Gaussian 09 GINC-KIMIK2123 CBGUSER 000040071 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 295.86979999999994 0 1 AuxInfo=1/0/N:9,10,7,8,11,12,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/CRV:5.3,6.3,10.1,12.1/rA:20BrBrOOO1O1CCCCC3C3HHHHHHHH/rB:;;;;;s1;s2s7;s7;s8;s3s5s9;s4s6s10;s7;s8;s9;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10151.inp" -scrdir="/scratch/" chk=000040071.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000040071 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 79 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 1 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 1 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 7 8 11 19 12 20 11 12 8 9 13 10 14 11 15 16 12 17 18 1.9698 1.9728 1.3554 0.9809 1.3557 0.9809 1.2247 1.2247 1.5363 1.5306 1.0965 1.5293 1.0964 1.5119 1.0974 1.0958 1.5122 1.0952 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 1 1 1 8 8 9 2 2 2 7 7 10 7 7 7 11 11 15 8 8 8 12 12 17 3 3 5 4 4 6 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 19 20 8 9 13 9 13 13 7 10 14 10 14 14 11 15 16 15 16 16 12 17 18 17 18 18 5 9 9 6 10 10 111.9314 111.932 111.6312 108.5965 103.981 112.2281 110.2713 109.8024 109.6327 109.3666 101.9368 116.2364 109.4995 109.2104 111.689 111.1492 111.9421 107.2572 108.6635 105.8571 111.4567 111.4847 111.6123 107.6716 107.3057 107.0704 123.1868 113.07 123.7355 123.2082 113.0703 123.7126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 20 20 1 1 1 9 9 9 13 13 13 1 1 1 8 8 8 13 13 13 2 2 2 7 7 7 14 14 14 7 7 15 15 16 16 8 8 17 17 18 18 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 9 6 10 2 10 14 2 10 14 2 10 14 11 15 16 11 15 16 11 15 16 12 17 18 12 17 18 12 17 18 3 5 3 5 3 5 4 6 4 6 4 6 -0.2975 -179.3196 0.3704 179.3193 66.7627 -57.8711 177.8187 -171.0518 64.3144 -59.9958 -48.2949 -172.9287 62.7611 -173.0654 -53.3176 64.8271 63.0401 -177.2121 -59.0675 -59.9813 59.7665 177.9112 51.7009 -68.6452 171.6681 176.4708 56.1247 -63.562 -59.0707 -179.4168 60.8965 64.8733 -114.1427 -57.1419 123.8422 -171.1539 9.8302 -124.5439 54.3989 -1.9803 176.9625 112.9779 -68.0793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 120 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= 3741 NPrTT= 18391 LenC2= 3545 LenP2D= 12387. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 138 RedAO= T EigKep= 3.06D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00120 0.00379 0.00444 0.00692 0.02276 0.02298 0.03676 0.03839 0.04120 0.04297 0.04486 0.04713 0.04924 0.05005 0.05254 0.05489 0.08921 0.09222 0.09821 0.10268 0.12840 0.13310 0.15058 0.15324 0.16035 0.16478 0.17067 0.18294 0.21662 0.22024 0.23042 0.23921 0.24199 0.24464 0.25535 0.25982 0.29095 0.29829 0.30111 0.30946 0.32349 0.33943 0.34082 0.34141 0.34190 0.34311 0.34912 0.46346 0.50747 0.51225 0.53639 0.88899 0.93806 RFO step: Lambda=-7.63855947D-07. 1 2 3 0.00208928 0.00000245 0.00000000 0.00000160 0.00000078 0.00000078 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 3.86395 3.85612 2.64750 1.88166 2.63768 1.88247 2.35598 2.36143 2.89874 2.91952 2.07733 2.89595 2.08786 2.88310 2.09113 2.08322 2.87332 2.07974 2.09782 1.91965 1.91194 1.94696 1.86947 1.80732 1.98448 1.91619 1.93098 1.91679 1.90372 1.77471 2.03590 1.88834 1.92633 2.00549 1.88958 1.96002 1.86711 1.87920 1.85448 1.94935 1.95374 1.91223 1.92381 1.86349 1.85665 2.14196 1.94940 2.19124 2.14304 1.93578 2.20387 0.00483 3.11151 0.00189 -3.10774 1.24838 -0.92843 -3.11169 -2.91843 1.18795 -0.99531 -0.74473 -2.92154 1.17838 -3.04977 -0.96429 1.07768 1.07432 -3.12339 -1.08142 -1.09140 0.99408 3.03605 1.34496 -0.82185 -2.87715 -2.75481 1.36157 -0.69373 -0.59086 -2.75767 1.47022 0.52192 -2.65577 -1.57599 1.52950 2.72008 -0.45761 -2.73301 0.44190 -0.54949 2.62543 1.46014 -1.64813 -0.00003 -0.00001 0.00037 0.00000 -0.00024 -0.00002 -0.00031 0.00004 -0.00011 0.00012 0.00001 0.00007 -0.00002 0.00002 0.00002 0.00002 0.00009 0.00004 0.00000 0.00005 0.00008 -0.00002 -0.00005 0.00000 0.00008 0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00016 -0.00003 -0.00010 -0.00006 0.00001 