Gaussian 09 GINC-KIMIK2067 CBGUSER 000269253 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 263.87429999999995 0 1 AuxInfo=1/0/N:10,8,6,9,7,1,2,5,4,3/E:(6,7)/CRV:3.3,4.3,8.2,10.1/rA:16BrBrO1NN2C3CCC3CHHHHHH/rB:;;;s4;s5;s1s2s6;s6;s3s4s7;s8;s8;s8;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13706.inp" -scrdir="/scratch/" chk=000269253.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 000269253 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 79 16 14 14 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 14.0030740 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 2 2 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 4 4 4 5 6 6 7 8 8 8 10 10 10 7 7 9 5 9 13 6 7 8 9 10 11 12 14 15 16 1.9254 1.9281 1.196 1.3833 1.4234 1.0165 1.3166 1.5286 1.4889 1.5594 1.5271 1.113 1.1142 1.0964 1.0977 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 4 5 5 7 1 1 1 2 2 6 6 6 6 10 10 11 3 3 4 8 8 8 14 14 15 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 9 13 13 6 7 8 8 2 6 9 6 9 9 10 11 12 11 12 12 4 7 7 14 15 16 15 16 16 114.0637 118.6022 127.3331 109.5675 111.1381 125.5087 123.3531 112.1759 111.9203 109.6266 111.1802 109.1369 102.3217 111.3336 110.0587 109.4947 110.0586 109.9297 105.8166 126.1637 130.9315 102.9045 111.012 111.6929 111.5248 107.5302 107.5163 107.3483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 5 5 13 13 4 4 5 5 5 8 8 8 5 5 5 7 7 7 1 1 2 2 6 6 6 6 6 11 11 11 12 12 12 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 9 9 9 9 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 3 7 3 7 7 8 1 2 9 1 2 9 10 11 12 10 11 12 3 4 3 4 3 4 14 15 16 14 15 16 14 15 16 0.0787 179.7431 179.7092 -0.4738 0.0798 179.8968 0.3817 -179.5148 -117.9301 115.7519 -0.6397 61.969 -64.349 179.2594 73.664 -164.0196 -48.1027 -106.2205 16.096 132.0129 -60.6523 119.5433 62.572 -117.2324 -179.572 0.6236 -179.3747 60.6217 -59.5016 58.3088 -61.6948 178.1819 -57.861 -177.8646 62.0121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 100 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= 2418 LenP2D= 8917. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 114 RedAO= T EigKep= 2.67D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00278 0.00406 0.01139 0.01402 0.02171 0.03391 0.04067 0.05068 0.05538 0.05658 0.06452 0.09828 0.09971 0.12123 0.13640 0.14122 0.14676 0.15507 0.15967 0.16403 0.16658 0.17532 0.19570 0.21863 0.23852 0.25821 0.26091 0.27283 0.30115 0.32046 0.32372 0.32872 0.33903 0.34127 0.34443 0.35481 0.40226 0.45102 0.46389 0.57208 0.85573 RFO step: Lambda=-6.59060100D-07. 1 2 3 0.00260899 0.00000550 0.00000000 0.00000406 0.00000146 0.00000146 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 A25 A26 A27 A28 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 3.80998 3.79821 2.35903 2.68543 2.63203 1.92377 2.51099 2.86605 2.83868 2.97259 2.91312 2.09576 2.09592 2.08595 2.08503 2.08506 2.01575 2.06758 2.19985 1.88126 1.93905 2.14680 2.19734 1.93556 1.94649 1.90085 1.95836 1.91118 1.80629 1.98676 1.88884 1.89075 1.92589 1.92557 1.83972 2.23905 2.26173 1.78241 1.91939 1.93945 1.94124 1.89339 1.89307 1.87573 -0.00161 -3.14025 -3.13630 0.00501 0.00210 -3.13978 -0.00293 3.13960 -2.03509 2.06445 0.00575 1.10553 -1.07812 -3.13682 0.03196 2.17984 -2.11693 -3.10854 -0.96067 1.02575 -1.07530 2.06658 1.04395 -2.09736 3.13522 -0.00608 3.13160 1.03488 -1.05411 1.00408 -1.09264 3.10156 -1.02181 -3.11853 1.07566 -0.00019 0.00014 0.00001 -0.00008 -0.00003 0.00001 0.00003 -0.00004 0.00000 -0.00016 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00007 0.00005 0.00003 0.00006 -0.00007 0.00012 -0.00005 -0.00001 0.00008 0.00004 -0.00008 -0.00005 0.00002 -0.00003 0.00008 -0.00001 -0.00001 0.00002 -0.00004 -0.00011 0.00005 0.00006 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00004 