Gaussian 09 GINC-KIMIK2025 CBGUSER 000291583 EM64L-G09RevD.01 11-Apr-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 260.01989999999984 0 1 AuxInfo=1/0/N:11,15,14,9,10,13,5,7,12,8,6,1,4,3,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28BrOOO1C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHH/rB:;;;;s2s5;s6;s3s5;s7;s8s9;s5;s4s7;s1s12;s2;s3;s9;s10;s11;s11;s11;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22520.inp" -scrdir="/scratch/" chk=000291583.chk nprocshared=4 mem=7GB #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 000291583 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 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 3 4 5 5 5 6 7 7 8 9 9 10 11 11 11 12 13 13 14 14 14 15 15 15 13 6 14 8 15 12 6 8 11 7 9 12 10 10 16 17 18 19 20 13 21 22 23 24 25 26 27 28 1.9445 1.3655 1.4475 1.3928 1.4503 1.2103 1.4325 1.3918 1.4901 1.4027 1.4172 1.4813 1.4137 1.3799 1.0916 1.0876 1.0988 1.1027 1.0997 1.522 1.1049 1.1079 1.098 1.0986 1.0934 1.0969 1.0929 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 6 8 6 6 8 2 2 5 6 6 9 3 3 5 7 7 10 8 8 9 5 5 5 18 18 19 4 4 7 1 1 1 12 12 21 2 2 2 23 23 24 3 3 3 26 26 27 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 8 11 11 5 7 7 9 12 12 5 10 10 10 16 16 9 17 17 18 19 20 19 20 20 7 13 13 12 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 121.2975 114.5561 117.4697 119.8615 122.6507 109.9486 128.7103 121.3189 118.4922 125.3259 116.158 121.6705 115.831 122.3064 121.5626 118.977 119.4594 118.847 119.0186 122.1288 111.3798 111.0342 111.6244 106.6438 108.6432 107.2953 124.6523 119.272 116.0488 110.2163 108.1546 108.2012 111.794 110.8592 107.4837 101.311 110.3474 110.5456 110.9317 110.869 112.3195 101.9838 111.0742 109.4514 111.2941 111.2331 111.4293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 14 14 6 6 6 15 15 8 8 8 8 8 11 11 6 6 11 11 6 6 6 8 8 8 2 2 5 5 6 6 12 12 6 6 9 9 3 3 5 5 7 7 16 16 4 4 4 7 7 7 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 6 6 14 14 14 8 8 15 15 15 6 6 6 6 8 8 8 8 11 11 11 11 11 11 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 13 13 13 13 13 13 5 7 23 24 25 5 10 26 27 28 2 7 2 7 3 10 3 10 18 19 20 18 19 20 9 12 9 12 10 16 10 16 4 13 4 13 9 17 9 17 8 17 8 17 1 21 22 1 21 22 -177.0826 4.638 179.7826 62.2175 -62.641 -77.5979 107.3298 176.8861 58.2235 -65.235 -177.855 0.5735 3.6533 -177.9183 -175.4106 -0.6592 3.0358 177.7873 -81.7851 36.9064 156.5814 99.8042 -141.5042 -21.8292 177.9587 -3.8944 -0.148 177.9989 -0.221 179.4092 -178.5366 1.0936 -61.263 120.6442 116.9225 -61.1703 175.3515 -3.8047 0.3135 -178.8427 0.1459 179.2745 -179.4826 -0.3539 124.2069 -115.4723 4.4362 -57.5917 62.7292 -177.3623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 168 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 28 28 28 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= 6670 NPrTT= 33492 LenC2= 6273 LenP2D= 21207. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 3.38D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00364 0.00461 0.00583 0.00933 0.01245 0.01515 0.01611 0.01843 0.02023 0.02077 0.02151 0.02217 0.02494 0.02941 0.04010 0.05368 0.06708 0.07197 0.07457 0.07610 0.10052 0.10148 0.10695 0.10760 0.14845 0.15347 0.15676 0.15885 0.15966 0.16007 0.16142 0.16170 0.16226 0.16241 0.16410 0.16508 0.16776 0.17138 0.21960 0.22470 0.23495 0.24440 0.24835 0.25092 0.25328 0.25546 0.26126 0.27215 0.31197 0.32940 0.33037 0.33335 0.33483 0.33586 0.33739 0.33836 0.33895 0.34031 0.34054 0.34216 0.34498 0.34529 0.34867 0.36070 0.37790 0.39166 0.40487 0.40896 0.41269 0.43777 0.45560 0.46359 0.48011 0.49703 0.54644 0.71434 0.80443 RFO step: Lambda=-3.43420942D-08. 