Gaussian 09 GINC-KIMIK2080 CBGUSER 000260018 EM64L-G09RevD.01 20-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 232.0130999999999 0 1 AuxInfo=1/0/N:12,11,9,8,13,6,5,7,10,1,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:20BrO1NN2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3;s5;s3s4;s5;s6;s2s4s6;s8;s9s11;s1s7;s3;s8;s9;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28132.inp" -scrdir="/scratch/" chk=000260018.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 000260018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 11 11 12 13 13 13 10 5 7 14 7 10 6 8 9 10 13 11 15 12 16 12 17 18 19 20 1.9459 1.2075 1.4191 1.4137 1.0221 1.3069 1.4411 1.4118 1.4134 1.4078 1.4873 1.4986 1.3893 1.0869 1.3893 1.0956 1.4072 1.0919 1.0886 1.1154 1.1105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 7 7 3 3 6 5 5 9 3 3 4 5 5 11 6 6 12 2 2 4 8 8 12 9 9 11 1 1 1 7 7 19 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 7 14 14 10 6 8 8 9 10 10 4 13 13 11 15 15 12 16 16 4 6 6 12 17 17 11 18 18 7 19 20 19 20 20 118.4657 118.4511 123.0646 122.0644 119.2307 120.0534 120.7159 119.0143 120.7432 120.2425 124.1166 116.3803 119.502 118.8944 120.6401 120.4652 120.4132 118.445 121.1418 119.7982 124.8279 115.3738 120.951 119.68 119.369 120.0111 120.2837 119.7052 110.2778 108.7139 108.9939 110.8369 111.3463 106.5606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 7 7 14 14 5 5 14 14 10 10 7 7 3 3 8 8 3 3 6 6 5 5 10 10 5 5 9 9 3 3 3 4 4 4 5 5 15 15 6 6 16 16 8 8 17 17 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 5 5 5 5 7 7 7 7 7 7 10 10 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 6 8 6 8 4 13 4 13 3 13 2 6 9 10 9 10 11 15 11 15 12 16 12 16 2 4 2 4 1 19 20 1 19 20 12 17 12 17 11 18 11 18 9 18 9 18 0.4343 -179.5426 -178.0483 1.9747 -0.5668 179.8204 177.8412 -1.7715 0.0032 179.6045 -179.4094 0.6256 -179.8341 0.2053 0.1427 -179.818 179.8573 0.05 -0.1193 -179.9266 -0.0961 179.9313 179.8648 -0.1079 179.3163 -0.7206 -0.6438 179.3193 -25.6679 -146.1054 95.4582 154.7006 34.2631 -84.1734 0.0489 -179.931 179.8565 -0.1233 0.0274 -179.9973 179.9993 -0.0254 -0.0035 -179.9789 179.9764 0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 120 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 20 20 20 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= 4186 NPrTT= 21394 LenC2= 4004 LenP2D= 14192. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 145 RedAO= T EigKep= 6.61D-04 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00766 0.01130 0.01362 0.01598 0.01675 0.01807 0.02028 0.02029 0.02076 0.02091 0.02113 0.02123 0.02164 0.02206 0.05627 0.06744 0.07009 0.14081 0.15959 0.15999 0.16000 0.16000 0.16011 0.16137 0.16263 0.21682 0.22013 0.22596 0.23782 0.24036 0.24540 0.25016 0.25026 0.28034 0.32058 0.32502 0.33159 0.34172 0.34597 0.34983 0.35189 0.35795 0.37303 0.39460 0.41018 0.41889 0.42380 0.43675 0.43974 0.44297 0.46266 0.47415 0.60510 0.91213 RFO step: Lambda=-2.08890338D-06. 1 2 3 0.00189789 0.00000363 0.00000000 0.00001158 0.00001137 0.00001137 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 3.83850 2.38509 2.65866 2.61068 1.93758 2.49840 2.71104 2.69518 2.67926 2.67915 2.82642 2.86884 2.65675 2.07150 2.65611 2.06912 2.68621 2.06964 2.06841 2.07386 2.08109 2.10314 2.10498 2.07371 2.09119 2.05131 2.12092 2.11096 2.07397 2.10103 2.10817 2.18434 2.08422 2.01348 2.07872 2.09925 2.10521 2.10409 2.05078 2.12832 2.10947 2.13868 2.03502 2.10584 2.08561 2.09173 2.09278 2.09891 2.09149 1.99751 1.86159 1.83020 1.90994 1.93668 1.92517 0.01470 -3.12698 3.09980 -0.04188 -0.00232 -3.09009 -3.08842 0.10699 -0.01983 3.06989 -3.12094 0.02723 3.13928 -0.00544 -0.00223 3.13624 -3.13860 0.00203 0.00290 -3.13965 0.00019 3.14144 -3.13826 0.00299 3.13337 -0.01491 -0.01141 3.12349 -0.42921 -2.51711 1.63762 2.76107 0.67317 -1.45529 -0.00154 3.14058 3.14101 -0.00005 0.00114 -3.14146 -3.14010 0.00048 -0.00046 -3.14104 3.14060 0.00001 0.00028 -0.00022 0.00008 -0.00029 -0.00001 0.00042 -0.00010 0.00005 0.00001 0.00005 0.00022 -0.00033 0.00022 0.00001 0.00021 -0.00001 0.00002 0.00002 0.00004 -0.00014 