.08825 -0.19874 -0.00516 0.47010 -0.01228 0.89635 -0.68406 -0.73856 0.40659 0.24808 0.04992 0.01432 0.01904 0.00823 -0.00682 0.00130 0.00068 -0.00012 -0.00212 0.00705 0.00028 0.00012 0.00295 0.00071 0.00068 0.00056 -0.00104 0.00073 -0.00694 -0.00277 -0.00059 0.01081 -0.00201 0.01239 0.02663 0.02496 0.05391 0.04810 -0.04237 -0.00386 0.05507 -0.02465 -0.02562 0.00007 -0.10142 0.05492 0.12603 -0.00210 0.00028 -0.02522 0.03004 0.00110 0.00024 -0.00028 0.00184 0.03108 -0.00164 -0.03596 -0.00207 0.11168 0.00113 -0.04545 0.03691 0.06603 0.00389 -0.73503 0.20205 0.19099 0.10144 -0.30538 -0.07520 -0.01654 0.96549 0.43240 -0.23651 1.75104 -0.18307 -0.02543 -0.73526 -0.00854 0.64677 -0.95631 -0.48404 -0.01721 0.01426 -0.02963 -0.47300 0.10993 0.99293 0.08859 0.58083 -0.26825 -0.06560 -0.01164 -0.03022 -0.47441 -0.02179 -0.28251 -0.02574 -0.82513 0.04744 2.18150 -1.21431 0.33687 -0.38248 0.57855 -0.48143 -0.95562 -0.08437 -0.63522 0.26161 -0.98762 -0.54192 -0.20561 -0.04737 0.07630 -0.19385 -0.66848 -0.02932 -2.30105 1.44348 1.76402 -2.33691 -0.63404 0.00291 0.07543 -0.08035 -0.00639 -0.03969 -0.01621 -0.03045 -0.01351 0.09204 -0.07555 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21489 0.78743 1.28677 1.03221 1.33955 0.46319 0.26907 0.53952 0.02058 0.00760 0.01889 1.21479 0.78625 0.92421 1.37572 1.35807 0.16688 0.53745 0.55216 0.00804 0.02586 0.01963 1.17437 0.81393 0.75758 0.42711 0.92022 0.89063 0.78989 -0.09456 -0.40652 0.16363 1.17454 0.81385 0.74357 0.73872 0.89734 0.79828 0.81947 0.13515 -0.01212 0.26568 1.17438 0.81400 0.75355 0.55751 0.91859 0.92359 0.76815 0.08677 0.13934 0.23097 1.17437 0.81402 0.75612 0.51303 0.89984 0.93487 0.78960 -0.05851 0.13243 0.20006 1.17438 0.81408 0.75497 0.52099 0.92135 0.91965 0.77820 -0.00301 0.09592 0.21718 1.17453 0.81401 0.74993 0.66088 0.76053 0.93854 0.82381 -0.02315 0.05495 0.25862 1.17442 0.81406 0.76135 0.47175 0.89327 0.95130 0.75828 0.00820 0.10669 0.23840 1.17443 0.81423 0.75471 0.60353 0.94254 0.92459 0.74038 0.19967 0.14258 0.26447 0.51483 0.25091 0.50894 0.21601 0.51166 0.23395 0.51179 0.25935 0.51197 0.26513 0.51486 0.27320 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br Br C C C C C C C C H H H H H H 0.020294 0.030945 0.563717 -0.374488 -0.366837 -0.155836 -0.193714 -0.212646 -0.177718 -0.561121 0.234265 0.275049 0.254391 0.228854 0.222906 0.211939 0.00000 -4.51891339e-01 6.60431634e-01 -1.47971394e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1486 1.6786 -0.3761 2.0685 -75.1804 -72.0198 -81.7154 -1.8696 0.3539 -2.1919 1.1248 4.2854 -5.4102 -1.8696 0.3539 -2.1919 -95.9866 86.0567 -24.3703 -24.3333 27.0000 -8.3423 -21.4488 24.6232 -10.7194 0.3736 -2334.1456 -1019.0578 -160.9010 -67.8007 18.5563 -47.1300 91.3577 15.8292 119.6200 -566.0590 -468.6260 -212.4750 24.9787 5.3246 -14.1602 0 -334.7503235 7.469E-9 1.404E-5 0.8362588,3.1861199,-4.0223787,-1.3900358,0.2631321,-1.6296605 C01 [X(C8H6Br2)] -0.4518913 0.6604316 -0.1479714 @ 0.000001503 0.000000207 0.000005022 -0.000005014 -0.000009665 -0.000002032 0.000000788 0.000010196 