1 2 0.00095904 0.00000072 0.00000052 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3.85020 2.62992 2.78434 2.64359 2.77199 2.40738 2.69129 2.68200 2.85947 2.72715 2.69791 2.79554 2.68901 2.64087 2.06596 2.06492 2.08709 2.08877 2.07793 2.90002 2.08042 2.07552 2.08126 2.08083 2.09045 2.07792 2.09113 2.09116 2.12919 2.06329 2.06575 2.09664 2.12021 1.96357 2.19748 2.12200 2.04101 2.16326 2.06790 2.01722 2.14863 2.11694 2.13708 2.08364 2.06204 2.07812 2.11621 2.08868 1.92845 1.93404 1.93365 1.85437 1.91155 1.89990 2.15897 2.02341 2.09843 1.96118 1.83681 1.83731 1.99449 1.89279 1.93505 1.82696 1.91917 1.93538 1.94345 1.92420 1.91353 1.83131 1.94207 1.94106 1.91572 1.91487 1.91709 2.58489 -0.53937 -2.59898 1.59495 -0.52422 -3.08331 0.02842 3.12545 1.05479 -1.08862 -3.06833 0.05678 0.03701 -3.12106 3.14076 0.02844 0.03592 -3.07639 -0.91930 1.13130 -3.04107 2.18489 -2.04770 0.06312 3.01137 -0.29193 -0.11143 2.86846 0.08540 -3.08805 -2.90364 0.20608 -0.32487 2.89381 2.65269 -0.41181 3.11868 -0.00309 -0.05443 3.10698 -0.00511 3.11698 -3.11521 0.00688 2.09545 -2.09630 0.07183 -1.11745 0.97400 -3.14106 -0.00003 0.00002 -0.00005 0.00006 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 -0.00003 0.00001 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00012 0.00003 -0.00006 0.00023 0.00003 -0.00010 0.00005 -0.00003 0.00001 -0.00008 -0.00005 0.00008 -0.00004 0.00004 0.00002 0.00000 0.00004 -0.00004 -0.00004 0.00006 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00009 -0.00020 -0.00012 -0.00005 0.00017 0.00000 -0.00007 0.00007 0.00000 -0.00008 0.00005 -0.00003 -0.00005 0.00008 -0.00004 0.00011 -0.00008 -0.00002 0.00006 -0.00005 -0.00011 -0.00004 -0.00005 -0.00003 -0.00001 0.00024 0.00006 0.00010 -0.00014 -0.00006 -0.00002 0.00008 -0.00013 0.00007 0.00008 0.00007 0.00000 0.00003 0.00003 -0.00007 -0.00006 0.00005 -0.00005 0.00005 0.00002 0.00000 -0.00006 0.00048 0.00059 0.00029 0.00021 0.00027 -0.00106 -0.00133 0.00152 0.00149 0.00157 0.00027 0.00016 0.00001 -0.00010 -0.00021 0.00005 0.00005 0.00032 -0.00116 -0.00129 -0.00104 -0.00143 -0.00156 -0.00132 -0.00034 -0.00050 -0.00022 -0.00038 0.00007 -0.00007 0.00023 0.00009 -0.00021 -0.00050 -0.00037 -0.00066 0.00009 0.00039 -0.00019 0.00010 0.00012 -0.00016 0.00026 -0.00003 0.00011 -0.00006 0.00001 0.00038 0.00021 0.00028 -0.00008 0.00005 -0.00009 0.00002 0.00002 0.00005 -0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 -0.00001 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00005 0.00000 -0.00002 0.00006 -0.00004 0.00001 -0.00003 0.00002 -0.00001 0.00004 -0.00003 -0.00008 0.00006 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00006 0.00000 0.00006 0.00009 0.00004 0.00001 -0.00002 -0.00005 -0.00008 -0.00002 0.00006 0.00005 -0.00007 -0.00001 -0.00001 -0.00003 0.00001 -0.00005 0.00002 0.00001 0.00004 0.00030 0.00019 0.00000 0.00006 0.00000 -0.00011 -0.00011 0.00038 0.00036 0.00034 -0.00015 -0.00004 -0.00008 0.00002 0.00004 0.00004 -0.00003 -0.00003 -0.00037 -0.00035 -0.00036 -0.00030 -0.00029 -0.00029 0.00012 0.00003 0.00000 -0.00009 0.00006 -0.00003 0.00014 0.00005 -0.00017 -0.00010 -0.00026 -0.00019 0.00002 -0.00001 0.00002 -0.00001 -0.00007 -0.00004 0.00002 0.00005 0.00034 0.00046 0.00030 0.00028 0.00039 0.00024 -0.00020 0.00008 -0.00015 0.00026 0.00006 -0.00005 0.00003 -0.00006 0.00000 -0.00008 -0.00003 0.00008 -0.00006 0.00006 0.00001 0.00000 0.00004 -0.00004 -0.00002 0.00007 0.00003 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00019 -0.00014 0.00001 0.00013 0.00001 -0.00010 0.00009 -0.00001 -0.00004 0.00002 -0.00012 0.00000 0.00011 -0.00005 0.00010 -0.00006 -0.00002 0.00009 -0.00007 -0.00009 -0.00004 -0.00005 -0.00003 -0.00003 0.00024 0.00000 0.00009 -0.00008 0.00003 0.00003 0.00010 -0.00015 0.00002 0.00001 0.00006 0.00006 