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00012 0.00011 -0.00004 0.00003 0.00001 0.00005 -0.00003 -0.00002 -0.00007 0.00006 0.00000 0.00000 0.00000 0.00001 0.00014 -0.00006 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00005 -0.00003 -0.00009 -0.00004 0.00015 0.00005 0.00002 0.00001 -0.00001 -0.00002 -0.00007 0.00010 -0.00005 0.00012 0.00008 -0.00008 -0.00007 -0.00004 0.00000 0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00004 0.00001 -0.00009 0.00000 -0.00013 0.00006 0.00015 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00052 0.00035 -0.00020 -0.00037 0.00001 -0.00010 -0.00005 0.00006 0.00001 0.00003 -0.00004 -0.00020 0.00001 0.00006 0.00001 0.00001 0.00008 0.00001 0.00002 -0.00008 -0.00002 0.00005 0.00018 -0.00021 -0.00029 -0.00015 0.00019 -0.00004 0.00000 0.00001 -0.00001 0.00029 -0.00058 0.00008 0.00005 -0.00007 0.00002 0.00002 -0.00006 0.00003 -0.00010 -0.00016 0.00007 -0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00001 -0.00087 0.00049 -0.00027 0.00001 0.00025 0.00042 0.00047 0.00065 0.00093 0.00111 -0.00151 0.00243 -0.00198 0.00196 0.00144 -0.00239 -0.00034 -0.00040 0.00025 0.00048 0.00007 0.00030 -0.00029 -0.00014 -0.00010 0.00005 -0.00002 0.00005 -0.00025 -0.00018 -0.00057 -0.00052 -0.00034 -0.00029 -0.00060 -0.00066 -0.00137 0.00295 0.00290 0.00219 0.00009 0.00004 -0.00006 -0.00010 0.00000 0.00008 -0.00007 0.00000 -0.00004 -0.00011 0.00000 -0.00007 0.00281 -0.00037 0.00043 -0.00040 0.00006 0.00105 -0.00047 0.00006 -0.00011 -0.00003 0.00064 -0.00079 0.00042 -0.00007 0.00040 -0.00005 -0.00012 0.00004 0.00007 -0.00031 0.00006 0.00000 0.00003 -0.00017 0.00011 0.00000 -0.00051 0.00051 -0.00019 0.00006 0.00014 -0.00002 0.00060 -0.00070 -0.00040 0.00045 -0.00005 -0.00010 0.00001 0.00008 0.00050 -0.00042 -0.00008 0.00006 -0.00003 -0.00003 0.00012 -0.00009 -0.00003 0.00025 -0.00151 -0.00052 0.00018 0.00075 0.00077 -0.00005 -0.00114 -0.00286 -0.00395 -0.00095 0.00201 0.00180 0.00476 0.00248 -0.00033 -0.00321 -0.00287 -0.00063 -0.00056 0.00046 0.00053 0.00041 0.00035 -0.00072 -0.00078 -0.00008 -0.00008 -0.00015 -0.00015 0.00231 0.00197 0.00239 0.00204 -0.00306 -0.00142 -0.00301 -0.00041 0.00123 -0.00036 0.00060 0.00018 0.00066 0.00024 -0.00003 0.00007 -0.00003 0.00008 -0.00023 -0.00034 0.00019 0.00009 0.00230 -0.00003 0.00023 -0.00076 0.00007 0.00095 -0.00053 0.00013 -0.00010 0.00000 0.00059 -0.00099 0.00043 -0.00001 0.00041 -0.00005 -0.00005 0.00005 0.00008 -0.00038 0.00004 0.00006 0.00021 -0.00038 -0.00021 -0.00015 -0.00032 0.00047 -0.00019 0.00005 0.00014 0.00027 0.00002 -0.00061 -0.00034 0.00038 -0.00004 -0.00008 -0.00004 0.00012 0.00048 -0.00051 0.00003 0.00004 -0.00004 0.00000 0.00011 -0.00009 -0.00001 -0.00062 -0.00102 -0.00079 0.00019 0.00101 0.00120 0.00042 -0.00049 -0.00192 -0.00283 -0.00246 0.00444 -0.00017 0.00672 0.00392 -0.00271 -0.00356 -0.00326 -0.00038 -0.00009 0.00052 0.00082 0.00013 0.00021 -0.00082 -0.00073 -0.00010 -0.00003 -0.00040 -0.00033 0.00174 0.00144 0.00204 0.00175 -0.00366 -0.00208 -0.00438 0.00255 0.00413 0.00183 0.00069 0.00022 0.00060 0.00013 -0.00003 0.00015 -0.00010 0.00008 -0.00027 -0.00045 0.00020 0.00002 3.84079 2.38507 2.65889 2.60992 1.93765 2.49935 2.71051 2.69531 2.67916 2.67915 2.82702 2.86785 2.65718 2.07149 2.65651 2.06907 2.68616 2.06969 2.06850 2.07348 2.08113 2.10320 2.10518 2.07334 2.09098 2.05116 2.12060 2.11143 2.07378 2.10109 2.10831 2.18462 2.08425 2.01287 2.07838 2.09963 2.10518 2.10401 2.05074 2.12843 2.10994 2.13817 2.03505 2.10588 2.08557 2.09173 2.09289 2.09882 2.09147 1.99689 1.86057 1.82941 1.91013 1.93769 1.92637 0.01512 -3.12747 3.09788 -0.04471 -0.00477 -3.08565 -3.08859 0.11371 -0.01591 3.06718 -3.12450 0.02396 3.13889 -0.00553 -0.00171 3.13706 -3.13848 0.00224 0.00208 -3.14038 0.00009 3.14141 -3.13866 0.00266 3.13511 -0.01347 -0.00937 3.12524 -0.43287 -2.51919 1.63324 2.76362 0.67730 -1.45345 -0.00085 3.14080 -3.14157 0.00009 0.00111 -3.14131 -3.14019 0.00057 -0.00073 -3.14149 3.14080 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000420 0.000095 0.008732 0.001898 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.682397e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 