0.000000372 -0.000019131 -0.000036256 0.000004690 0.000035485 0.000006363 -0.000006012 -0.000007484 0.000019043 -0.000000150 -0.000023773 0.000002334 -0.000006233 0.000024979 -0.000021633 0.000008224 0.000020346 -0.000013671 -0.000001396 -0.000039449 0.000022276 0.000001808 0.000024304 0.000001694 0.000001224 -0.000001129 -0.000005403 0.000004094 0.000003225 -0.000003632 -0.000006364 -0.000005451 0.000013862 0.000001534 0.000005563 0.000010178 -0.000000315 -0.000014763 0.000004107 -0.000004466 255.89359999999988 AuxInfo=1/0/N:10,9,5,7,6,3,8,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16BrBrC3C3C3C3C3C3C3C3HHHHHH/rB:;;s1s3;s3;s4;s5;s2s6s7;s3;s9;s5;s6;s7;s9;s10;s10;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000090377 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C8H6Br2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 255.89359999999988 0 1 AuxInfo=1/0/N:10,9,5,7,6,3,8,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16BrBrC3C3C3C3C3C3C3C3HHHHHH/rB:;;s1s3;s3;s4;s5;s2s6s7;s3;s9;s5;s6;s7;s9;s10;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25624.inp" -scrdir="/scratch/" chk=000090377-Freq.chk nprocshared=8 mem=31GB #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 000090377 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 79 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000086 0.000031 0.070144 0.016019 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.663102e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 410.4868496131 114 254 114 34 34 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.89359999999988 AuxInfo=1/0/N:10,9,5,7,6,3,8,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16BrBrC3C3C3C3C3C3C3C3HHHHHH/rB:;;s1s3;s3;s4;s5;s2s6s7;s3;s9;s5;s6;s7;s9;s10;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 5.759027 0.000000 2.975899 4.816316 0.000000 1.971439 4.233237 1.425389 0.000000 4.274308 4.237406 1.427339 2.417615 0.000000 2.878017 2.916070 2.491202 1.411061 2.815910 0.000000 4.781892 2.926892 2.487348 2.812716 1.405636 2.455694 0.000000 4.208209 1.958342 2.857981 2.423405 2.424131 1.407993 1.411437 0.000000 3.273992 6.293690 1.477378 2.542651 2.538435 3.848190 3.840047 4.335351 0.000000 4.614236 7.190679 2.539105 3.820864 3.048196 5.027406 4.453549 5.262852 1.361717 0.000000 5.149555 5.081316 2.176080 3.414564 1.094486 3.910317 2.154545 3.410604 2.747718 2.727968 0.000000 2.940591 3.022645 3.475122 2.179679 3.907876 1.091976 3.447190 2.180060 4.721494 5.975899 5.002292 0.000000 5.874921 3.035948 3.473543 3.905984 2.176184 3.446355 1.093270 2.181872 4.713947 5.110668 2.484621 4.351693 0.000000 2.704433 6.837161 2.184594 2.717105 3.484750 4.125942 4.670462 4.908256 1.096591 2.109970 3.825158 4.811056 5.628434 0.000000 5.124609 8.252913 3.517172 4.678557 4.140646 5.969178 5.545360 6.312016 2.136242 1.094478 3.788557 6.857661 6.200070 2.429100 0.000000 5.408933 7.061275 2.863246 4.274395 2.825451 5.284794 4.175430 5.225596 2.168101 1.096137 2.137253 6.317529 4.621494 3.113031 1.858730 0.000000 C8H6Br2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.89359999999988 AuxInfo=1/0/N:10,9,5,7,6,3,8,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16BrBrC3C3C3C3C3C3C3C3HHHHHH/rB:;;s1s3;s3;s4;s5;s2s6s7;s3;s9;s5;s6;s7;s9;s10;s10;/rC:;;;;;;;;;;;;;;;; 1.0157859 0.3162784 0.2411841 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= 2485 NPrTT= 12133 LenC2= 2439 LenP2D= 8932. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 114 RedAO= T EigKep= 6.87D-04 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 114 114 114 114 114 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -334.605318290907 -334.641749100170 -0.036430809263 -334.743918572125 -0.102169471956 -334.742535794653 0.001382777472 -334.748881561634 -0.006345766981 -334.750323700128 -0.001442138494 -334.750335067704 -0.000011367576 -334.750340152997 -0.000005085293 -334.750340254246 -0.000000101248 -334.750340306114 -0.000000051868 -334.750340307746 -0.000000001632 -334.750340308723 -0.000000000976 -334.750340308740 -0.000000000017 -334.750340308742 -0.000000000002 -334.750340309 14 3.153025321154e+02 -1.586918141068e+03 5.263784190306e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22495292. IVT= 59350 IEndB= 59350 NGot= 4160749568 MDV= 4139202929 LenX= 4139202929 LenY= 4139189492 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 4160749290 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22484689. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 49 vectors produced by pass 0 Test12= 5.33D-15 1.96D-09 XBig12= 4.55D+02 1.57D+01. AX will form 49 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.33D-15 1.96D-09 XBig12= 7.10D+01 1.36D+00. 48 vectors produced by pass 2 Test12= 5.33D-15 1.96D-09 XBig12= 9.77D-01 1.82D-01. 48 vectors produced by pass 3 Test12= 5.33D-15 1.96D-09 XBig12= 1.06D-03 5.20D-03. 39 vectors produced by pass 4 Test12= 5.33D-15 1.96D-09 XBig12= 1.52D-07 3.92D-05. 10 vectors produced by pass 5 Test12= 5.33D-15 1.96D-09 XBig12= 1.33D-11 3.86D-07. 2 vectors produced by pass 6 Test12= 5.33D-15 1.96D-09 XBig12= 1.75D-15 6.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 244 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.838 -18.284 139.743 -0.047 0.126 40.595 349.438 -42.665 282.514 -0.189 0.388 56.386 (Enter /mnt/data/applications/G09/g09/l716.exe) PT327.700S 2017-06-16T20:47:20.000+02:00 -9.98143 -9.98011 -9.94897 -9.94053 -9.93636 -9.93574 -9.92501 -9.91331 -0.82662 -0.77996 -0.75555 -0.72625 -0.69359 -0.66800 -0.58639 -0.56277 -0.52629 -0.47324 -0.45414 -0.42242 -0.41496 -0.39813 -0.38594 -0.37390 -0.35076 -0.33809 -0.32314 -0.31386 -0.28973 -0.26719 -0.26326 -0.26161 -0.23925 -0.21534 -0.09115 -0.07269 -0.06565 -0.04183 -0.01065 0.03097 0.04263 0.04700 0.05064 0.05563 0.05877 0.08788 0.08825 0.11823 0.12746 0.14036 0.15883 0.17239 0.17950 0.19129 0.21250 0.23810 0.25161 0.26427 0.28288 0.29697 0.30539 0.31697 0.32968 0.33121 0.34534 0.34675 0.36341 0.36897 0.37490 0.37749 0.37907 0.39321 0.40948 0.41274 0.42248 0.42724 0.45185 0.46428 0.47147 0.49221 0.50091 0.52118 0.52979 0.55529 