0.00008 -0.00004 -0.00008 -0.00007 0.00002 -0.00004 0.00000 0.00004 0.00001 -0.00002 0.00078 0.00078 0.00029 0.00027 0.00027 -0.00117 -0.00144 0.00189 0.00186 0.00192 0.00012 0.00012 -0.00007 -0.00008 -0.00018 0.00009 0.00002 0.00028 -0.00153 -0.00165 -0.00140 -0.00173 -0.00185 -0.00160 -0.00022 -0.00047 -0.00022 -0.00047 0.00013 -0.00010 0.00037 0.00013 -0.00038 -0.00060 -0.00063 -0.00085 0.00012 0.00038 -0.00017 0.00009 0.00005 -0.00020 0.00028 0.00003 0.00046 0.00040 0.00031 0.00066 0.00060 0.00052 3.85000 2.63000 2.78420 2.64384 2.77205 2.40733 2.69132 2.68194 2.85946 2.72707 2.69787 2.79562 2.68895 2.64093 2.06597 2.06492 2.08712 2.08873 2.07790 2.90008 2.08045 2.07551 2.08127 2.08085 2.09046 2.07793 2.09114 2.09116 2.12916 2.06309 2.06560 2.09665 2.12034 1.96358 2.19738 2.12210 2.04101 2.16322 2.06792 2.01710 2.14864 2.11705 2.13703 2.08374 2.06198 2.07810 2.11630 2.08861 1.92837 1.93401 1.93360 1.85434 1.91152 1.90014 2.15897 2.02351 2.09834 1.96121 1.83683 1.83740 1.99434 1.89280 1.93506 1.82701 1.91923 1.93546 1.94340 1.92412 1.91346 1.83132 1.94203 1.94106 1.91576 1.91488 1.91706 2.58567 -0.53859 -2.59869 1.59523 -0.52395 -3.08448 0.02698 3.12734 1.05664 -1.08670 -3.06822 0.05690 0.03694 -3.12113 3.14058 0.02853 0.03594 -3.07611 -0.92083 1.12965 -3.04247 2.18316 -2.04955 0.06152 3.01114 -0.29240 -0.11165 2.86799 0.08554 -3.08816 -2.90327 0.20622 -0.32525 2.89321 2.65207 -0.41266 3.11880 -0.00271 -0.05460 3.10707 -0.00506 3.11678 -3.11493 0.00691 2.09590 -2.09589 0.07215 -1.11679 0.97460 -3.14055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000012 0.003621 0.000959 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.528465e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 3 4 5 5 5 6 7 7 8 9 9 10 11 11 11 12 13 13 14 14 14 15 15 15 13 6 14 8 15 12 6 8 11 7 9 12 10 10 16 17 18 19 20 13 21 22 23 24 25 26 27 28 2.0374 1.3917 1.4734 1.3989 1.4669 1.2739 1.4242 1.4193 1.5132 1.4431 1.4277 1.4793 1.423 1.3975 1.0933 1.0927 1.1044 1.1053 1.0996 1.5346 1.1009 1.0983 1.1014 1.1011 1.1062 1.0996 1.1066 1.1066 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 6 8 6 6 8 2 2 5 6 6 9 3 3 5 7 7 10 8 8 9 5 5 5 18 18 19 4 4 7 1 1 1 12 12 21 2 2 2 23 23 24 3 3 3 26 26 27 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 8 11 11 5 7 7 9 12 12 5 10 10 10 16 16 9 17 17 18 19 20 19 20 20 7 13 13 12 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 121.9935 118.2177 118.3585 120.1289 121.479 112.5041 125.9065 121.5819 116.9415 123.9457 118.482 115.578 123.1076 121.2918 122.4456 119.3841 118.1461 119.0674 121.2502 119.6728 110.4923 110.8124 110.7899 106.2478 109.5239 108.8563 123.6999 115.9329 120.2311 112.3676 105.2412 105.2699 114.2759 108.4486 110.8702 104.6769 109.9606 110.8889 111.3512 110.2486 109.6372 104.9263 111.2725 111.2145 109.7629 109.7138 109.8409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 14 14 6 6 6 15 15 8 8 8 8 8 11 11 6 6 11 11 6 6 6 8 8 8 2 2 5 5 6 6 12 12 6 6 9 9 3 3 5 5 7 7 16 16 4 4 4 7 7 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 6 6 14 14 14 8 8 15 15 15 6 6 6 6 8 8 8 8 11 11 11 11 11 11 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 13 13 13 13 13 5 7 23 24 25 5 10 26 27 28 2 7 2 7 3 10 3 10 18 19 20 18 19 20 9 12 9 12 10 16 10 16 4 13 4 13 9 17 9 17 8 17 8 17 1 21 22 1 21 148.1033 -30.9036 -148.9103 91.3841 -30.0357 -176.6605 1.6283 179.0749 60.4348 -62.3734 -175.8026 3.2532 2.1207 -178.8235 179.9522 1.6296 2.0583 -176.2643 -52.6722 64.8185 -174.2407 125.1849 -117.3243 3.6165 172.5387 -16.7264 -6.3844 164.3505 4.8933 -176.9325 -166.3665 11.8077 -18.6137 165.8028 151.9882 -23.5952 178.6875 -0.177 -3.1188 178.0167 -0.2928 178.5899 -178.4886 0.3941 120.0603 -120.1089 4.1157 -64.025 