0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00001 -0.00001 -0.00005 -0.00006 0.00010 0.00005 0.00001 -0.00006 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00003 0.00004 -0.00002 0.00004 0.00005 -0.00001 0.00000 0.00001 -0.00006 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00014 0.00044 -0.00010 -0.00029 -0.00013 -0.00035 -0.00010 -0.00064 0.00051 0.00004 0.00038 -0.00003 -0.00008 0.00003 -0.00002 0.00023 0.00005 0.00004 0.00019 0.00012 0.00017 -0.00038 -0.00004 0.00014 0.00005 0.00003 0.00040 -0.00033 0.00039 -0.00021 0.00021 -0.00037 0.00064 -0.00015 -0.00052 -0.00014 0.00042 -0.00031 -0.00003 0.00005 0.00063 0.00006 -0.00051 -0.00023 0.00018 -0.00042 0.00026 0.00025 0.00011 -0.00034 0.00007 0.00060 0.00100 0.00047 -0.00104 -0.00076 -0.00029 -0.00130 -0.00102 -0.00055 -0.00112 -0.00084 -0.00037 -0.00022 -0.00009 -0.00087 -0.00026 -0.00013 -0.00091 -0.00045 -0.00032 -0.00110 -0.00079 -0.00088 -0.00103 -0.00070 -0.00078 -0.00093 -0.00088 -0.00097 -0.00112 0.00227 0.00282 0.00216 0.00271 0.00238 0.00294 0.00316 0.00259 0.00324 0.00268 0.00273 0.00216 0.00001 0.00001 0.00054 0.00008 -0.00023 0.00008 -0.00015 0.00012 0.00008 -0.00003 0.00002 -0.00001 -0.00001 -0.00004 0.00003 0.00007 0.00013 0.00002 -0.00001 0.00005 0.00047 -0.00005 -0.00028 -0.00020 0.00018 0.00041 -0.00013 0.00006 -0.00001 -0.00009 0.00029 -0.00026 -0.00004 0.00016 -0.00022 -0.00015 0.00002 0.00024 -0.00007 -0.00015 -0.00008 -0.00029 -0.00002 0.00033 0.00025 -0.00028 -0.00013 0.00039 -0.00002 0.00016 -0.00015 0.00005 -0.00055 -0.00087 -0.00058 0.00020 -0.00007 -0.00001 -0.00007 -0.00034 -0.00028 0.00022 -0.00005 0.00001 0.00105 0.00102 0.00071 0.00119 0.00117 0.00086 0.00061 0.00058 0.00027 -0.00073 -0.00053 -0.00061 -0.00043 -0.00023 -0.00031 -0.00060 -0.00040 -0.00047 -0.00106 -0.00169 -0.00089 -0.00153 -0.00094 -0.00158 0.00083 0.00112 0.00060 0.00090 0.00107 0.00136 0.00001 -0.00013 0.00098 -0.00002 -0.00053 -0.00005 -0.00050 0.00002 -0.00056 0.00048 0.00006 0.00037 -0.00004 -0.00012 0.00006 0.00005 0.00036 0.00007 0.00003 0.00024 0.00058 0.00013 -0.00065 -0.00023 0.00032 0.00046 -0.00009 0.00046 -0.00034 0.00030 0.00008 -0.00005 -0.00041 0.00080 -0.00037 -0.00067 -0.00011 0.00066 -0.00038 -0.00018 -0.00003 0.00034 0.00004 -0.00018 0.00002 -0.00010 -0.00055 0.00065 0.00023 0.00027 -0.00049 0.00012 0.00006 0.00014 -0.00011 -0.00084 -0.00083 -0.00029 -0.00137 -0.00136 -0.00082 -0.00090 -0.00089 -0.00035 0.00083 0.00093 -0.00016 0.00093 0.00104 -0.00005 0.00016 0.00026 -0.00083 -0.00152 -0.00141 -0.00164 -0.00113 -0.00102 -0.00124 -0.00148 -0.00137 -0.00160 0.00122 0.00113 0.00126 0.00118 0.00145 0.00136 0.00399 0.00372 0.00385 0.00357 0.00379 0.00352 3.86396 3.85599 2.64848 1.88164 2.63716 1.88242 2.35548 2.36145 2.89818 2.92000 2.07740 2.89632 2.08782 2.88297 2.09119 2.08327 2.87368 2.07981 2.09784 1.91989 1.91252 1.94709 1.86881 1.80709 1.98480 1.91665 1.93088 1.91725 1.90338 1.77501 2.03598 1.88829 1.92591 2.00629 1.88921 1.95935 1.86699 1.87987 1.85409 1.94916 1.95371 1.91257 1.92385 1.86331 1.85667 2.14186 1.94885 2.19189 2.14327 1.93605 2.20338 0.00495 3.11157 0.00203 -3.10785 1.24754 -0.92926 -3.11198 -2.91980 1.18659 -0.99614 -0.74563 -2.92243 1.17803 -3.04894 -0.96336 1.07752 1.07526 -3.12235 -1.08147 -1.09124 0.99434 3.03522 1.34344 -0.82326 -2.87878 -2.75594 1.36055 -0.69497 -0.59234 -2.75904 1.46863 0.52314 -2.65463 -1.57473 1.53068 2.72153 -0.45625 -2.72902 0.44562 -0.54565 2.62900 1.46393 -1.64461 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000371 0.000068 0.007026 0.002089 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.133153e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 7 8 11 19 12 20 11 12 8 9 13 10 14 11 15 16 12 17 18 2.0447 2.0406 1.401 0.9957 1.3958 0.9962 1.2467 1.2496 1.5339 1.5449 1.0993 1.5325 1.1049 1.5257 1.1066 1.1024 1.5205 1.1005 1.1101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 11 12 1 1 1 8 8 9 2 2 2 7 7 10 7 7 7 11 11 15 8 8 8 12 12 17 3 3 5 4 4 6 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 19 20 8 9 13 9 13 13 7 10 14 10 14 14 11 15 16 15 16 16 