0.58913 0.59430 0.67356 0.71565 0.72636 0.76974 0.78234 0.88687 0.89836 0.95463 0.96937 0.97770 1.01588 1.08392 1.11624 1.15416 1.22662 1.29942 1.34011 1.39270 7.19553 8.13485 22.24843 22.46451 22.52802 22.54791 22.62898 22.67713 22.69118 22.75581 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br Br C C C C C C C C H H H H H H 0.020299 0.030952 0.563551 -0.374482 -0.366728 -0.155860 -0.193737 -0.212597 -0.177758 -0.561071 0.234282 0.275052 0.254399 0.228867 0.222907 0.211923 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br Br C C C C C C C C 0.020299 0.030952 0.563551 -0.374482 -0.132446 0.119192 0.060662 -0.212597 0.051110 -0.126241 0.00000 -2.57417973e-01 7.71884380e-01 -1.62327301e-03 1.90837710e+02 -1.82836632e+01 1.39742664e+02 -4.74665174e-02 1.25598288e-01 4.05951219e+01 -5.1622 -4.7219 -0.0003 0.0002 0.0003 0.8779 21.5586 91.3810 124.7279 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 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 20.7742 91.3780 124.7271 141.1697 168.8672 254.2644 283.1915 308.1902 332.8794 423.2719 512.2096 523.1430 602.9822 635.9509 656.5812 754.9172 784.2839 833.2491 880.0654 940.5070 961.9252 1004.9151 1018.6971 1030.1628 1081.9370 1140.7255 1213.4059 1268.8029 1309.6630 1349.0508 1376.1408 1432.3978 1454.2101 1545.9275 1580.9301 1641.0899 3104.9931 3131.4605 3150.3406 3175.6536 3185.0517 3208.8613 2.4118 3.3843 22.0982 5.2534 5.0845 12.5015 3.4904 8.6875 3.9832 2.6450 4.2076 4.2660 4.4040 2.0937 6.8961 2.2046 4.8605 1.6325 1.4199 1.3393 1.3715 4.7180 1.1591 1.6708 2.2531 1.5981 1.8062 1.4640 1.4349 2.8512 4.7220 1.4753 1.9717 6.8991 6.8755 4.2029 1.0608 1.0917 1.0878 1.0966 1.0934 1.1135 0.0006 0.0166 0.2025 0.0617 0.0854 0.4762 0.1649 0.4862 0.2600 0.2792 0.6504 0.6879 0.9434 0.4989 1.7516 0.7403 1.7615 0.6678 0.6480 0.6980 0.7477 2.8072 0.7087 1.0447 1.5539 1.2253 1.5668 1.3886 1.4501 3.0573 5.2687 1.7834 2.4567 9.7145 10.1246 6.6690 6.0259 6.3071 6.3608 6.5158 6.5355 6.7551 0.1475 0.1231 0.0081 0.4777 0.3538 2.4986 1.7931 2.5830 4.7583 15.0513 3.0783 4.6820 16.1197 2.2929 21.9780 0.2770 38.7177 40.1022 15.6761 78.1766 5.7252 57.4698 17.4059 1.2564 39.0078 2.6363 5.7157 0.0179 3.2940 17.7680 12.2698 35.2812 86.2113 17.1763 61.5119 10.1366 6.0759 8.7771 4.0728 4.3010 0.2034 18.2856 35 35 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 -0.02 0.00 0.00 -0.14 0.00 -0.01 0.26 0.00 0.00 -0.22 0.00 0.00 0.04 0.00 0.00 -0.11 0.00 0.01 -0.52 0.00 0.00 0.16 0.00 -0.02 0.72 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.16 0.00 0.00 -0.08 0.00 0.00 -0.24 0.00 0.00 -0.13 0.00 0.00 0.26 0.00 0.01 0.09 0.00 0.00 -0.16 0.00 0.00 -0.05 0.00 0.00 -0.32 -0.01 0.00 0.66 0.00 0.00 0.36 0.01 0.01 -0.35 0.33 -0.04 0.00 -0.23 -0.22 0.00 -0.07 0.20 0.00 -0.01 0.22 0.00 -0.07 0.22 0.00 -0.03 0.27 0.00 -0.04 0.25 0.00 -0.05 0.25 0.00 -0.10 0.11 -0.01 -0.21 0.06 0.00 -0.09 0.22 0.00 -0.01 0.28 0.00 -0.06 0.27 0.00 -0.02 0.03 -0.02 -0.23 -0.03 0.00 -0.29 0.12 0.02 0.00 0.00 0.07 0.00 0.00 0.04 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