55.8059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.01989999999984 AuxInfo=1/0/N:11,15,14,9,10,13,5,7,12,8,6,1,4,3,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28BrOOO1C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHH/rB:;;;;s2s5;s6;s3s5;s7;s8s9;s5;s4s7;s1s12;s2;s3;s9;s10;s11;s11;s11;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.156240 0.000000 6.518507 4.722953 0.000000 3.790852 3.405849 6.433934 0.000000 4.872655 2.291620 2.431593 4.522076 0.000000 3.855339 1.365534 3.711349 3.176388 1.432503 0.000000 3.254005 2.495605 4.192512 2.387085 2.471561 1.402707 0.000000 5.259054 3.576908 1.392806 5.077114 1.391817 2.414249 2.803914 0.000000 3.878476 3.733709 3.642679 3.400662 2.823474 2.423367 1.417208 2.405173 0.000000 4.849395 4.162835 2.377865 4.641016 2.457393 2.809204 2.441257 1.413680 1.379873 0.000000 5.905097 2.641588 2.928526 5.595067 1.490057 2.529408 3.825086 2.528876 4.312933 3.835030 0.000000 2.853572 3.117483 5.666698 1.210327 3.864958 2.562221 1.481349 4.281625 2.460465 3.751546 5.090843 0.000000 1.944513 4.225282 6.470442 2.362760 4.876958 3.679790 2.547719 5.119468 3.083509 4.389120 6.140327 1.521959 0.000000 3.954548 1.447475 6.084887 2.816589 3.669049 2.452235 2.999556 4.851306 4.408397 5.172390 4.067616 2.890487 3.896194 0.000000 6.761253 5.305666 1.450303 7.375583 3.147167 4.450213 5.035611 2.392120 4.555849 3.343507 3.295476 6.492985 7.098982 6.697130 0.000000 4.002400 4.645202 4.514480 3.519645 3.915021 3.409591 2.167710 3.397651 1.091587 2.139435 5.404324 2.626045 2.879531 5.101180 5.407826 0.000000 5.599106 5.247489 2.567047 5.511435 3.425652 3.896341 3.438164 2.161686 2.164032 1.087555 4.689481 4.624232 5.096540 6.250841 3.449811 2.495292 0.000000 5.770141 2.900484 3.473989 6.085152 2.149739 3.001195 4.294300 3.131494 4.839425 4.397801 1.098804 5.488176 6.350297 4.246649 3.395414 5.914585 5.235970 0.000000 6.214808 2.362990 3.862315 5.413310 2.148384 2.704262 4.067264 3.357491 4.800188 4.542173 1.102653 5.138002 6.330371 3.632670 4.368861 5.867274 5.462827 1.765579 0.000000 6.854642 3.689548 2.541889 6.444285 2.153454 3.424022 4.596262 2.682668 4.830314 4.078515 1.099708 5.945546 7.015385 5.107798 2.892249 5.900941 4.747388 1.785859 1.773754 0.000000 2.518077 4.968052 6.378506 3.077206 5.167796 4.167296 2.871020 5.110058 2.866976 4.127280 6.549262 2.187636 1.104876 4.849424 7.017840 2.318533 4.628046 6.805779 6.870806 7.316798 0.000000 2.520761 4.906062 7.536345 2.509621 5.849683 4.562102 3.490674 6.172118 4.099743 5.441654 7.052130 2.178174 1.107850 4.271930 8.192728 3.792024 6.129647 7.258955 7.128863 7.963235 1.784255 0.000000 4.750683 1.980983 6.679558 3.823441 4.255331 3.265074 4.034178 5.557773 5.422005 6.065344 4.285028 3.983129 4.915984 1.098022 7.188767 6.167998 7.152525 4.331040 3.670031 5.312891 5.900651 5.216961 0.000000 4.455695 2.099536 6.371615 2.187066 4.051309 2.783492 3.043837 5.116828 4.409846 5.284812 4.577223 2.685929 3.898529 1.098626 7.181253 4.987800 6.327944 4.971623 4.056396 5.522885 4.813174 4.142395 1.809573 0.000000 3.017963 2.097970 6.428143 2.756952 4.084161 2.786780 2.997447 5.132130 4.370694 5.271882 4.658645 2.610695 3.213786 1.093364 6.927912 4.933398 6.316821 4.682373 4.423270 5.733452 4.241118 3.527564 1.804560 1.820655 0.000000 7.852834 6.225600 1.991759 8.313138 4.036752 5.403134 6.005564 3.250251 5.455678 4.159222 3.986286 7.477685 8.132429 7.644723 1.096867 6.265517 4.085366 4.137222 4.991618 3.315595 8.011572 9.225748 8.092289 8.086274 7.945636 0.000000 6.557624 4.829590 2.106572 7.317411 2.925179 4.219811 5.044745 2.674095 4.862401 3.840993 2.696902 6.466883 7.098947 6.232375 1.092885 5.811890 4.197800 2.520513 3.774115 2.404963 7.175443 8.164541 