11 11 12 13 13 13 10 5 7 14 7 10 6 8 9 10 13 11 15 12 16 12 17 18 19 20 2.0312 1.2621 1.4069 1.3815 1.0253 1.3221 1.4346 1.4262 1.4178 1.4177 1.4957 1.5181 1.4059 1.0962 1.4056 1.0949 1.4215 1.0952 1.0946 1.0974 1.1013 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 7 7 3 3 6 5 5 9 3 3 4 5 5 11 6 6 12 2 2 4 8 8 12 9 9 11 1 1 1 7 7 19 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 7 14 14 10 6 8 8 9 10 10 4 13 13 11 15 15 12 16 16 4 6 6 12 17 17 11 18 18 7 19 20 19 20 20 120.5013 120.6062 118.8151 119.8161 117.5312 121.5197 120.9491 118.8299 120.3803 120.7895 125.1537 119.4172 115.3637 119.1021 120.278 120.6199 120.5553 117.5012 121.9435 120.8636 122.5373 116.598 120.6559 119.4968 119.8474 119.9076 120.2589 119.8334 114.4488 106.6613 104.8627 109.4313 110.9638 110.3042 -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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 7 7 14 14 5 5 14 14 10 10 7 7 3 3 8 8 3 3 6 6 5 5 10 10 5 5 9 9 3 3 3 4 4 4 5 5 15 15 6 6 16 16 8 8 17 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 5 5 5 5 7 7 7 7 7 7 10 10 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 6 8 6 8 4 13 4 13 3 13 2 6 9 10 9 10 11 15 11 15 12 16 12 16 2 4 2 4 1 19 20 1 19 20 12 17 12 17 11 18 11 18 9 18 9 0.8421 -179.1627 177.6054 -2.3994 -0.1327 -177.0493 -176.9533 6.1301 -1.1361 175.8917 -178.8167 1.56 179.8674 -0.3117 -0.1278 179.6931 -179.8288 0.1164 0.1663 -179.8886 0.0108 179.9913 -179.8093 0.1712 179.5289 -0.8546 -0.6537 178.9628 -24.5919 -144.2197 93.8285 158.1978 38.57 -83.3818 -0.0885 179.9422 -180.0334 -0.0028 0.0652 -179.9926 -179.9144 0.0278 -0.0261 -179.9686 179.9431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.0130999999999 AuxInfo=1/0/N:12,11,9,8,13,6,5,7,10,1,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:20BrO1NN2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3;s5;s3s4;s5;s6;s2s4s6;s8;s9s11;s1s7;s3;s8;s9;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.258919 0.000000 2.935095 4.071392 0.000000 4.038945 2.294394 2.404009 0.000000 4.304410 3.641684 1.419076 2.827991 0.000000 5.245119 2.391924 2.442063 2.475044 1.411809 0.000000 2.837891 3.482190 1.413708 1.306940 2.434081 2.782356 0.000000 5.028565 4.842504 2.453617 4.240891 1.413353 2.455439 3.731718 0.000000 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3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21272 0.77105 1.36251 1.02694 1.28748 0.54431 0.24140 0.46376 0.01112 0.02488 0.02001 1.13244 0.85921 0.97446 0.83443 1.31818 1.09193 0.99813 0.41962 0.19630 0.34584 1.15914 0.83110 0.82388 0.75513 0.97408 0.99722 1.14326 0.13975 0.17549 0.46115 1.15971 0.83033 0.88362 0.73231 1.04762 1.01838 0.88100 0.13549 0.01599 0.29467 1.17437 0.81389 0.76468 0.31577 0.82702 0.95389 0.80115 -0.08101 -0.15890 0.18773 1.17427 0.81388 0.75140 0.45438 0.92872 0.90040 0.81260 0.01275 -0.14950 0.23356 1.17446 0.81419 0.78122 0.24724 0.88558 0.87363 0.77517 -0.06365 0.11951 0.18622 1.17430 0.81408 0.74832 0.52888 0.92035 0.93053 0.79675 0.08179 0.16838 0.24814 1.17438 0.81398 0.75622 0.55699 0.91580 0.96789 0.73528 0.04367 0.15334 0.20677 1.17445 0.81393 0.79036 0.26426 0.87649 0.89780 0.75399 0.19955 0.09391 0.17504 1.17441 0.81411 0.75987 0.51397 0.93044 0.93716 0.74485 0.04574 0.04377 0.22845 1.17436 0.81413 0.75367 0.52950 0.94820 0.91407 0.76637 0.15017 -0.03786 0.23789 1.17435 0.81408 0.71889 0.90670 0.91241 0.79073 0.93909 0.15794 0.12903 0.26238 0.48366 0.20045 0.51760 0.24179 0.50926 0.21596 0.51666 0.24617 0.51756 0.24156 0.49637 0.17925 0.50108 0.18748 -1.2947 5.6294 0.2677 5.7825 -73.4461 -92.1210 -85.5264 -0.0315 3.9219 2.3533 10.2517 -8.4232 -1.8286 -0.0315 3.9219 2.3533 -121.4779 -24.5999 -6.4318 -53.0517 -36.9699 0.9615 -21.0314 -30.9167 -13.0035 4.5557 -2622.3104 -1361.5631 -143.3931 -371.7629 16.4110 -295.8944 63.2015 -37.9042 64.4124 -693.7343 -499.8370 -246.7398 21.3373 -23.3812 -92.0677 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.0130999999999 