12 17 18 17 18 18 5 9 9 6 10 10 109.9877 109.546 111.5526 107.1126 103.552 113.7022 109.7896 110.6367 109.8241 109.0754 101.6836 116.6485 108.194 110.3704 114.9061 108.2649 112.3006 106.9773 107.6704 106.2536 111.6894 111.9412 109.5628 110.2264 106.7703 106.378 122.7253 111.6923 125.5489 122.7871 110.9122 126.2722 -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 = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 19 19 20 20 1 1 1 9 9 9 13 13 13 1 1 1 8 8 8 13 13 13 2 2 2 7 7 7 14 14 14 7 7 15 15 16 16 8 8 17 17 18 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 11 11 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 5 9 6 10 2 10 14 2 10 14 2 10 14 11 15 16 11 15 16 11 15 16 12 17 18 12 17 18 12 17 18 3 5 3 5 3 5 4 6 4 6 4 0.2765 178.2765 0.1086 -178.0605 71.5269 -53.1949 -178.2866 -167.2136 68.0645 -57.0271 -42.67 -167.3919 67.5164 -174.7388 -55.2498 61.7462 61.5542 -178.9569 -61.9608 -62.5324 56.9566 173.9526 77.0603 -47.0888 -164.8483 -157.8389 78.012 -39.7476 -33.8537 -158.0028 84.2377 29.9039 -152.1641 -90.2978 87.6341 155.849 -26.219 -156.59 25.3193 -31.4835 150.4258 83.6599 -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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 295.86979999999994 AuxInfo=1/0/N:9,10,7,8,11,12,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/CRV:5.3,6.3,10.1,12.1/rA:20BrBrOOO1O1CCCCC3C3HHHHHHHH/rB:;;;;;s1;s2s7;s7;s8;s3s5s9;s4s6s10;s7;s8;s9;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.560541 0.000000 4.718374 5.002256 0.000000 5.084025 3.648238 7.024866 0.000000 5.153143 5.357936 2.270325 6.097293 0.000000 5.597644 3.518234 5.794143 2.270776 4.729510 0.000000 1.969787 2.878963 2.979405 4.802244 3.442360 4.480059 0.000000 2.910530 1.972761 3.672019 3.517017 3.549162 2.990881 1.536260 0.000000 2.854100 4.287099 2.393517 5.551887 2.417054 5.003083 1.530633 2.545980 0.000000 3.346234 2.869034 4.777006 2.394008 3.956099 2.417122 2.603072 1.529279 3.161644 0.000000 4.248651 4.771927 1.355441 6.120845 1.224697 4.994419 2.517731 3.052231 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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 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|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 1.21361 0.77261 1.34559 1.04192 1.27329 0.50830 0.26455 0.44778 0.03029 0.02210 0.02625 1.21394 0.77080 1.23998 1.26994 1.15072 0.42205 0.43141 0.35337 0.02852 0.02808 0.02507 1.13228 0.85945 0.95179 0.86339 1.18211 1.18985 1.10784 0.40241 0.38985 0.30908 1.13230 0.85942 0.95435 0.86430 1.00063 1.22829 1.24648 0.18166 0.44111 0.47203 1.13250 0.85917 0.97736 0.83711 1.10425 1.10439 1.18416 0.39054 0.21406 0.39940 1.13249 0.85920 0.97534 0.84062 1.31141 1.05278 1.03270 0.45184 0.24548 0.30572 1.17447 0.81400 0.72132 0.77137 0.88019 0.77653 0.90572 0.10589 0.10020 0.22698 1.17446 0.81402 0.72244 0.75143 0.84268 0.89152 0.83033 0.10670 0.21901 0.14981 1.17420 0.81412 0.72866 0.64176 0.91385 0.88455 0.91046 0.14928 0.09027 0.14400 1.17418 0.81417 0.72870 0.62403 0.87771 0.94357 0.89362 0.12424 0.16174 0.10025 1.17459 0.81395 0.81146 0.21403 0.76077 0.91679 0.78624 0.14562 0.10371 0.11350 1.17459 0.81395 0.80959 0.21082 0.85915 0.82827 0.77166 0.09748 0.11616 0.13673 0.50980 0.13239 0.51037 0.13459 0.50664 0.21371 0.50972 0.22197 0.50686 0.21236 0.50916 0.22159 0.47497 0.13191 0.47667 0.13657 1.4373 -0.0766 0.5877 1.5547 -73.2227 -102.1523 -87.8502 -0.7135 -5.9370 1.9416 14.5191 -14.4106 -0.1085 -0.7135 -5.9370 1.9416 -12.1619 -107.4330 25.5210 10.1521 -63.0755 -3.5347 18.7698 -44.0387 4.5602 21.5211 -1635.0727 -1413.9266 -601.7489 11.0554 -114.6591 -16.5628 17.1407 -80.2829 -2.1683 -592.6087 -432.8516 -314.3351 22.4110 -65.6849 -22.2838 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.86979999999994 AuxInfo=1/0/N:9,10,7,8,11,12,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/CRV:5.3,6.3,10.1,12.1/rA:20BrBrOOO1O1CCCCC3C3HHHHHHHH/rB:;;;;;s1;s2s7;s7;s8;s3s5s9;s4s6s10;s7;s8;s9;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.721743 0.000000 4.735854 4.496417 0.000000 5.537571 4.395267 