0.00006 0.00001 0.00003 -0.00002 -0.00002 -0.00004 -0.00003 0.00006 -0.00004 -0.00003 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00007 0.00005 0.00006 0.00004 -0.00005 -0.00006 0.00004 0.00004 0.00005 -0.00002 -0.00003 -0.00002 0.00002 0.00002 0.00003 -0.00065 0.00153 0.00016 0.00062 -0.00006 -0.00001 -0.00042 0.00058 0.00003 -0.00036 0.00023 -0.00008 -0.00002 0.00000 0.00013 -0.00001 -0.00015 -0.00033 0.00048 0.00008 -0.00012 0.00003 0.00008 -0.00062 0.00167 0.00105 -0.00126 -0.00083 0.00008 0.00017 -0.00052 0.00037 -0.00039 -0.00018 0.00059 0.00012 -0.00023 0.00012 -0.00020 -0.00003 0.00010 0.00016 0.00020 -0.00021 0.00144 -0.00056 -0.00166 -0.00159 0.00051 0.00058 -0.00053 -0.00021 -0.00243 -0.00194 -0.00038 -0.00276 -0.00227 -0.00071 0.00121 0.00044 0.00105 0.00158 0.00080 0.00142 0.00364 0.00356 0.00302 0.00295 0.00120 0.00112 0.00223 0.00218 0.00240 0.00308 0.00303 0.00326 0.00269 0.00265 0.00287 -0.00162 0.00095 0.00005 -0.00026 0.00014 0.00000 0.00010 -0.00022 -0.00010 -0.00032 -0.00008 0.00003 -0.00006 -0.00001 0.00001 0.00002 -0.00014 0.00026 -0.00012 0.00007 -0.00006 0.00024 -0.00018 0.00032 0.00070 0.00084 -0.00111 -0.00080 0.00005 0.00019 0.00073 -0.00042 0.00060 -0.00047 -0.00070 -0.00037 0.00029 0.00008 0.00014 -0.00015 -0.00005 -0.00018 0.00004 0.00020 -0.00017 -0.00050 -0.00010 -0.00020 0.00026 0.00017 0.00047 0.00187 -0.00192 -0.00204 -0.00058 -0.00336 -0.00348 -0.00202 -0.00063 0.00081 0.00015 0.00097 0.00241 0.00176 0.00156 0.00165 0.00199 0.00208 0.00034 0.00043 0.00268 0.00291 0.00279 0.00114 0.00136 0.00125 0.00191 0.00214 0.00202 -0.00227 0.00248 0.00020 0.00036 0.00008 -0.00001 -0.00032 0.00036 -0.00008 -0.00068 0.00016 -0.00004 -0.00007 -0.00001 0.00015 0.00001 -0.00029 -0.00006 0.00036 0.00015 -0.00017 0.00027 -0.00010 -0.00029 0.00236 0.00188 -0.00237 -0.00164 0.00013 0.00036 0.00021 -0.00005 0.00021 -0.00065 -0.00010 -0.00026 0.00006 0.00020 -0.00006 -0.00018 0.00005 -0.00002 0.00023 -0.00001 0.00127 -0.00106 -0.00176 -0.00178 0.00078 0.00076 -0.00006 0.00165 -0.00436 -0.00398 -0.00096 -0.00612 -0.00575 -0.00273 0.00058 0.00125 0.00121 0.00255 0.00322 0.00318 0.00520 0.00522 0.00501 0.00503 0.00154 0.00156 0.00491 0.00509 0.00519 0.00422 0.00440 0.00450 0.00461 0.00479 0.00489 3.80771 3.80069 2.35923 2.68579 2.63211 1.92376 2.51068 2.86641 2.83860 2.97191 2.91328 2.09572 2.09585 2.08594 2.08517 2.08508 2.01546 2.06751 2.20021 1.88141 1.93888 2.14707 2.19723 1.93528 1.94885 1.90273 1.95599 1.90954 1.80641 1.98712 1.88905 1.89070 1.92609 1.92492 1.83962 2.23879 2.26179 1.78261 1.91933 1.93927 1.94129 1.89337 1.89330 1.87572 -0.00033 -3.14132 -3.13806 0.00323 0.00287 -3.13902 -0.00299 3.14125 -2.03944 2.06047 0.00479 1.09941 -1.08387 -3.13955 0.03254 2.18109 -2.11572 -3.10600 -0.95745 1.02893 -1.07010 2.07180 1.04896 -2.09233 3.13676 -0.00452 3.13650 1.03996 -1.04892 1.00830 -1.08824 3.10606 -1.01721 -3.11375 1.08056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000053 0.009036 0.002609 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.698110e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 4 4 5 6 6 7 8 8 8 10 10 10 7 7 9 5 9 13 6 7 8 9 10 11 12 14 15 16 2.0162 2.0099 1.2483 1.4211 1.3928 1.018 1.3288 1.5166 1.5022 1.573 1.5416 1.109 1.1091 1.1038 1.1033 1.1034 -DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 9 4 5 5 7 1 1 1 2 2 6 6 6 6 10 10 11 3 3 4 8 8 8 14 14 15 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 9 13 13 6 7 8 8 2 6 9 6 9 9 10 11 12 11 12 12 4 7 7 14 15 16 15 16 16 115.4941 118.4635 126.0422 107.788 111.0993 123.0026 125.8981 110.8997 111.5255 108.9106 112.2056 109.5025 103.4927 113.8329 108.2225 108.3322 110.3451 110.3269 105.408 128.2881 129.5874 102.1245 109.9731 111.1226 111.2248 108.4831 