AuxInfo=1/0/N:12,11,9,8,13,6,5,7,10,1,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:20BrO1NN2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3;s5;s3s4;s5;s6;s2s4s6;s8;s9s11;s1s7;s3;s8;s9;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.483626 0.000000 3.169579 4.095171 0.000000 4.183897 2.347101 2.399960 0.000000 4.542241 3.694595 1.406901 2.859838 0.000000 5.475117 2.420887 2.422497 2.493313 1.426229 0.000000 2.997200 3.532596 1.381512 1.322098 2.420946 2.768405 0.000000 5.282247 4.892425 2.464784 4.277202 1.417801 2.474699 3.724683 0.000000 6.829005 2.904348 3.717094 3.801836 2.448307 1.417743 4.186131 2.839143 0.000000 5.356573 1.262137 2.833295 1.434623 2.535517 1.495679 2.385843 3.841842 2.533366 0.000000 6.665860 5.126065 3.734033 5.130040 2.434261 2.835064 4.854887 1.405894 2.447153 4.330706 0.000000 7.340294 4.308354 4.226569 4.944769 2.820296 2.451864 5.045103 2.456640 1.405552 3.824139 1.421479 0.000000 2.031244 4.747368 2.504701 2.402537 3.806917 4.285191 1.518124 4.968693 5.702830 3.748392 6.216677 6.529688 0.000000 2.620481 5.117602 1.025323 3.296724 2.121213 3.362617 2.079741 2.690335 4.559845 3.856264 4.083762 4.848572 2.657982 0.000000 4.995506 5.849791 2.717784 4.906161 2.186096 3.466930 4.093592 1.096190 3.935330 4.720202 2.179010 3.452977 5.094065 2.510882 0.000000 7.603498 2.565670 4.575156 4.124944 3.427698 2.154646 4.793580 3.933659 1.094930 2.707197 3.453520 2.191562 6.284577 5.490411 5.029791 0.000000 7.374353 6.201298 4.625297 6.196854 3.427369 3.930261 5.834831 2.166166 3.437498 5.425909 1.095206 2.183965 7.129392 4.805483 2.503498 4.361355 0.000000 8.429743 4.982224 5.321121 5.924290 3.914824 3.444378 6.112730 3.443622 2.173503 4.705061 2.183280 1.094558 7.607148 5.929193 4.351895 2.536471 2.511075 0.000000 2.570719 4.786977 3.332060 2.562278 4.524307 4.778545 2.148858 5.763820 6.172661 3.977237 6.945167 7.124114 1.097442 3.584206 5.968147 6.624397 7.898844 8.175026 0.000000 2.546824 5.113687 3.063104 2.888665 4.311006 4.759608 2.171130 5.435803 6.147442 4.187906 6.668487 6.976081 1.101268 3.173062 5.536367 6.700715 7.566021 8.040581 1.804420 0.000000 1.1754240 0.3034854 0.2428851 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= 143 143 143 143 143 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4186 NPrTT= 21394 LenC2= 3999 LenP2D= 14136. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 145 RedAO= T EigKep= 7.01D-04 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 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= 143 143 143 143 143 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -544.340598437841 -543.622312567117 0.718285870724 -544.247792326027 -0.625479758909 -544.558142571854 -0.310350245827 -544.575488134556 -0.017345562702 -544.582272581496 -0.006784446940 -544.583760809704 -0.001488228208 -544.584133414106 -0.000372604402 -544.584334667179 -0.000201253073 -544.584350707870 -0.000016040691 -544.584353447951 -0.000002740082 -544.584353676745 -0.000000228793 -544.584353690966 -0.000000014222 -544.584353695680 -0.000000004713 -544.584353695767 -0.000000000087 -544.584353695773 -0.000000000007 -544.584353695780 -0.000000000007 -544.584353696 17 5.336119651861e+02 -2.680182195795e+03 8.936266408548e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=57665805. IVT= 83405 IEndB= 83405 NGot= 402653184 MDV= 346543375 LenX= 346543375 LenY= 346521909 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= 10585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.09356694e-01 2.21476167e+00 1.05332928e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.016789652 0.024308417 -0.009113459 -0.019360648 -0.075432165 0.002154258 -0.012861664 -0.024769309 0.004685989 0.006806289 -0.006417706 0.000088115 0.013836693 0.012179935 0.001981969 0.002880728 -0.005946544 0.000027782 -0.020163513 0.020309493 -0.004749697 0.006133136 0.000900576 0.000715376 -0.000965310 -0.011201095 0.000332487 0.021681304 0.069422020 -0.000050605 -0.010202404 0.007780621 -0.001606673 -0.010534433 -0.001631249 -0.001225739 0.013897871 -0.024654537 0.011181579 0.004952083 -0.001324775 -0.001426262 0.002335033 0.005830912 -0.000021781 0.001634855 0.000007621 0.000227658 -0.001384293 0.002087393 -0.000295192 -0.003986866 -0.001036524 -0.000424360 -0.009006121 0.006169043 0.001552951 -0.002482392 0.003417874 -0.004034394 0.075432165 0.016358363 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -544.594030997799 -544.596473512832 -0.002442515033 -544.596392304325 0.000081208507 -544.596502869155 -0.000110564830 -544.596508353966 -0.000005484811 -544.596509473916 -0.000001119950 -544.596509511275 -0.000000037359 -544.596509518714 -0.000000007439 -544.596509519428 -0.000000000714 -544.596509519480 -0.000000000052 -544.596509519483 -0.000000000002 -544.596509519491 -0.000000000009 -544.596509519 12 5.331819548687e+02 -2.666125270643e+03 8.867867873832e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=57665805. IVT= 83405 IEndB= 83405 NGot= 402653184 MDV= 346543375 LenX= 346543375 LenY= 346521909 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= 10585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.740482 -14.083035 -14.009517 -10.022166 -10.005677 -9.988483 -9.984175 -9.939829 -9.939146 -9.938014 -9.928795 -9.928345 -0.958076 -0.934436 -0.844933 -0.804193 -0.779694 -0.721608 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1.192355 1.215362 1.273391 1.370572 1.418147 1.451577 1.699228 6.620588 22.276062 22.404428 22.488449 22.550696 22.556325 22.565422 22.648839 22.657150 22.750790 31.461017 31.525156 41.560906 29.117197 22.043807 22.044783 15.956734 15.956246 15.954718 15.956713 15.952650 15.954482 15.956139 15.955205 15.954806 2.105537 2.328414 2.050428 1.556902 0.880610 1.544219 1.637439 1.474162 1.642238 1.526174 1.739647 1.454364 1.461812 1.488461 1.020599 1.338487 1.527023 1.465232 1.240969 1.159685 1.072546 2.022339 1.477975 1.467635 1.140784 1.633528 0.802043 1.095284 1.012835 1.299864 2.043424 1.763932 2.312907 1.691068 1.553567 1.533432 1.700427 0.621681 1.877813 0.484728 0.404998 1.078261 1.184118 1.942680 1.616545 1.221854 1.140943 1.084643 1.411626 1.575039 1.775699 1.665067 1.888557 1.362745 1.639808 1.312395 1.243360 1.330905 1.430990 1.402793 1.739388 1.304994 1.547736 1.397788 1.952567 1.385879 1.513135 2.151505 1.638528 1.848353 1.917609 1.425152 1.605365 2.535739 1.986970 1.693465 2.011649 1.723424 2.209831 1.421194 1.545997 1.486199 2.028163 1.654321 1.868654 3.093869 2.062520 2.487200 1.956327 3.406880 2.197289 2.248262 2.570665 2.308506 2.697055 1.957347 2.525185 2.629444 2.863555 2.721838 2.618173 2.663163 2.884877 2.791856 2.926792 2.832111 2.797888 2.826592 2.928412 2.581396 2.711703 2.625892 2.927484 2.676105 2.629455 2.705034 3.807576 3.950591 3.088885 5.182494 3.141475 57.406575 57.411263 57.407876 57.400465 57.398999 57.388621 57.396894 57.395225 57.382655 80.073288 80.069327 105.843708 5.331819548687D+02 PT769S 2018-02-20T12:43:15.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br O N N C C C C C C C C C H H H H H H H 0.033814 -0.170546 -0.460185 0.000885 0.401417 0.067543 0.206411 -0.411521 -0.324323 -0.039760 -0.192774 -0.250520 -0.805586 0.315887 0.240613 0.274777 0.237170 0.240880 0.324377 0.311440 0.00000 -9.98848 -9.98417 -9.93983 -9.93915 -9.93801 -9.92879 -9.92835 -0.95808 -0.93444 -0.84493 -0.80419 -0.77969 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22.55633 22.56542 22.64884 22.65715 22.75079 31.46102 31.52516 41.56091 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74048 -14.08303 -14.00952 -10.02217 -10.00568 -9.98848 -9.98417 -9.93983 -9.93915 -9.93801 -9.92879 -9.92835 -0.95808 -0.93444 -0.84493 -0.80419 -0.77969 -0.72161 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1.41984 0.51756 0.22420 -0.20686 -0.03587 0.06344 -0.06671 -0.08735 -0.12441 -0.01077 0.04814 -0.04046 -0.08513 -0.01163 0.00111 -0.00214 -0.01230 0.01886 -0.00049 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21474 0.77049 1.32856 1.01201 1.31578 0.54613 0.25596 0.50515 0.01319 0.02396 0.02165 1.13254 0.85914 0.97708 0.86083 1.31280 1.05815 0.99521 0.43691 0.22217 0.36204 1.15910 0.83112 0.82561 0.74061 0.98440 1.00653 1.14194 0.09863 0.17878 0.44780 1.15975 0.83029 0.88610 0.74350 1.04269 1.00474 0.88481 0.13920 0.00419 0.29779 1.17436 