6.589537 6.837344 6.481126 1.807810 0.000000 6.401824 5.675840 2.087311 7.448013 3.610989 4.714567 5.061435 2.702340 4.418826 3.251705 4.046455 6.449292 6.830350 6.980435 1.093979 5.132646 3.190993 4.032099 5.139567 3.846423 6.632404 7.936840 7.558636 7.492560 7.047443 1.808054 1.806880 0.000000 0.6994655 0.2815820 0.2583131 -9.96113 -9.95747 -9.94210 -9.94184 -9.92093 -9.91664 -9.91480 -9.90208 -9.88620 -1.00603 -0.99148 -0.96730 -0.79656 -0.78070 -0.72409 -0.70385 -0.66393 -0.65167 -0.64072 -0.61414 -0.55871 -0.54616 -0.51005 -0.48085 -0.46625 -0.45429 -0.43765 -0.42395 -0.41418 -0.41315 -0.40778 -0.40392 -0.39061 -0.37990 -0.37822 -0.37045 -0.35921 -0.35050 -0.33659 -0.32986 -0.32707 -0.30164 -0.28246 -0.27853 -0.26528 -0.25528 -0.23067 -0.22294 -0.21142 -0.19723 -0.09617 -0.04307 -0.03411 -0.02380 0.02787 0.03636 0.05081 0.05511 0.06449 0.08700 0.09268 0.10237 0.10897 0.12209 0.13279 0.13772 0.14450 0.14892 0.16112 0.16280 0.16933 0.17343 0.17833 0.18455 0.18876 0.20220 0.21108 0.21277 0.22178 0.23823 0.24337 0.25221 0.25823 0.26622 0.27773 0.28683 0.29365 0.29490 0.31268 0.31499 0.32458 0.33153 0.34994 0.35867 0.36678 0.37122 0.37652 0.38642 0.38992 0.40669 0.41330 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132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79991 -18.77819 -18.77525 -10.01079 -9.97566 -9.96113 -9.95747 -9.94210 -9.94184 -9.92093 -9.91664 -9.91480 -9.90208 -9.88620 -1.00603 -0.99148 -0.96730 -0.79656 -0.78070 -0.72409 -0.70385 -0.66393 -0.65167 -0.64072 -0.61414 -0.55871 -0.54616 -0.51005 -0.48085 -0.46625 -0.45429 -0.43765 -0.42395 -0.41418 -0.41315 -0.40778 -0.40392 -0.39061 -0.37990 -0.37822 -0.37045 -0.35921 -0.35050 -0.33659 -0.32986 -0.32707 -0.30164 -0.28246 -0.27853 -0.26528 -0.25528 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.01989999999984 AuxInfo=1/0/N:11,15,14,9,10,13,5,7,12,8,6,1,4,3,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28BrOOO1C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHH/rB:;;;;s2s5;s6;s3s5;s7;s8s9;s5;s4s7;s1s12;s2;s3;s9;s10;s11;s11;s11;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.316728 0.000000 7.093931 4.722651 0.000000 3.904508 3.020244 6.454409 0.000000 5.749901 2.341428 2.384458 4.380587 0.000000 4.711771 1.391692 3.689710 3.017261 1.424169 0.000000 3.522205 2.524917 4.252217 2.429533 2.502739 1.443147 0.000000 5.796478 3.652097 1.398925 5.104181 1.419252 2.441859 2.855030 0.000000 3.636911 3.765814 3.733780 3.642259 2.839854 2.447020 1.427670 2.431055 0.000000 4.862406 4.217862 2.481211 4.823015 2.477293 2.835260 2.476288 1.422960 1.397488 0.000000 7.070032 2.716887 2.813895 5.381494 1.513165 2.545843 3.883570 2.558671 4.352486 3.868999 0.000000 2.980929 3.105918 5.706276 1.273933 3.864726 2.579805 1.479337 4.312716 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5.018933 4.182216 1.818935 0.000000 4.020617 2.134707 6.045422 2.957598 3.848662 2.671367 2.908240 4.844529 4.130790 4.959901 4.469914 2.915123 3.947555 1.106217 7.194419 4.729721 5.960298 4.035915 4.803857 5.451586 4.870006 4.343962 1.811081 1.804134 0.000000 8.637589 6.764524 2.047373 8.396095 4.430357 5.719868 6.131970 3.329110 5.334300 3.942998 4.646133 7.564667 8.313671 8.043821 1.099590 5.996792 3.649181 5.402505 5.300559 3.847684 8.023973 9.357252 8.509174 8.736689 8.008996 0.000000 7.167836 6.308047 2.134022 7.602793 4.084012 5.108443 5.201356 2.779980 4.193431 2.858057 4.770010 6.593516 7.115039 7.391360 1.106578 4.697902 2.360095 5.380609 5.612770 4.274308 6.805936 8.200945 7.974746 8.085216 7.132460 1.804569 0.000000 7.623673 6.388815 2.133316 7.400822 4.124686 5.149876 5.201811 2.792658 4.193976 2.862496 4.841517 6.507432 7.089831 7.632300 1.106594 4.684868 2.347287 5.729635 5.385178 4.382477 6.636388 8.114552 8.299351 8.149838 7.571264 1.804038 1.811161 0.000000 0.6603869 0.2560491 0.2040532 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6670 NPrTT= 33492 LenC2= 6228 LenP2D= 20888. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 3.56D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -664.871915344459 -664.864008318390 0.007907026069 -665.027945974046 -0.163937655656 -665.100997734078 -0.073051760032 -665.126063312860 -0.025065578782 -665.127577526218 -0.001514213358 -665.127715652178 -0.000138125960 -665.127775510355 -0.000059858177 -665.127777233352 -0.000001722997 -665.127777538456 -0.000000305104 -665.127777576697 -0.000000038240 -665.127777580413 -0.000000003716 -665.127777580946 -0.000000000533 -665.127777581054 -0.000000000108 -665.127777581024 0.000000000030 -665.127777581 15 6.539997885386e+02 -3.518102547555e+03 1.213941059793e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=127020885. IVT= 114717 IEndB= 114717 NGot= 939524096 MDV= 815322999 LenX= 815322999 LenY= 815291229 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.92994172e-01 -2.54108325e-01 -7.13730387e-01 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 35 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003744967 0.003482401 -0.024615820 -0.003084614 0.010179297 -0.002632606 0.005032628 0.001485073 0.010179922 -0.041618290 0.039600989 0.054875416 -0.009223203 -0.003009850 0.001492094 0.024141448 -0.001537792 0.001691417 -0.000417726 -0.004449051 0.000947906 -0.003601397 -0.011446808 0.007520380 -0.011252034 -0.005237056 -0.003472806 0.007650024 -0.001180518 0.000202388 0.007084893 0.010762573 0.004507004 0.027615523 -0.036346186 -0.042036313 -0.017065109 -0.016352839 0.016339835 0.003663568 0.016707269 0.002006540 0.010514785 -0.002256395 0.007975964 -0.001926921 -0.002554942 0.000627241 0.001940404 -0.003045122 0.001509514 0.000501061 0.002727838 -0.004890648 -0.001356444 -0.000295276 -0.001282805 0.002327205 -0.003006623 -0.000295453 0.002987219 0.001008670 -0.002307781 0.004837874 0.002685984 -0.000010744 -0.007504179 0.002545886 -0.001369947 -0.004458810 0.000727328 -0.000129141 -0.006498454 -0.001800326 -0.003651790 0.005395800 -0.000062763 -0.007934168 0.000874751 0.005556630 -0.007111251 -0.000304972 -0.004888393 -0.008134348 0.054875416 0.012999655 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -665.155375093948 -665.155423728372 -0.000048634424 -665.155423043339 0.000000685033 -665.155423838434 -0.000000795095 -665.155423844467 -0.000000006034 -665.155423857138 -0.000000012671 -665.155423857430 -0.000000000292 -665.155423857436 -0.000000000006 -665.155423857415 0.000000000021 -665.155423857 9 6.531278439385e+02 -3.474036701398e+03 1.192493560809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=127020885. IVT= 114717 IEndB= 114717 NGot= 939524096 MDV= 815322999 LenX= 815322999 LenY= 815291229 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807989 -18.794730 -18.760904 -10.000773 -9.980574 -9.980144 -9.963111 -9.960242 -9.940107 -9.927596 -9.925880 -9.921207 -9.916656 -9.883192 -0.984113 -0.971838 -0.952941 -0.791810 -0.757576 -0.721756 -0.700781 -0.666944 -0.647733 -0.639236 -0.614197 -0.566255 -0.541849 -0.504143 -0.490372 -0.460209 -0.447372 -0.444159 -0.426805 -0.408546 -0.407124 -0.397008 -0.392784 -0.382489 -0.379211 -0.371475 -0.367893 -0.348910 -0.343541 -0.334044 -0.325448 -0.322344 -0.303393 -0.290415 -0.278887 -0.261382 -0.253848 -0.247361 -0.212372 -0.206755 -0.201898 -0.105205 -0.057392 -0.041267 -0.004222 0.024360 0.035766 0.039972 0.049970 0.057621 0.080359 0.093588 0.097809 0.114163 0.122307 0.126757 0.133896 0.144709 0.149105 0.154376 0.157702 0.165340 0.180330 0.182576 