108.4649 107.4713 -DE/DX = -0.0001|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 9 13 5 5 13 13 4 4 5 5 5 8 8 8 5 5 5 7 7 7 1 1 2 2 6 6 6 6 6 11 11 11 12 12 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 5 9 9 9 9 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 6 6 3 7 3 7 7 8 1 2 9 1 2 9 10 11 12 10 11 12 3 4 3 4 3 4 14 15 16 14 15 16 14 15 -0.092 -179.9232 -179.6965 0.2873 0.12 -179.8961 -0.1682 179.8859 -116.6019 118.2841 0.3293 63.3422 -61.7719 -179.7266 1.8314 124.8957 -121.291 -178.1064 -55.0421 58.7712 -61.6103 118.4062 59.8139 -120.1697 179.635 -0.3485 179.4274 59.2941 -60.3962 57.5298 -62.6035 177.7062 -58.5454 -178.6787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 0 263.87429999999995 AuxInfo=1/0/N:10,8,6,9,7,1,2,5,4,3/E:(6,7)/CRV:3.3,4.3,8.2,10.1/rA:16BrBrO1NN2C3CCC3CHHHHHH/rB:;;;s4;s5;s1s2s6;s6;s3s4s7;s8;s8;s8;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 3.198021 0.000000 3.381952 3.386685 0.000000 3.750459 3.722017 2.337917 0.000000 3.763457 3.734874 3.495781 1.383291 0.000000 2.870745 2.860799 3.587524 2.206114 1.316623 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.21781 0.77760 1.37741 1.26041 1.00780 0.51505 0.41365 0.20316 0.02614 0.02493 0.01847 1.21797 0.77586 1.35908 1.17635 1.10692 0.50199 0.34863 0.27982 0.02285 0.02328 0.01929 1.13246 0.85918 0.97917 0.82707 1.08162 1.30552 1.01981 0.18581 0.41226 0.32412 1.15921 0.83113 0.83562 0.70969 0.91537 1.00015 1.17400 0.11728 0.22331 0.44264 1.15996 0.83008 0.90703 0.79194 0.88069 1.09424 0.87711 0.02602 0.16651 0.25340 1.17441 0.81406 0.77003 0.29291 0.90855 0.83601 0.80627 -0.16182 -0.02778 0.19682 1.17453 0.81380 0.70142 1.04149 0.92377 0.83085 0.76755 0.22435 0.22823 0.20791 1.17421 0.81426 0.72328 0.65418 0.85398 0.93125 0.90933 0.06837 0.18825 0.13344 1.17450 0.81411 0.79169 0.13926 0.88753 0.85148 0.76701 0.05324 0.06294 0.14177 1.17422 0.81435 0.72725 0.68109 0.89970 0.93431 0.88632 0.18549 0.22534 0.15193 0.50702 0.25418 0.50556 0.25509 0.48565 0.15942 0.51415 0.25651 0.51251 0.25330 0.51176 0.25054 -2.6402 0.7672 0.5331 2.8006 -82.0378 -73.1636 -75.9317 5.2925 2.2512 -0.9347 -4.9935 3.8808 1.1127 5.2925 2.2512 -0.9347 -46.5312 103.3484 9.5106 13.4000 31.2024 13.4937 -2.4633 21.7292 4.1564 0.0991 -1225.8143 -760.3656 -555.7271 35.7126 -12.6720 68.8661 -19.5527 -21.5215 -4.1589 -319.6028 -291.9464 -214.2461 -5.5473 2.4956 6.1549 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.87429999999995 AuxInfo=1/0/N:10,8,6,9,7,1,2,5,4,3/E:(6,7)/CRV:3.3,4.3,8.2,10.1/rA:16BrBrO1NN2C3CCC3CHHHHHH/rB:;;;s4;s5;s1s2s6;s6;s3s4s7;s8;s8;s8;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 3.316005 0.000000 3.456996 3.452683 0.000000 3.782691 3.804119 2.377594 0.000000 3.823026 3.843641 3.582746 1.421068 0.000000 2.934112 2.940094 3.653710 2.222330 1.328761 0.000000 2.016156 2.009926 2.556467 2.309695 2.348778 1.516647 0.000000 3.576651 3.573293 5.094898 3.672781 2.489271 1.502164 2.688568 0.000000 2.931724 2.936879 1.248347 1.392810 2.379745 2.426504 1.573029 3.896819 0.000000 4.921972 4.959386 6.158339 4.272865 2.864396 2.550348 4.005869 1.541556 4.911845 0.000000 3.132544 3.931109 5.401898 4.255884 3.211452 2.127991 2.938362 1.109029 4.282034 2.189778 0.000000 4.000259 3.154664 5.411528 4.246784 3.193480 2.129478 2.964085 1.109114 4.289361 2.189609 1.764568 0.000000 4.679902 4.705706 2.769724 1.018018 2.105886 3.164278 3.311692 4.547021 2.155184 4.923829 5.164919 5.149188 0.000000 5.563747 5.597167 7.143037 5.354619 3.956592 3.491966 4.848914 2.181130 5.906257 1.103835 2.511676 2.517892 6.026359 0.000000 4.980487 5.587596 6.209532 4.194154 2.828939 2.825936 4.278107 2.195368 4.980798 1.103348 2.561264 3.111961 4.724853 1.791102 0.000000 5.576058 5.071353 6.229142 4.198925 2.822814 2.835817 4.303389 2.196672 4.998389 1.103368 3.112785 2.556290 4.722961 1.790913 1.779268 0.000000 0.6591618 0.5815342 0.5177019 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 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= 2418 LenP2D= 8857. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 114 RedAO= T EigKep= 2.79D-03 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 -404.887400747410 -404.354777965125 0.532622782285 -404.793759789985 -0.438981824860 -405.058678795884 -0.264919005899 -405.055814415063 0.002864380821 -405.079920306299 -0.024105891236 -405.086504338761 -0.006584032462 -405.086648203924 -0.000143865163 -405.086662358007 -0.000014154082 -405.086663910920 -0.000001552914 -405.086664165003 -0.000000254083 -405.086664169063 -0.000000004059 -405.086664169316 -0.000000000253 -405.086664169335 -0.000000000019 -405.086664169349 -0.000000000014 -405.086664169 15 3.860187918899e+02 -1.890738948368e+03 6.216611266316e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22494080. IVT= 58938 IEndB= 58938 NGot= 402653184 MDV= 381106957 LenX= 381106957 LenY= 381093520 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. -1.03872629e+00 3.01834785e-01 2.09740457e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 8 7 7 6 6 6 6 6 1 1 1 1 1 1 -0.002985620 -0.014193049 -0.025922782 0.007393254 -0.018170305 0.021765649 0.076633224 -0.013027059 -0.019971328 0.011709877 -0.013063206 -0.004997373 -0.021994778 0.008670025 0.006753844 0.011005108 -0.012219993 0.000389966 -0.007372761 0.029518161 0.004825370 -0.005314079 -0.002146142 0.013590090 -0.063647593 0.028712759 0.018777266 -0.009484407 0.002483654 -0.007932665 0.002097441 0.004874331 -0.001555177 0.001596983 -0.000568549 -0.004499249 0.002883486 -0.000248775 -0.000687242 -0.005075769 -0.002452280 0.001617688 0.001872131 -0.002179292 -0.002953184 0.000683502 0.004009721 0.000799127 0.076633224 0.018299976 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -405.099465330601 -405.099531318149 -0.000065987548 -405.099530369966 0.000000948183 -405.099531831686 -0.000001461720 -405.099531933759 -0.000000102073 -405.099531974946 -0.000000041187 -405.099531975714 -0.000000000768 -405.099531975933 -0.000000000219 -405.099531975988 -0.000000000054 -405.099531975993 -0.000000000006 -405.099531976 10 3.855585934746e+02 -1.873328736845e+03 6.132567592196e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22492650. IVT= 58938 IEndB= 58938 NGot= 402653184 MDV= 381106957 LenX= 381106957 LenY= 381093520 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 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 -18.781154 -14.086253 -14.076782 -10.046296 -10.042432 -9.984935 -9.929865 -9.898842 -1.006627 -0.964362 -0.819702 -0.793548 -0.752838 -0.715188 -0.691564 -0.609215 -0.572359 -0.538137 -0.490316 -0.457754 -0.422011 -0.416782 -0.416257 -0.397149 -0.377727 -0.348742 -0.346638 -0.333775 -0.320050 -0.302272 -0.283342 -0.274428 -0.272451 -0.265908 -0.237537 -0.237313 -0.135649 -0.108780 -0.039975 -0.002923 0.025231 0.026800 0.034457 0.050974 0.061767 0.067046 0.068759 0.073238 0.085706 0.117911 0.133644 0.145093 0.164189 0.167475 0.173613 0.187385 0.188848 0.200933 0.221566 0.263745 0.264867 0.297710 0.309068 0.312845 0.321491 0.326300 0.346260 0.373674 0.376006 0.398180 0.402253 0.412873 0.426262 0.436409 0.461449 0.466101 0.474467 0.477377 0.480262 0.494682 0.511193 0.542919 0.577905 0.611987 0.639470 0.655805 0.704602 0.757677 0.776423 0.799296 0.821201 0.876912 0.899421 0.941254 1.034834 1.041818 1.063746 1.090830 1.105161 1.125955 1.250411 1.396345 1.421375 1.651395 6.881866 6.961753 22.340867 22.429772 22.557028 22.588317 22.651739 31.387247 31.476215 41.519457 29.116967 22.045099 22.047488 15.957277 15.959865 15.954688 15.957092 15.957433 