0.81391 0.76397 0.31589 0.82475 0.95121 0.80536 -0.08700 -0.16078 0.19150 1.17431 0.81390 0.75108 0.47246 0.92552 0.89283 0.80449 0.01051 -0.14518 0.23478 1.17443 0.81422 0.78002 0.26099 0.88620 0.87803 0.77522 -0.04103 0.12512 0.18744 1.17433 0.81411 0.74736 0.54140 0.91323 0.92566 0.79357 0.07269 0.16575 0.24944 1.17440 0.81399 0.75689 0.56719 0.90827 0.96704 0.72953 0.04426 0.15276 0.20711 1.17452 0.81396 0.78870 0.29311 0.86834 0.88217 0.74362 0.19832 0.08266 0.18800 1.17444 0.81413 0.75990 0.52626 0.92382 0.93119 0.74048 0.04765 0.04216 0.23230 1.17440 0.81415 0.75399 0.54154 0.94385 0.90617 0.75939 0.14627 -0.03297 0.24028 1.17444 0.81405 0.72638 0.88969 0.89534 0.76073 0.94737 0.14962 0.14089 0.26176 0.48260 0.19788 0.51326 0.24825 0.50826 0.21277 0.51460 0.24878 0.51444 0.24691 0.50298 0.17183 0.50450 0.18035 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br O N N C C C C C C C C C H H H H H H H -0.007612 -0.216878 -0.414518 0.006931 0.406836 0.065303 0.159373 -0.397536 -0.321439 -0.033392 -0.192333 -0.247061 -0.760278 0.319525 0.238489 0.278972 0.236620 0.238657 0.325193 0.315150 0.00000 -6.45054598e-01 2.29166849e+00 4.58209001e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6396 5.8248 0.1165 6.0523 -74.6216 -93.5195 -85.8909 -0.7665 3.5363 1.9127 10.0557 -8.8422 -1.2135 -0.7665 3.5363 1.9127 -142.0122 -25.8750 -10.8128 -57.0381 -40.0833 -1.9036 -23.8508 -32.6097 -15.4099 3.6747 -2824.5701 -1418.1480 -135.0546 -418.1975 -8.4064 -331.8949 51.1008 -52.6202 53.5878 -727.7416 -530.4737 -256.9880 12.7832 -29.7573 -106.9857 0 -544.5965095 3.373E-9 2.241E-4 7.4761827,-6.5739414,-0.9022413,-0.5698556,2.6291535,1.4220292 C01 [X(C9H7Br1N2O1)] -0.6450546 2.2916685 0.0458209 @ 0.000071588 0.000249850 -0.000103760 -0.000029960 0.000228246 -0.000084568 0.000264496 -0.000100412 0.000320949 -0.000202539 -0.000368495 0.000262156 -0.000191909 -0.000104950 -0.000081047 -0.000047541 0.000092804 -0.000027154 0.000232663 0.000686734 -0.000778816 0.000308236 0.000171501 0.000084723 0.000087100 -0.000162932 0.000028356 0.000291801 -0.000427407 0.000151869 -0.000179841 -0.000078270 -0.000052335 -0.000114662 0.000151181 -0.000004248 -0.000376572 -0.000624939 0.000349626 0.000000256 -0.000018275 -0.000065652 -0.000025631 0.000019507 0.000010071 0.000005410 0.000014450 0.000000423 -0.000015735 0.000018708 -0.000001904 -0.000037036 -0.000010471 0.000015173 -0.000103917 0.000138454 -0.000040539 0.000063793 0.000124717 0.000016677 232.0130999999999 AuxInfo=1/0/N:12,11,9,8,13,6,5,7,10,1,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:20BrO1NN2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3;s5;s3s4;s5;s6;s2s4s6;s8;s9s11;s1s7;s3;s8;s9;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000260018 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H7BrN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.0130999999999 0 1 AuxInfo=1/0/N:12,11,9,8,13,6,5,7,10,1,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:20BrO1NN2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3;s5;s3s4;s5;s6;s2s4s6;s8;s9s11;s1s7;s3;s8;s9;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28557.inp" -scrdir="/scratch/" chk=000260018-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 000260018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000758 0.000225 0.042041 0.009608 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.379330e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 701.5599978141 145 335 145 45 45 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.0130999999999 AuxInfo=1/0/N:12,11,9,8,13,6,5,7,10,1,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:20BrO1NN2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3;s5;s3s4;s5;s6;s2s4s6;s8;s9s11;s1s7;s3;s8;s9;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.483626 0.000000 3.169578 4.095172 0.000000 4.183896 2.347102 2.399961 0.000000 4.542241 3.694596 1.406902 2.859839 0.000000 5.475117 2.420887 2.422498 2.493313 1.426229 0.000000 2.997199 3.532597 1.381512 1.322098 2.420946 2.768405 0.000000 5.282247 4.892425 2.464785 4.277202 1.417801 2.474699 3.724683 