6.380087 0.000000 5.359673 5.971199 2.325008 6.298376 0.000000 5.656974 3.760957 4.724123 2.323543 4.941247 0.000000 2.044715 2.939385 2.784595 5.001243 3.731344 4.315572 0.000000 2.972921 2.040570 3.209111 3.717258 4.117968 2.904529 1.533947 0.000000 2.902890 4.368998 2.422922 5.499402 2.468552 4.710055 1.544945 2.577815 0.000000 3.347676 2.925124 4.394686 2.403173 4.611762 2.474199 2.609623 1.532471 3.241663 0.000000 4.347230 4.901519 1.400996 5.929323 1.246731 4.590390 2.588396 3.146246 1.525668 3.937774 0.000000 4.853203 3.481351 5.020565 1.395802 5.133917 1.249616 3.899414 2.526398 4.400010 1.520497 4.680920 0.000000 2.538242 2.930089 2.576534 5.854378 4.120593 4.931513 1.099278 2.168689 2.189152 3.526633 2.879230 4.686189 0.000000 3.952968 2.509529 2.603275 3.972161 3.632849 2.477642 2.152214 1.104850 2.781449 2.178966 2.763038 2.604573 2.531534 0.000000 2.966349 5.090359 2.903439 6.510019 2.946858 5.811944 2.164020 3.510037 1.106578 4.213828 2.130283 5.463249 2.485626 3.784842 0.000000 3.090461 4.828126 3.308894 5.040391 2.627445 4.590551 2.212394 2.884793 1.102392 2.989355 2.136346 4.121265 3.116278 3.186545 1.767101 0.000000 3.091945 2.982547 5.270936 2.495223 5.567852 3.295789 3.044039 2.195463 3.884563 1.100549 4.829995 2.163376 3.920776 3.081641 4.705107 3.597745 0.000000 3.393111 3.913836 4.378141 2.827496 4.061345 2.994518 2.736411 2.172580 2.830674 1.110118 3.584309 2.125636 3.795386 2.681022 3.770103 2.240464 1.769905 0.000000 5.727630 5.220073 0.995733 6.903042 2.418003 5.033533 3.760375 4.010570 3.294160 5.121036 1.976855 5.530593 3.538245 3.222268 3.740847 4.069798 6.068885 5.087915 0.000000 6.497055 5.019211 6.910494 0.996161 6.788833 2.408367 5.820307 4.457525 6.268489 3.274888 6.520698 1.967482 6.623989 4.523805 7.316288 5.824791 3.465404 3.677016 7.324011 0.000000 0.4243878 0.3796218 0.2878175 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= 137 137 137 137 137 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 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 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= 3741 NPrTT= 18391 LenC2= 3554 LenP2D= 12372. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 138 RedAO= T EigKep= 3.40D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -560.172789216639 -560.057905861285 0.114883355354 -560.345451085075 -0.287545223789 -560.310198029809 0.035253055266 -560.429081015840 -0.118882986032 -560.461495037590 -0.032414021750 -560.461674872945 -0.000179835354 -560.461768865383 -0.000093992439 -560.461777562003 -0.000008696620 -560.461778664118 -0.000001102115 -560.461778743028 -0.000000078910 -560.461778744384 -0.000000001356 -560.461778744573 -0.000000000189 -560.461778744602 -0.000000000029 -560.461778744601 0.000000000001 -560.461778745 15 5.409261112223e+02 -2.634158001845e+03 8.672065794788e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418830. IVT= 77654 IEndB= 77654 NGot= 4160749568 MDV= 4114673479 LenX= 4114673479 LenY= 4114653994 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.65472981e-01 -3.01487889e-02 2.31238269e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.003850042 0.018143177 0.009976905 -0.009748294 0.012074990 -0.015950658 0.013090885 0.021225035 -0.018879305 -0.012894321 0.020767423 0.017345825 -0.005765493 -0.040780409 0.010937679 -0.000378687 -0.036256005 -0.023344244 0.001961452 -0.009360117 -0.005419178 0.005442389 -0.006429771 0.006759690 0.007973632 0.000642125 0.004695963 -0.009344097 0.010578105 0.007525656 -0.012074440 0.016919940 0.013296960 0.019443977 0.010849350 0.005584284 0.000222399 -0.000528181 -0.003789569 0.003765117 -0.005143053 -0.000936879 0.001842821 0.007146144 -0.002118106 -0.003181037 -0.002737488 0.001374086 0.001501372 0.005806584 0.000894769 0.006911470 -0.005798368 0.001893087 0.003674035 -0.010189203 -0.004769356 -0.008593134 -0.006930279 -0.005077610 0.040780409 0.012076393 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -560.474381712664 -560.474773246336 -0.000391533672 -560.474769886913 0.000003359423 -560.474775253195 -0.000005366282 -560.474776835544 -0.000001582349 -560.474776882822 -0.000000047278 -560.474776884072 -0.000000001249 -560.474776884294 -0.000000000222 -560.474776884354 -0.000000000060 -560.474776884372 -0.000000000018 -560.474776884 10 5.402822221723e+02 -2.617438266305e+03 8.592183982252e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418830. IVT= 77654 IEndB= 77654 NGot= 4160749568 MDV= 4114673479 LenX= 4114673479 LenY= 4114653994 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= 9591 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 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 -18.838381 -18.829171 -18.794208 -18.786171 -10.067771 -10.059049 -9.994404 -9.989648 -9.956323 -9.947588 -1.044278 -1.036197 -0.965084 -0.956539 -0.813259 -0.759090 -0.726050 -0.717327 -0.655809 -0.598810 -0.583298 -0.536549 -0.486813 -0.469350 -0.466568 -0.442311 -0.440241 -0.433140 -0.409659 -0.404244 -0.390219 -0.379329 -0.365847 -0.358326 -0.347046 -0.340442 -0.327238 -0.302586 -0.294204 -0.268362 -0.261297 -0.255297 -0.254002 -0.251670 -0.245345 -0.087006 -0.077348 -0.067417 -0.063614 0.007925 0.017858 0.022313 0.031285 0.042299 0.056432 0.061314 0.067467 0.088721 0.101154 0.109994 0.115138 0.126044 0.131929 0.145672 0.155008 0.166004 0.174863 0.183116 0.194797 0.213679 0.227730 0.250763 0.270378 0.285663 0.293664 0.299759 0.330607 0.338481 0.348235 0.365938 0.372922 0.382579 0.390940 0.399726 0.405686 0.422483 0.427647 0.443396 0.454386 0.458614 0.469166 0.474872 0.488574 0.498613 0.542305 0.560258 0.593596 0.598931 0.621603 0.643596 0.652809 0.703729 0.726136 0.738285 0.775535 0.783695 0.797435 0.816439 0.832593 0.861063 0.888599 0.926658 0.971550 0.977083 0.984750 1.063360 1.086826 1.142814 1.168325 1.243193 1.297706 1.320484 1.537970 1.560713 1.662772 1.683285 6.770125 7.097151 22.338086 22.362042 22.467439 22.580768 22.606119 22.626297 41.422851 41.434177 41.502954 41.514953 29.116114 29.115981 29.116932 29.117078 15.957960 15.957953 15.959487 15.959286 15.955275 15.955046 2.515285 2.514351 2.857148 2.852228 1.143819 1.011232 0.990942 1.110708 1.442893 1.814474 1.709694 1.491104 1.276225 1.132578 1.433545 2.156170 1.413611 2.286601 1.549396 1.450446 1.517635 1.559444 1.858483 1.952746 1.928465 1.195104 1.147218 2.372676 2.397568 1.389929 1.068335 1.625000 0.911907 2.021220 0.831822 1.641926 2.130045 2.107656 1.454818 1.288416 1.138490 0.378751 0.781669 0.622259 0.513047 0.404093 0.552065 1.254758 1.049804 1.439212 2.008640 1.761747 1.732343 1.489117 1.490471 1.420530 1.664996 1.700878 1.504813 1.449764 1.405451 1.736336 1.505812 1.602891 1.441669 1.548622 1.656423 1.656632 1.513873 1.888755 2.057073 1.826408 1.595731 1.736509 1.500871 1.404981 2.000318 1.532521 1.621905 2.445891 1.668472 3.276475 1.797318 1.601642 2.272794 1.728595 2.456573 2.565724 2.284091 2.459097 2.573495 2.369526 2.444984 2.750248 2.677872 2.708906 2.734191 2.941840 2.738042 2.678016 3.072979 2.939478 2.823309 2.738974 2.982469 2.932624 2.677336 2.772585 2.710946 2.770584 2.818493 2.776093 4.871465 4.857859 5.146179 5.200959 3.210694 3.322408 57.391610 57.405021 57.404462 57.399888 57.377507 57.375817 105.854946 105.854744 105.842725 105.842038 5.402822221723D+02 PT1262.800S Sun May 7 11:29:14 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br Br O O O O C C C C C C H H H H H H H H 0.053726 0.066127 -0.388052 -0.380578 -0.202940 -0.207561 -0.476666 -0.502402 -0.451129 -0.442209 0.159342 0.181601 0.357817 0.355040 0.279650 0.268313 0.280786 0.269251 0.393121 0.386762 0.00000 -10.05905 -9.99440 -9.98965 -9.95632 -9.94759 -1.04428 -1.03620 -0.96508 -0.95654 -0.81326 -0.75909 -0.72605 -0.71733 -0.65581 -0.59881 -0.58330 -0.53655 -0.48681 -0.46935 -0.46657 -0.44231 -0.44024 -0.43314 -0.40966 -0.40424 -0.39022 -0.37933 -0.36585 -0.35833 -0.34705 -0.34044 -0.32724 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0.00031 0.01144 -0.04224 0.04764 -0.00177 -0.05279 -0.00281 -0.00604 0.00362 0.00015 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|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 1.21493 0.77092 1.35036 1.05719 