2.171434 2.397530 1.247489 1.694412 0.552079 1.558264 1.385965 1.421856 1.628776 1.563803 1.525532 1.044878 1.219487 1.102676 1.215527 2.357076 1.222200 1.362004 1.493443 1.156206 1.218441 1.335450 1.039888 1.314849 0.787781 0.756829 2.145765 1.863748 1.628792 1.481572 2.065329 1.625072 1.117420 0.414898 0.339744 1.367311 0.300573 1.612877 0.427189 0.500916 1.366679 1.239736 1.646845 1.759617 0.992787 1.125572 1.553575 1.106285 1.110279 1.597680 1.406142 1.352672 1.526359 2.378053 1.666014 1.336442 1.647255 1.311153 1.256815 1.283655 2.019858 1.242868 1.489029 1.786477 1.367001 2.726442 1.291155 2.166313 1.999313 1.165561 2.530886 3.062252 1.773018 2.148761 1.948316 1.993116 1.706202 2.267623 2.104235 2.541507 2.572800 2.678692 2.993627 2.930522 2.970192 3.055483 2.768605 3.069904 2.468101 2.676070 2.627121 2.687247 3.712740 2.973483 3.757700 5.141170 3.189686 3.341705 57.407988 57.402418 57.402369 57.375926 57.374710 80.088670 80.051680 105.842849 3.855585934746D+02 PT2119.300S 2018-02-28T16:03:15.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br Br O N N C C C C C H H H H H H 0.157571 0.167959 -0.127020 -0.408396 0.013030 0.390544 -0.913902 -0.450556 0.316468 -0.680014 0.238804 0.239345 0.354932 0.229340 0.234192 0.237703 0.00000 -9.98494 -9.92986 -9.89884 -1.00663 -0.96436 -0.81970 -0.79355 -0.75284 -0.71519 -0.69156 -0.60921 -0.57236 -0.53814 -0.49032 -0.45775 -0.42201 -0.41678 -0.41626 -0.39715 -0.37773 -0.34874 -0.34664 -0.33378 -0.32005 -0.30227 -0.28334 -0.27443 -0.27245 -0.26591 -0.23754 -0.23731 -0.13565 -0.10878 -0.03998 -0.00292 0.02523 0.02680 0.03446 0.05097 0.06177 0.06705 0.06876 0.07324 0.08571 0.11791 0.13364 0.14509 0.16419 0.16748 0.17361 0.18738 0.18885 0.20093 0.22157 0.26374 0.26487 0.29771 0.30907 0.31285 0.32149 0.32630 0.34626 0.37367 0.37601 0.39818 0.40225 0.41287 0.42626 0.43641 0.46145 0.46610 0.47447 0.47738 0.48026 0.49468 0.51119 0.54292 0.57791 0.61199 0.63947 0.65580 0.70460 0.75768 0.77642 0.79930 0.82120 0.87691 0.89942 0.94125 1.03483 1.04182 1.06375 1.09083 1.10516 1.12595 1.25041 1.39634 1.42137 1.65139 6.88187 6.96175 22.34087 22.42977 22.55703 22.58832 22.65174 31.38725 31.47622 41.51946 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|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 -18.78115 -14.08625 -14.07678 -10.04630 -10.04243 -9.98494 -9.92986 -9.89884 -1.00663 -0.96436 -0.81970 -0.79355 -0.75284 -0.71519 -0.69156 -0.60921 -0.57236 -0.53814 -0.49032 -0.45775 -0.42201 -0.41678 -0.41626 -0.39715 -0.37773 -0.34874 -0.34664 -0.33378 -0.32005 -0.30227 -0.28334 -0.27443 -0.27245 -0.26591 -0.23754 -0.23731 -0.13565 -0.10878 -0.03998 -0.00292 0.02523 0.02680 0.03446 0.05097 0.06177 0.06705 0.06876 0.07324 0.08571 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-0.04087 0.00923 -0.00065 -0.07879 -0.10722 0.00043 -0.12600 0.08575 -0.02639 0.02098 0.02904 0.04563 0.18521 -0.14856 0.15893 -0.10269 -0.19033 -0.97626 0.81941 -0.47931 0.19750 0.05652 0.38407 -0.23696 -0.04615 0.02339 -0.04178 0.01292 -0.00281 0.01384 0.01114 -0.00054 0.00478 -0.00250 -0.00070 -0.00001 -0.00003 0.00023 0.00057 0.00046 0.00042 -0.00011 0.00387 -0.00168 0.00056 -0.00525 -0.00123 -0.00058 0.00128 0.00661 0.02204 0.00861 0.01614 -0.01682 0.01362 -0.01495 0.02368 0.06288 -0.00008 0.00663 -0.01546 0.08211 0.10671 0.13490 -0.02005 0.01909 0.00210 0.02554 0.00864 0.00188 -0.03388 0.01137 0.00386 0.03736 -0.04857 0.14682 0.04016 -0.23049 -0.02695 -0.02603 0.02192 0.01130 0.03458 -0.27973 -0.88320 0.14832 0.03257 1.52127 -0.09953 -1.11861 1.15493 -0.14263 0.52971 0.30967 -0.22244 -0.16018 -0.06243 0.17088 -0.14281 -0.46285 0.18956 0.35937 -0.22024 0.18693 0.47041 -0.11092 -0.49077 -0.29906 -0.08780 0.00415 -0.10245 0.33558 -0.08463 -0.15228 -0.09340 0.16079 -0.31878 -0.05542 -0.06787 0.35424 -0.44758 -0.23168 -0.25962 0.03471 0.06685 -0.02424 -0.91477 1.02734 -0.80270 -0.00786 0.33852 1.79312 -1.27046 0.76898 0.33402 0.11979 0.22212 -0.01805 0.01663 -0.20175 0.11075 -0.05225 0.00274 -0.10001 -0.09099 0.09485 0.00051 -0.00584 -0.00109 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.21984 0.77365 1.37338 1.09979 1.15308 0.53059 0.31627 0.34445 0.02458 0.02163 0.01828 1.21970 0.77451 1.38150 1.31229 0.93366 0.53474 0.47269 0.17996 0.02503 0.02445 0.01492 1.13256 0.85909 0.98285 0.85289 1.03854 1.28917 1.03587 0.19796 0.42596 0.35530 1.15922 0.83111 0.83586 0.71088 0.89610 1.01591 1.17208 0.10768 0.23452 0.44343 1.16011 0.82990 0.91609 0.83053 0.87813 1.04707 0.88084 0.04932 0.15137 0.26390 1.17445 0.81407 0.77254 0.32383 0.91062 0.84068 0.78937 -0.15931 -0.03117 0.18451 1.17470 0.81377 0.70697 1.04724 0.91560 0.80294 0.72861 0.16057 0.21608 0.24155 1.17423 0.81424 0.72485 0.63375 0.84158 0.91181 0.93493 0.04694 0.14847 0.18065 1.17454 0.81418 0.79081 0.15405 0.87767 0.84339 0.76226 0.03048 0.07774 0.14906 1.17423 0.81439 0.72525 0.69021 0.87773 0.90246 0.93019 0.16714 0.16431 0.22567 0.50648 0.25233 0.50639 0.25179 0.48432 0.15867 0.51030 0.27200 0.50915 0.26094 0.50915 0.26044 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br Br O N N C C C C C H H H H H H 0.124451 0.126548 -0.170195 -0.406769 -0.007270 0.380406 -0.808027 -0.411448 0.325829 -0.671575 0.241181 0.241824 0.357011 0.217705 0.229915 0.230415 0.00000 -1.31604601e+00 3.08447759e-01 -1.28847718e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3451 0.7840 -0.3275 3.4513 -84.9239 -72.6720 -75.5242 4.5366 -1.8258 -0.6293 -7.2172 5.0347 2.1825 4.5366 -1.8258 -0.6293 -82.7200 110.7362 -30.7618 1.0954 28.1421 -14.1221 -8.1138 26.2555 -19.7732 -2.2654 -1395.8811 -799.2724 -583.1782 84.5639 -49.0979 111.7749 51.3309 -35.5335 31.8997 -356.2512 -319.1617 -225.7450 15.2081 -26.8936 22.0753 0 -405.099532 9.935E-9 1.227E-4 -5.3658288,3.7431982,1.6226306,3.3728782,-1.3574552,-0.4678915 C01 [X(C5H6Br2N2O1)] -1.316046 0.3084478 -0.1288477 @ -0.000002104 0.000113010 0.000162148 -0.000003200 -0.000006832 0.000135666 0.000017208 0.000071700 -0.000038868 -0.000005723 0.000082242 -0.000013597 0.000186392 -0.000014989 0.000055796 -0.000124379 0.000076448 0.000183517 0.000107721 -0.000020368 -0.000618623 0.000108307 0.000001356 -0.000108963 -0.000231120 -0.000171454 0.000193974 -0.000007504 -0.000025872 0.000064331 -0.000055699 -0.000037218 0.000047076 -0.000006418 -0.000062554 -0.000020888 0.000006019 0.000007826 -0.000014142 0.000003372 -0.000005893 0.000015546 -0.000023219 0.000000101 -0.000019095 0.000030346 -0.000007503 -0.000023878 263.87429999999995 AuxInfo=1/0/N:10,8,6,9,7,1,2,5,4,3/E:(6,7)/CRV:3.3,4.3,8.2,10.1/rA:16BrBrO1NN2C3CCC3CHHHHHH/rB:;;;s4;s5;s1s2s6;s6;s3s4s7;s8;s8;s8;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000269253 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H6Br2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.87429999999995 0 1 AuxInfo=1/0/N:10,8,6,9,7,1,2,5,4,3/E:(6,7)/CRV:3.3,4.3,8.2,10.1/rA:16BrBrO1NN2C3CCC3CHHHHHH/rB:;;;s4;s5;s1s2s6;s6;s3s4s7;s8;s8;s8;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1889.inp" -scrdir="/scratch/" chk=000269253-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 000269253 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 79 16 14 14 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 14.0030740 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 2 2 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| 0.000630 0.000130 0.085274 0.029112 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.280161e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 469.4138704528 114 254 114 36 36 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 