0.000000 6.829006 2.904349 3.717095 3.801837 2.448308 1.417743 4.186131 2.839143 0.000000 5.356572 1.262137 2.833295 1.434623 2.535517 1.495679 2.385843 3.841842 2.533367 0.000000 6.665860 5.126065 3.734033 5.130040 2.434260 2.835064 4.854886 1.405893 2.447153 4.330706 0.000000 7.340293 4.308354 4.226569 4.944769 2.820295 2.451863 5.045102 2.456640 1.405551 3.824139 1.421479 0.000000 2.031244 4.747368 2.504701 2.402537 3.806918 4.285191 1.518125 4.968693 5.702831 3.748391 6.216677 6.529688 0.000000 2.620481 5.117602 1.025323 3.296724 2.121213 3.362617 2.079740 2.690335 4.559846 3.856264 4.083761 4.848571 2.657982 0.000000 4.995505 5.849791 2.717784 4.906162 2.186096 3.466931 4.093591 1.096190 3.935331 4.720202 2.179010 3.452977 5.094064 2.510881 0.000000 7.603498 2.565670 4.575157 4.124944 3.427698 2.154645 4.793579 3.933659 1.094930 2.707197 3.453520 2.191563 6.284577 5.490411 5.029791 0.000000 7.374352 6.201298 4.625296 6.196854 3.427368 3.930260 5.834830 2.166165 3.437498 5.425909 1.095206 2.183965 7.129392 4.805483 2.503498 4.361355 0.000000 8.429742 4.982223 5.321122 5.924290 3.914823 3.444377 6.112729 3.443622 2.173503 4.705061 2.183280 1.094558 7.607148 5.929193 4.351895 2.536471 2.511074 0.000000 2.570719 4.786977 3.332061 2.562278 4.524307 4.778545 2.148859 5.763821 6.172661 3.977237 6.945167 7.124113 1.097442 3.584207 5.968148 6.624397 7.898844 8.175026 0.000000 2.546823 5.113687 3.063104 2.888665 4.311006 4.759609 2.171131 5.435803 6.147443 4.187906 6.668487 6.976081 1.101268 3.173062 5.536367 6.700715 7.566020 8.040581 1.804420 0.000000 C9H7BrN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.0130999999999 AuxInfo=1/0/N:12,11,9,8,13,6,5,7,10,1,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:20BrO1NN2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3;s5;s3s4;s5;s6;s2s4s6;s8;s9s11;s1s7;s3;s8;s9;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 1.1754240 0.3034854 0.2428851 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= 4186 NPrTT= 21394 LenC2= 3999 LenP2D= 14136. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 145 RedAO= T EigKep= 7.01D-04 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 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= 143 143 143 143 143 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -544.352252156295 -543.545618124289 0.806634032007 -544.238256108615 -0.692637984326 -544.563750844549 -0.325494735934 -544.586756865145 -0.023006020596 -544.593255497967 -0.006498632822 -544.595931184369 -0.002675686402 -544.596272188740 -0.000341004371 -544.596484779826 -0.000212591086 -544.596502165797 -0.000017385971 -544.596506590641 -0.000004424843 -544.596506912542 -0.000000321901 -544.596506943397 -0.000000030856 -544.596506951169 -0.000000007772 -544.596506951352 -0.000000000183 -544.596506951380 -0.000000000028 -544.596506951365 0.000000000015 -544.596506951 17 5.331821123775e+02 -2.666125446746e+03 8.867868296030e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=57666041. IVT= 83641 IEndB= 83641 NGot= 402653184 MDV= 346543139 LenX= 346543139 LenY= 346521673 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= 10585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652835 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=57588598. 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= 10585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 61 vectors produced by pass 0 Test12= 7.14D-15 1.59D-09 XBig12= 4.68D+02 1.48D+01. AX will form 61 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.14D-15 1.59D-09 XBig12= 1.27D+02 1.80D+00. 60 vectors produced by pass 2 Test12= 7.14D-15 1.59D-09 XBig12= 8.22D-01 1.02D-01. 60 vectors produced by pass 3 Test12= 7.14D-15 1.59D-09 XBig12= 6.55D-04 2.43D-03. 51 vectors produced by pass 4 Test12= 7.14D-15 1.59D-09 XBig12= 2.10D-07 4.23D-05. 12 vectors produced by pass 5 Test12= 7.14D-15 1.59D-09 XBig12= 1.61D-11 5.87D-07. 2 vectors produced by pass 6 Test12= 7.14D-15 1.59D-09 XBig12= 1.82D-15 4.