1.24253 0.53187 0.29658 0.44186 0.03102 0.02293 0.02657 1.21497 0.76914 1.28687 1.23182 1.12898 0.48292 0.41880 0.35206 0.02976 0.02974 0.02374 1.13237 0.85938 0.95362 0.88848 1.23891 1.16648 1.04044 0.48812 0.39143 0.25840 1.13238 0.85935 0.95645 0.88808 1.03186 1.18746 1.22351 0.24952 0.41301 0.46210 1.13256 0.85912 0.98057 0.85218 1.03714 1.09227 1.23989 0.36456 0.25032 0.40244 1.13255 0.85914 0.97846 0.85426 1.25751 1.07715 1.03812 0.44290 0.28488 0.30039 1.17455 0.81398 0.72595 0.76168 0.88723 0.75953 0.87892 0.10935 0.11590 0.19215 1.17451 0.81403 0.72253 0.76686 0.85249 0.87705 0.80766 0.09482 0.22058 0.13188 1.17424 0.81415 0.72902 0.64239 0.91453 0.86384 0.91214 0.16714 0.07284 0.15487 1.17422 0.81416 0.72830 0.64509 0.88874 0.91425 0.89465 0.13518 0.15772 0.11227 1.17470 0.81398 0.81231 0.24002 0.73540 0.89356 0.78817 0.17145 0.10534 0.07381 1.17469 0.81398 0.81156 0.22721 0.80721 0.84545 0.76512 0.08715 0.13303 0.11900 0.50722 0.15035 0.50208 0.15053 0.50116 0.21013 0.50593 0.22744 0.50220 0.18578 0.50288 0.23503 0.46899 0.13790 0.47114 0.14336 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br Br O O O O C C C C C C H H H H H H H H 0.013236 0.031198 -0.417640 -0.403710 -0.211057 -0.225351 -0.419230 -0.462421 -0.445168 -0.464594 0.191266 0.215591 0.342429 0.347388 0.288709 0.266627 0.312022 0.262091 0.393113 0.385502 0.00000 2.05803361e-01 -3.47021058e-01 2.55249120e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5231 -0.8820 0.6488 1.2135 -78.8504 -99.3204 -91.2031 4.6173 -7.4697 3.3001 10.9409 -9.5291 -1.4118 4.6173 -7.4697 3.3001 -33.2970 -136.3392 21.4587 -15.6034 -64.6790 -6.4535 9.1951 -47.4741 -0.6630 24.4971 -1649.9130 -1617.9805 -745.7795 131.4760 -148.7754 0.8696 39.1756 -110.3609 18.9835 -561.3657 -448.3458 -370.8190 32.7562 -96.4269 -23.9119 0 -560.4747769 9.887E-9 1.351E-4 8.1342715,-7.0846375,-1.0496341,3.4328391,-5.5535201,2.4535416 C01 [X(C6H8Br2O4)] 0.2058034 -0.3470211 0.2552491 @ 0.000014922 -0.000021272 -0.000024009 -0.000023739 -0.000013831 0.000014309 0.000070234 0.000023601 -0.000339546 0.000222694 -0.000066388 -0.000144548 -0.000040814 0.000254493 -0.000196105 0.000056108 -0.000026315 -0.000016520 -0.000208801 -0.000023059 -0.000089662 0.000105445 0.000110594 -0.000065125 0.000046456 -0.000102699 -0.000113990 0.000101105 -0.000022054 0.000025877 0.000048272 -0.000314825 0.000647405 -0.000328992 -0.000015314 0.000162155 0.000016482 0.000028607 -0.000002256 -0.000001148 0.000007442 0.000026836 0.000005678 0.000027316 0.000021397 -0.000016280 0.000072557 0.000029428 -0.000023925 0.000032614 0.000019173 -0.000027780 0.000009600 0.000025556 0.000000311 0.000009630 -0.000021829 -0.000016227 0.000029303 0.000041453 295.86979999999994 AuxInfo=1/0/N:9,10,7,8,11,12,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/CRV:5.3,6.3,10.1,12.1/rA:20BrBrOOO1O1CCCCC3C3HHHHHHHH/rB:;;;;;s1;s2s7;s7;s8;s3s5s9;s4s6s10;s7;s8;s9;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000040071 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H8Br2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.86979999999994 0 1 AuxInfo=1/0/N:9,10,7,8,11,12,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/CRV:5.3,6.3,10.1,12.1/rA:20BrBrOOO1O1CCCCC3C3HHHHHHHH/rB:;;;;;s1;s2s7;s7;s8;s3s5s9;s4s6s10;s7;s8;s9;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11420.inp" -scrdir="/scratch/" chk=000040071-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000040071 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 79 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 1 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| 0.000628 0.000138 0.054137 0.013839 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.256088e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 657.4628719288 138 310 138 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 0 295.86979999999994 AuxInfo=1/0/N:9,10,7,8,11,12,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/CRV:5.3,6.3,10.1,12.1/rA:20BrBrOOO1O1CCCCC3C3HHHHHHHH/rB:;;;;;s1;s2s7;s7;s8;s3s5s9;s4s6s10;s7;s8;s9;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.721742 