0 263.87429999999995 AuxInfo=1/0/N:10,8,6,9,7,1,2,5,4,3/E:(6,7)/CRV:3.3,4.3,8.2,10.1/rA:16BrBrO1NN2C3CCC3CHHHHHH/rB:;;;s4;s5;s1s2s6;s6;s3s4s7;s8;s8;s8;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 3.316005 0.000000 3.456996 3.452683 0.000000 3.782690 3.804118 2.377594 0.000000 3.823026 3.843641 3.582746 1.421067 0.000000 2.934112 2.940094 3.653709 2.222329 1.328761 0.000000 2.016156 2.009926 2.556467 2.309695 2.348778 1.516647 0.000000 3.576651 3.573293 5.094897 3.672780 2.489271 1.502164 2.688568 0.000000 2.931724 2.936880 1.248346 1.392810 2.379746 2.426504 1.573029 3.896819 0.000000 4.921971 4.959386 6.158339 4.272864 2.864395 2.550348 4.005869 1.541555 4.911844 0.000000 3.132544 3.931109 5.401898 4.255884 3.211452 2.127991 2.938362 1.109029 4.282035 2.189777 0.000000 4.000259 3.154663 5.411528 4.246783 3.193480 2.129478 2.964085 1.109114 4.289361 2.189609 1.764568 0.000000 4.679902 4.705706 2.769724 1.018018 2.105886 3.164277 3.311692 4.547021 2.155184 4.923828 5.164919 5.149188 0.000000 5.563747 5.597168 7.143037 5.354618 3.956592 3.491966 4.848915 2.181130 5.906258 1.103836 2.511676 2.517892 6.026359 0.000000 4.980486 5.587596 6.209532 4.194153 2.828939 2.825935 4.278108 2.195367 4.980798 1.103348 2.561264 3.111962 4.724852 1.791102 0.000000 5.576058 5.071353 6.229142 4.198924 2.822814 2.835818 4.303389 2.196672 4.998390 1.103369 3.112785 2.556290 4.722961 1.790914 1.779268 0.000000 C5H6Br2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.87429999999995 AuxInfo=1/0/N:10,8,6,9,7,1,2,5,4,3/E:(6,7)/CRV:3.3,4.3,8.2,10.1/rA:16BrBrO1NN2C3CCC3CHHHHHH/rB:;;;s4;s5;s1s2s6;s6;s3s4s7;s8;s8;s8;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; 0.6591619 0.5815343 0.5177020 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= 2418 LenP2D= 8857. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 114 RedAO= T EigKep= 2.79D-03 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 -404.896601070826 -404.830282243386 0.066318827440 -404.916734403331 -0.086452159945 -404.706446898093 0.210287505238 -405.092441423900 -0.385994525808 -405.097142444626 -0.004701020726 -405.098960158807 -0.001817714181 -405.099479723225 -0.000519564417 -405.099520429009 -0.000040705784 -405.099553319124 -0.000032890116 -405.099556430274 -0.000003111149 -405.099557016675 -0.000000586401 -405.099557151282 -0.000000134607 -405.099557163528 -0.000000012246 -405.099557164222 -0.000000000695 -405.099557164229 -0.000000000007 -405.099557164 16 3.855586332836e+02 -1.873328934670e+03 6.132568737698e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22492834. IVT= 59122 IEndB= 59122 NGot= 402653184 MDV= 381106773 LenX= 381106773 LenY= 381093336 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= 402652906 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22481774. 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= 5.51D-15 1.96D-09 XBig12= 2.45D+02 1.07D+01. AX will form 49 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.51D-15 1.96D-09 XBig12= 1.42D+02 3.59D+00. 48 vectors produced by pass 2 Test12= 5.51D-15 1.96D-09 XBig12= 6.53D-01 1.18D-01. 48 vectors produced by pass 3 Test12= 5.51D-15 1.96D-09 XBig12= 5.78D-04 3.39D-03. 36 vectors produced by pass 4 Test12= 5.51D-15 1.96D-09 XBig12= 1.45D-07 6.25D-05. 8 vectors produced by pass 5 Test12= 5.51D-15 1.96D-09 XBig12= 2.19D-11 5.83D-07. 2 vectors produced by pass 6 Test12= 5.51D-15 1.96D-09 XBig12= 4.90D-15 7.