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 306 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.707 4.062 151.943 -2.567 0.470 53.256 336.184 51.497 372.239 -10.146 -5.024 81.834 (Enter /mnt/data/applications/G09/g09/l716.exe) PT754.400S 2018-02-20T12:46:31.000+01:00 -18.74049 -14.08303 -14.00951 -10.02216 -10.00568 -9.98848 -9.98417 -9.93983 -9.93914 -9.93801 -9.92879 -9.92834 -0.95807 -0.93443 -0.84493 -0.80419 -0.77969 -0.72161 -0.70913 -0.67276 -0.60878 -0.59103 -0.58812 -0.52579 -0.52113 -0.48690 -0.45061 -0.43648 -0.42847 -0.41949 -0.40780 -0.40521 -0.37937 -0.35805 -0.35150 -0.35084 -0.33855 -0.32943 -0.28002 -0.27732 -0.26685 -0.25094 -0.23691 -0.22126 -0.20431 -0.10115 -0.08287 -0.07096 -0.04339 0.01220 0.01520 0.03061 0.03652 0.05825 0.08505 0.10476 0.10947 0.11496 0.12077 0.13276 0.14451 0.15324 0.16597 0.17133 0.18662 0.19553 0.20888 0.23216 0.23485 0.24164 0.26302 0.26376 0.27195 0.27728 0.28401 0.30589 0.30905 0.31616 0.32982 0.33868 0.34464 0.34868 0.35424 0.36390 0.37991 0.39346 0.39869 0.40220 0.41486 0.41626 0.43092 0.43376 0.44408 0.46055 0.49039 0.49634 0.49950 0.51588 0.55443 0.55671 0.57885 0.60067 0.62116 0.63575 0.65660 0.67314 0.68414 0.73753 0.78402 0.79506 0.80125 0.82384 0.85002 0.87370 0.89518 0.91454 0.94200 0.95577 0.98306 0.99712 1.05093 1.08501 1.10163 1.11692 1.12731 1.19234 1.21538 1.27338 1.37056 1.41813 1.45158 1.69926 6.62058 22.27606 22.40443 22.48845 22.55070 22.55632 22.56542 22.64884 22.65715 22.75079 31.46102 31.52516 41.56090 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br O N N C C C C C C C C C H H H H H H H -0.007613 -0.216880 -0.414544 0.006909 0.406828 0.065203 0.159516 -0.397467 -0.321468 -0.033322 -0.192305 -0.247109 -0.760262 0.319527 0.238438 0.278955 0.236601 0.238676 0.325183 0.315136 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br O N N C C C C C C C C C -0.007613 -0.216880 -0.095017 0.006909 0.406828 0.065203 0.159516 -0.159029 -0.042513 -0.033322 0.044296 -0.008434 -0.119944 0.00000 -3.13397556e-01 -2.32688246e+00 3.97766942e-01 1.85707133e+02 4.06238473e+00 1.51942621e+02 -2.56739877e+00 4.70322218e-01 5.32558992e+01 -9.4935 -5.1717 -0.0003 0.0001 0.0002 3.0917 19.4264 72.3188 101.8268 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.1515 72.3151 101.8251 152.1387 177.7690 217.4290 267.7886 292.6003 427.0784 442.9432 476.8791 513.2987 527.0209 578.3226 593.1109 656.1403 664.4170 685.0366 690.8453 740.5154 775.5469 798.3885 867.3451 881.8681 884.1980 957.5062 972.0584 1004.4953 1028.3280 1045.3118 1107.5553 1136.4336 1170.4864 1196.6580 1230.9542 1254.0790 1273.0002 1291.0410 1400.8508 1418.6937 1431.1354 1465.9591 1497.4659 1552.8488 1592.4139 1605.3089 1624.5471 3065.8184 3130.0231 3145.5706 3158.2945 3162.4985 3173.5495 3481.0086 4.6718 4.9443 8.3318 4.7711 5.7004 8.2449 4.2067 7.5241 3.4741 6.3928 6.9504 5.5939 4.4370 8.7418 3.8010 5.5984 5.1777 3.3671 1.2456 6.4362 1.6128 3.0462 2.7203 1.6321 2.0945 7.5845 1.3700 1.3380 2.3351 4.1936 1.9794 1.1693 1.1022 2.0511 1.2441 2.6009 1.9221 2.0859 9.4778 1.7744 1.3499 2.9136 2.9499 5.0729 9.4676 6.6765 6.9565 1.0599 1.0881 1.0892 1.0941 1.1061 1.1004 1.0781 0.0010 0.0152 0.0509 0.0651 0.1061 0.2297 0.1777 0.3795 0.3733 0.7390 0.9313 0.8684 0.7261 1.7226 0.7878 1.4201 1.3467 0.9310 0.3503 2.0795 0.5716 1.1440 1.2058 0.7478 0.9648 4.0969 0.7627 0.7954 1.4548 2.6998 1.4306 0.8897 0.8897 1.7305 1.1107 2.4100 1.8352 2.0484 10.9583 2.1042 1.6290 3.6891 3.8974 7.2072 14.1449 10.1372 10.8169 5.8694 6.2805 6.3496 6.4302 6.5177 6.5294 7.6969 6.9352 2.2742 3.2996 0.2736 5.0695 0.7802 0.8588 8.0913 1.2863 2.3555 0.4907 12.3561 6.7639 12.0141 9.5219 45.4556 9.7694 42.7625 19.6743 17.5560 104.0982 7.6311 5.0970 0.1450 6.3655 19.0521 3.2420 0.4498 15.3560 49.4002 26.8225 3.2730 2.8236 14.7693 47.3465 22.5794 9.3590 1.5208 15.0252 96.8162 1.1237 70.8661 121.9326 452.0549 3.5127 182.6368 77.1180 1.5190 3.7140 8.3548 5.1518 0.2791 21.2528 99.0052 35 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 -0.04 0.09 0.06 0.01 0.15 -0.02 0.03 -0.19 0.03 0.03 -0.05 -0.02 0.02 -0.10 0.01 0.01 0.02 0.01 0.04 -0.16 -0.04 0.01 -0.12 0.01 -0.01 0.12 0.03 0.02 0.04 -0.03 -0.01 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