0.000000 4.735854 4.496416 0.000000 5.537571 4.395267 6.380086 0.000000 5.359674 5.971199 2.325008 6.298376 0.000000 5.656974 3.760956 4.724122 2.323543 4.941247 0.000000 2.044715 2.939384 2.784594 5.001242 3.731345 4.315572 0.000000 2.972922 2.040570 3.209111 3.717258 4.117968 2.904528 1.533947 0.000000 2.902890 4.368997 2.422922 5.499402 2.468552 4.710055 1.544944 2.577815 0.000000 3.347676 2.925124 4.394686 2.403172 4.611763 2.474199 2.609624 1.532471 3.241664 0.000000 4.347230 4.901519 1.400996 5.929322 1.246731 4.590390 2.588396 3.146247 1.525668 3.937774 0.000000 4.853203 3.481350 5.020564 1.395802 5.133917 1.249616 3.899413 2.526397 4.400010 1.520496 4.680920 0.000000 2.538242 2.930088 2.576534 5.854378 4.120593 4.931513 1.099278 2.168689 2.189152 3.526633 2.879231 4.686188 0.000000 3.952968 2.509528 2.603275 3.972161 3.632850 2.477641 2.152214 1.104850 2.781450 2.178967 2.763039 2.604572 2.531534 0.000000 2.966349 5.090358 2.903439 6.510018 2.946858 5.811943 2.164020 3.510037 1.106578 4.213828 2.130283 5.463249 2.485625 3.784842 0.000000 3.090461 4.828125 3.308894 5.040390 2.627445 4.590550 2.212394 2.884793 1.102392 2.989355 2.136345 4.121265 3.116278 3.186546 1.767102 0.000000 3.091945 2.982547 5.270936 2.495224 5.567852 3.295789 3.044039 2.195463 3.884562 1.100549 4.829995 2.163376 3.920775 3.081641 4.705106 3.597745 0.000000 3.393111 3.913836 4.378141 2.827496 4.061346 2.994518 2.736411 2.172579 2.830674 1.110118 3.584309 2.125635 3.795385 2.681022 3.770103 2.240464 1.769905 0.000000 5.727630 5.220072 0.995733 6.903042 2.418004 5.033532 3.760375 4.010570 3.294160 5.121037 1.976856 5.530593 3.538246 3.222268 3.740846 4.069798 6.068885 5.087915 0.000000 6.497056 5.019211 6.910494 0.996162 6.788833 2.408368 5.820308 4.457525 6.268489 3.274888 6.520699 1.967483 6.623989 4.523805 7.316289 5.824791 3.465405 3.677016 7.324012 0.000000 C6H8Br2O4 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 0 295.86979999999994 AuxInfo=1/0/N:9,10,7,8,11,12,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/CRV:5.3,6.3,10.1,12.1/rA:20BrBrOOO1O1CCCCC3C3HHHHHHHH/rB:;;;;;s1;s2s7;s7;s8;s3s5s9;s4s6s10;s7;s8;s9;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.4243879 0.3796219 0.2878175 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= 3741 NPrTT= 18391 LenC2= 3554 LenP2D= 12372. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 138 RedAO= T EigKep= 3.40D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -560.190943117757 -560.040779007787 0.150164109970 -560.344755447142 -0.303976439355 -560.321103677451 0.023651769691 -560.444706356842 -0.123602679391 -560.474252133515 -0.029545776673 -560.474474762227 -0.000222628712 -560.474766337699 -0.000291575472 -560.474777110186 -0.000010772487 -560.474777889937 -0.000000779750 -560.474778011718 -0.000000121781 -560.474778018248 -0.000000006530 -560.474778018981 -0.000000000733 -560.474778019029 -0.000000000048 -560.474778019026 0.000000000003 -560.474778019 15 5.402823597724e+02 -2.617438435788e+03 8.592184260675e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47419054. IVT= 77878 IEndB= 77878 NGot= 4160749568 MDV= 4114673255 LenX= 4114673255 LenY= 4114653770 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= 9591 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= 4160749226 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347348. 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= 9591 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. 60 vectors produced by pass 0 Test12= 6.64D-15 1.59D-09 XBig12= 1.72D+02 4.20D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.64D-15 1.59D-09 XBig12= 7.42D+01 2.30D+00. 60 vectors produced by pass 2 Test12= 6.64D-15 1.59D-09 XBig12= 2.45D-01 6.04D-02. 60 vectors produced by pass 3 Test12= 6.64D-15 1.59D-09 XBig12= 1.53D-04 1.45D-03. 48 vectors produced by pass 4 Test12= 6.64D-15 1.59D-09 XBig12= 1.51D-08 1.14D-05. 5 vectors produced by pass 5 Test12= 6.64D-15 1.59D-09 XBig12= 1.22D-12 1.08D-07. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 293 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.087 3.749 122.168 -7.261 3.657 100.023 143.207 15.565 221.727 -21.936 10.484 187.229 (Enter /mnt/data/applications/G09/g09/l716.exe) PT534.900S Sun May 7 11:30:43 2017 -18.83838 -18.82917 -18.79421 -18.78617 -10.06777 -10.05905 -9.99440 -9.98965 -9.95631 -9.94759 -1.04428 -1.03620 -0.96508 -0.95654 -0.81326 -0.75909 -0.72605 -0.71733 -0.65581 -0.59881 -0.58330 -0.53655 -0.48681 -0.46935 -0.46657 -0.44231 -0.44024 -0.43314 -0.40966 -0.40424 -0.39022 -0.37933 -0.36585 -0.35832 -0.34705 -0.34044 -0.32724 -0.30259 -0.29420 -0.26836 -0.26130 -0.25530 -0.25400 -0.25167 -0.24534 -0.08700 -0.07735 -0.06742 -0.06361 0.00793 0.01786 0.02231 0.03130 0.04230 0.05643 0.06132 0.06746 0.08872 0.10116 0.11000 0.11514 0.12605 0.13193 0.14568 0.15501 0.16601 0.17488 0.18312 0.19481 0.21369 0.22772 0.25077 0.27041 0.28567 0.29367 0.29976 0.33063 0.33853 0.34823 0.36596 0.37292 0.38260 0.39092 0.39973 0.40568 0.42250 0.42765 0.44337 0.45439 0.45862 0.46920 0.47487 0.48858 0.49859 0.54230 0.56028 0.59360 0.59894 0.62160 0.64359 0.65280 0.70372 0.72613 0.73828 0.77554 0.78370 0.79743 0.81644 0.83263 0.86105 0.88860 0.92666 0.97156 0.97708 0.98476 1.06337 1.08684 1.14281 1.16833 1.24319 1.29772 1.32048 1.53798 1.56073 1.66277 1.68329 6.77010 7.09720 22.33809 22.36204 22.46744 22.58077 22.60613 22.62629 41.42285 41.43418 41.50295 41.51496 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 Br O O O O C C C C C C H H H H H H H H 0.013227 0.031195 -0.417667 -0.403700 -0.211085 -0.225361 -0.419137 -0.462594 -0.445051 -0.464581 0.191295 0.215649 0.342396 0.347446 0.288664 0.266586 0.312017 0.262105 0.393111 0.385485 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br O O O O C C C C C C 0.013227 0.031195 -0.024556 -0.018215 -0.211085 -0.225361 -0.076741 -0.115148 0.110199 0.109542 0.191295 0.215649 0.00000 2.26896421e-01 3.72217113e-01 -1.94665000e-01 1.01086897e+02 3.74926457e+00 1.22167583e+02 -7.26112618e+00 3.65706189e+00 1.00023171e+02 -8.2116 -0.0003 -0.0003 0.0008 0.8682 8.2704 27.2600 35.1440 42.2554 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 27.1998 35.1388 42.2139 46.4028 76.9533 92.0363 107.1175 162.2361 176.5182 212.2739 283.3115 291.4170 419.3490 425.6190 482.5077 493.7624 524.2050 549.8183 591.3097 611.4452 651.7578 660.4103 688.6178 822.1003 857.1544 896.9505 945.4954 971.8221 1046.2054 1068.5306 1071.1350 1128.7939 1159.6790 1173.5191 1203.7245 1231.3793 1247.7959 1287.8961 1294.5145 1305.7887 1337.0289 1375.8084 1424.2501 1444.8646 1665.8242 1670.5195 2986.6630 3018.3285 3050.7254 3088.3416 3099.6523 3115.9210 3512.3646 3517.9335 11.6661 10.6944 6.9755 12.6262 6.7374 9.3470 15.8628 7.9887 4.2243 10.4338 3.7799 3.7172 4.7526 3.5204 5.1817 2.1055 2.8829 2.7934 3.5922 2.4553 1.4778 1.8071 3.7563 5.3849 3.1450 2.6901 2.3635 2.8261 2.9089 2.0171 2.2011 2.2206 1.1575 1.2823 1.1977 1.2057 1.2987 2.0425 2.0044 1.4773 1.2709 1.9448 1.0795 1.0759 8.7208 9.1502 1.0679 1.0644 1.0842 1.0955 1.0911 1.0883 1.0640 1.0642 0.0051 0.0078 0.0073 0.0160 0.0235 0.0466 0.1072 0.1239 0.0776 0.2770 0.1788 0.1860 0.4924 0.3757 0.7108 0.3024 0.4668 0.4975 0.7400 0.5408 0.3699 0.4644 1.0495 2.1443 1.3614 1.2751 1.2449 1.5726 1.8759 1.3569 1.4879 1.6670 0.9171 1.0405 1.0225 1.0772 1.1913 1.9961 1.9790 1.4841 1.3386 2.1689 1.2901 1.3233 14.2582 15.0447 5.6124 5.7132 5.9452 6.1559 6.1764 6.2252 7.7337 7.7598 0.7282 1.7195 0.5514 1.2983 0.4402 1.8208 0.2067 1.0629 1.4975 0.9521 1.9403 2.0133 16.8004 15.8499 26.8948 15.9411 54.3187 50.1142 16.3158 96.4742 74.6626 101.5715 53.5395 18.3129 6.3591 5.3389 41.5260 39.7279 41.4169 353.2124 51.6414 5.8150 19.6741 24.0436 14.9937 15.2737 13.3564 18.0970 46.7343 31.6602 9.7969 62.6442 15.0261 32.3258 166.7309 311.3978 5.9695 4.5667 9.0179 3.3202 0.7092 0.7944 33.3553 39.4011 35 35 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.01 0.05 -0.08 0.02 0.09 0.06 -0.14 -0.09 0.07 -0.18 -0.34 0.05 0.47 -0.06 0.27 -0.08 -0.04 -0.19 -0.02 0.03 -0.05 -0.02 0.02 -0.05 -0.01 0.04 -0.01 -0.05 -0.09 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