0.183259 0.187425 0.197259 0.212453 0.215569 0.222363 0.229237 0.232169 0.248619 0.262698 0.264489 0.269362 0.275062 0.286475 0.291912 0.299791 0.305534 0.313900 0.319545 0.346498 0.348721 0.353424 0.365006 0.371520 0.377376 0.382317 0.389523 0.396546 0.413000 0.424063 0.432135 0.441633 0.448485 0.458051 0.460903 0.479025 0.491540 0.493803 0.512063 0.534396 0.555035 0.573216 0.597259 0.610830 0.623563 0.639208 0.676512 0.706138 0.720291 0.777148 0.792508 0.799841 0.815934 0.828404 0.840053 0.871552 0.890719 0.904085 0.922284 0.933665 0.949999 0.964998 1.019890 1.037884 1.042870 1.052841 1.059576 1.081440 1.084330 1.101912 1.126808 1.137522 1.146141 1.165766 1.180804 1.209853 1.233743 1.267828 1.315806 1.341050 1.420701 1.665912 1.743376 1.793583 6.351427 22.277283 22.500216 22.500797 22.526442 22.557466 22.572759 22.600671 22.643022 22.684297 22.728408 22.787868 41.535588 41.542067 41.561996 29.116278 29.116409 29.116945 15.956436 15.955896 15.955937 15.958224 15.956372 15.958071 15.953487 15.954114 15.953830 15.953725 15.955881 2.538500 2.521198 2.632526 1.586732 0.872599 1.520282 1.722659 1.523036 1.492351 1.539714 1.530428 1.650329 1.579538 1.521274 1.653423 1.390270 1.351897 1.522730 1.170415 1.226502 1.330726 1.261073 1.526926 1.333603 1.306610 1.346699 1.016551 1.750629 1.473848 1.177889 1.346748 1.462479 1.705602 2.092480 1.745932 1.915704 0.839543 0.780334 2.105742 1.914714 1.722084 1.855081 1.458541 1.590298 1.680240 1.880875 0.608856 0.625947 1.578548 0.631072 1.157051 1.407487 1.612053 1.320943 1.253702 1.310242 1.303311 1.365443 1.387093 1.480746 1.195039 1.346036 1.356853 1.071215 1.686597 1.652176 1.142172 1.443979 1.801765 1.300536 1.379035 1.141784 1.623853 1.300004 1.515701 1.443919 1.296663 1.903427 1.553828 1.847315 1.514523 1.699693 1.874493 1.694353 1.476702 2.177682 1.777311 2.130857 2.075857 1.608305 1.950084 1.793336 1.734992 2.177784 1.648152 1.784568 2.047363 2.413081 1.466014 1.789523 1.452727 1.855196 1.565803 2.501180 1.691141 2.588433 2.351273 2.737678 2.413586 2.201671 2.183291 2.428368 2.427780 2.550453 2.578816 2.650277 2.657070 2.690826 2.785182 2.820975 2.805125 2.776916 3.010512 2.826582 2.875992 2.858221 2.943427 2.536129 2.700764 2.780373 2.617279 2.680957 2.689614 2.691980 2.654836 2.677200 2.964874 2.916446 2.839236 2.814193 2.802276 2.986286 2.805339 2.915788 2.918853 5.186046 5.382980 5.409849 3.071936 57.407489 57.407383 57.394620 57.394016 57.404004 57.392968 57.401008 57.395304 57.393692 57.398895 57.383713 105.843718 105.843334 105.841097 6.531278439385D+02 PT6606.400S 2018-04-11T00:34:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br O O O C C C C C C C C C C C H H H H H H H H H H H H H 0.042703 -0.247258 -0.282660 -0.160820 0.178742 0.090373 0.264563 0.189379 -0.318016 -0.418428 -0.822076 0.103132 -0.794814 -0.546710 -0.529286 0.224410 0.258141 0.235297 0.256688 0.244706 0.297402 0.312787 0.232063 0.267307 0.232987 0.234266 0.233151 0.221971 0.00000 -9.98014 -9.96311 -9.96024 -9.94011 -9.92760 -9.92588 -9.92121 -9.91666 -9.88319 -0.98411 -0.97184 -0.95294 -0.79181 -0.75758 -0.72176 -0.70078 -0.66694 -0.64773 -0.63924 -0.61420 -0.56626 -0.54185 -0.50414 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-0.14032 -0.29616 -0.32963 -0.03874 0.01479 -0.19489 -0.09456 0.10617 0.07653 -0.08264 0.05938 0.01350 -0.03266 -0.25440 -0.13947 0.05169 -0.15192 0.08447 -0.07410 -0.04162 0.02596 -0.18940 0.17588 0.18520 0.02531 -0.10107 0.12492 -0.09022 0.10051 0.03337 -0.05481 0.19730 -0.02068 -0.01797 0.13828 0.06904 -0.17076 0.03829 0.20675 0.29791 -0.05326 -0.02182 -0.04154 0.00001 -0.23716 0.52027 -0.04182 -0.26602 0.88039 -0.63777 -0.84043 0.87919 0.02686 0.35835 0.04370 0.05341 0.16504 0.26300 