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 239 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.141 -0.162 98.894 0.770 0.254 102.184 181.990 -0.752 187.516 -4.663 0.616 209.151 (Enter /mnt/data/applications/G09/g09/l716.exe) PT412.800S 2018-02-28T16:05:05.000+01:00 -18.78115 -14.08624 -14.07678 -10.04629 -10.04243 -9.98494 -9.92986 -9.89884 -1.00662 -0.96436 -0.81970 -0.79355 -0.75284 -0.71519 -0.69156 -0.60921 -0.57236 -0.53814 -0.49031 -0.45775 -0.42201 -0.41678 -0.41626 -0.39715 -0.37772 -0.34874 -0.34664 -0.33378 -0.32005 -0.30227 -0.28334 -0.27443 -0.27245 -0.26592 -0.23753 -0.23731 -0.13565 -0.10878 -0.03997 -0.00292 0.02527 0.02691 0.03456 0.05102 0.06176 0.06707 0.06894 0.07328 0.08572 0.11792 0.13366 0.14510 0.16419 0.16747 0.17362 0.18738 0.18884 0.20093 0.22161 0.26375 0.26487 0.29770 0.30908 0.31282 0.32150 0.32632 0.34624 0.37363 0.37601 0.39809 0.40225 0.41287 0.42620 0.43641 0.46140 0.46611 0.47446 0.47731 0.48027 0.49468 0.51122 0.54295 0.57793 0.61197 0.63946 0.65579 0.70461 0.75769 0.77644 0.79931 0.82122 0.87690 0.89943 0.94126 1.03486 1.04184 1.06375 1.09083 1.10516 1.12596 1.25040 1.39635 1.42134 1.65141 6.88192 6.96182 22.34087 22.42977 22.55703 22.58832 22.65174 31.38725 31.47622 41.51946 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br Br O N N C C C C C H H H H H H 0.124424 0.126495 -0.170232 -0.406697 -0.007249 0.380182 -0.807746 -0.411447 0.325807 -0.671532 0.241171 0.241832 0.357001 0.217692 0.229905 0.230394 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br Br O N N C C C C C 0.124424 0.126495 -0.170232 -0.049696 -0.007249 0.380182 -0.807746 0.071556 0.325807 0.006459 0.00000 -1.31950946e+00 -4.13291410e-02 -3.17734602e-01 1.03140846e+02 -1.61514395e-01 9.88935895e+01 7.69880768e-01 2.53795925e-01 1.02183714e+02 -9.9250 -0.0004 -0.0001 -0.0001 7.1205 7.8554 43.7964 70.5419 108.1615 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 43.7829 70.5373 108.1595 126.7514 147.8259 150.3830 198.6610 204.2551 264.0349 335.5726 376.6568 452.9687 541.0942 615.9283 619.4851 646.1023 728.8715 744.4240 793.8867 848.2458 937.0333 992.1906 1033.4838 1083.8783 1086.8303 1163.3631 1230.5194 1247.3862 1347.0879 1377.5327 1398.0244 1448.7138 1471.3444 1481.3414 1547.4596 1680.7950 2974.6249 3000.5373 3014.6111 3099.3714 3101.2700 3615.0788 2.4730 5.5663 4.6465 7.3627 4.4572 8.9023 7.0235 1.3610 6.5162 4.3260 6.6434 6.3375 6.8865 1.3234 3.6473 4.9333 8.1198 3.8382 1.5434 5.9149 8.0051 1.9365 4.8514 2.5955 1.5282 5.6065 3.1555 1.1498 1.5195 1.9172 1.2074 1.1597 1.0398 1.0610 5.0995 10.2971 1.0600 1.0357 1.0982 1.1007 1.1002 1.0816 0.0028 0.0163 0.0320 0.0697 0.0574 0.1186 0.1633 0.0335 0.2676 0.2870 0.5553 0.7661 1.1879 0.2958 0.8247 1.2134 2.5416 1.2532 0.5731 2.5075 4.1412 1.1232 3.0530 1.7965 1.0636 4.4707 2.8151 1.0541 1.6246 2.1435 1.3903 1.4341 1.3262 1.3718 7.1947 17.1394 5.5263 5.4938 5.8803 6.2295 6.2347 8.3285 0.1007 0.0012 0.9489 0.3747 0.0062 0.6134 0.2801 0.1121 1.0108 1.9068 7.6497 18.4793 19.2763 81.1678 11.1392 117.3808 30.6547 87.1968 5.6830 31.5380 17.9640 31.1888 9.0657 13.3582 4.1473 73.2824 18.8358 1.0245 23.4420 2.9790 13.1258 14.3217 12.9320 15.1014 1.2161 298.4578 12.1902 24.2713 5.1946 28.6106 27.2801 76.3198 35 35 8 7 7 6 6 6 6 6 1 1 1 1 1 1 0.06 0.01 0.00 -0.05 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.04 0.00 0.00 0.11 -0.01 0.00 0.01 0.00 0.00 -0.27 0.02 -0.19 0.29 0.16 0.19 0.27 -0.19 0.00 -0.04 0.00 -0.01 -0.20 0.01 -0.19 -0.45 0.22 0.18 -0.47 -0.17 0.01 0.00 -0.07 0.00 0.00 0.07 0.00 0.20 -0.01 0.00 -0.34 0.01 0.00 -0.29 0.01 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 0.19 -0.01 0.00 0.00 0.00 0.00 0.16 0.00 0.01 0.30 0.14 -0.02 0.28 -0.16 0.01 -0.49 0.01 0.00 0.38 -0.01 0.03 0.05 0.20 -0.03 0.03 -0.19 0.08 0.01 0.05 -0.09 0.00 -0.05 0.00 0.27 -0.01 0.01 -0.04 0.00 0.01 -0.12 0.01 0.00 -0.06 0.01 0.00 0.03 0.00 0.01 -0.24 0.01 0.00 0.08 0.00 0.01 -0.04 -0.02 0.10 -0.42 -0.19 -0.06 -0.40 0.22 0.01 -0.03 0.00 0.02 -0.34 -0.01 0.05 0.17 -0.35 -0.04 0.20 0.29 0.10 -0.10 -0.03 0.09 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