0.37767 -1.85933 0.40741 -0.69133 0.22033 -0.18776 -0.03569 0.15156 0.48692 0.04008 -0.05495 -0.37087 -0.22869 0.25209 0.15703 -0.16978 -0.03668 0.02856 -0.21040 -0.02993 0.25859 0.34290 -0.01975 0.00078 -0.08619 -0.15634 0.01883 0.00865 0.01259 0.01566 0.01164 -0.00541 -0.02695 0.00678 0.03031 0.03177 -0.02450 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.21469 0.76948 1.36185 1.36253 0.92005 0.55781 0.56299 0.18283 0.02632 0.02910 0.02425 1.13228 0.85943 0.94090 0.89760 1.11735 1.08106 1.24045 0.26508 0.28256 0.44238 1.13232 0.85936 0.94515 0.89912 1.01527 1.13131 1.28416 0.22078 0.31540 0.45967 1.13255 0.85913 0.97535 0.88060 1.25698 1.10446 0.99845 0.39127 0.32534 0.31019 1.17432 0.81390 0.74877 0.42766 0.89830 0.89897 0.80661 -0.08540 -0.07310 0.23010 1.17447 0.81375 0.77047 0.37510 0.92571 0.79573 0.79566 0.01100 0.03659 0.18322 1.17427 0.81394 0.74352 0.44109 0.88915 0.89474 0.84903 -0.04747 -0.19206 0.21004 1.17448 0.81383 0.77522 0.35759 0.75837 0.95537 0.80914 -0.01015 -0.03451 0.18467 1.17438 0.81393 0.75216 0.57973 0.92998 0.92096 0.75732 0.05863 0.09415 0.22966 1.17427 0.81409 0.74285 0.53510 0.91792 0.91144 0.82248 0.08453 0.13970 0.27694 1.17417 0.81432 0.72234 0.72343 0.92810 0.88077 0.92867 0.21594 0.16650 0.23002 1.17462 0.81383 0.78716 0.34945 0.89245 0.81752 0.75504 0.04506 0.06366 0.12093 1.17448 0.81399 0.72758 0.87653 0.95561 0.94161 0.69433 0.28523 0.21932 0.12178 1.17437 0.81429 0.74997 0.70082 0.76027 0.93760 0.93131 0.09681 0.18704 0.17677 1.17435 0.81430 0.74897 0.68912 0.90207 0.78219 0.95027 0.19067 0.10401 0.17789 0.51783 0.24089 0.51515 0.23969 0.50615 0.25872 0.50622 0.25144 0.50835 0.23945 0.50905 0.20556 0.50535 0.17617 0.51403 0.25633 0.50563 0.21283 0.51168 0.26245 0.51259 0.23856 0.51139 0.26245 0.51157 0.26281 Mulliken charges: 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 Br O O O C C C C C C C C C C C H H H H H H H H H H H H H -0.011898 -0.259078 -0.262559 -0.234312 0.159875 0.118309 0.223771 0.215980 -0.310904 -0.419316 -0.784250 0.180289 -0.810464 -0.529250 -0.533857 0.241272 0.245157 0.235137 0.242334 0.252204 0.285390 0.318482 0.229642 0.281541 0.225869 0.248844 0.226167 0.225625 0.00000 1.23459294e+00 -8.90212818e-01 -4.29259651e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1380 -2.2627 -1.0911 4.0196 -92.3903 -87.1084 -104.3535 -8.1629 -3.6808 -3.8877 2.2271 7.5090 -9.7361 -8.1629 -3.6808 -3.8877 114.4706 28.7763 132.4677 18.0964 -22.5605 38.5472 29.4357 12.8731 39.8807 22.9156 -3444.5783 -1406.6490 -679.1503 -266.0479 -295.4658 -180.8510 -254.3271 -183.0380 -231.4845 -777.6943 -768.4497 -376.4004 -91.4809 -88.6627 -58.2063 0 -665.1554239 7.604E-9 2.471E-5 1.6557852,5.5827689,-7.2385541,-6.0689285,-2.7366123,-2.8903733 C01 [X(C11H13Br1O3)] 1.2345929 -0.8902128 -0.4292597 @ 0.000006503 -0.000002500 0.000020126 -0.000053829 0.000033855 -0.000011892 0.000061838 0.000044649 -0.000015765 -0.000003589 0.000006954 -0.000001732 0.000050242 0.000016057 0.000017992 0.000005625 -0.000053814 -0.000016482 0.000012212 0.000022861 -0.000020706 -0.000118647 -0.000033354 0.000027313 -0.000022220 0.000008461 -0.000009493 0.000041999 0.000023715 -0.000016241 0.000013454 0.000001147 0.000008931 0.000002868 -0.000010372 0.000038465 -0.000023948 0.000013186 -0.000066628 0.000059540 -0.000031770 0.000025647 0.000004985 -0.000023584 0.000000274 0.000004642 -0.000005213 -0.000002361 -0.000002905 -0.000008456 0.000005618 -0.000007250 0.000000327 0.000005106 -0.000010908 -0.000000750 0.000001236 -0.000006982 -0.000006048 0.000002278 0.000008860 -0.000007555 0.000004504 0.000003455 -0.000001921 -0.000004783 -0.000005736 0.000004086 -0.000001852 -0.000010560 0.000000751 0.000000600 -0.000006520 0.000003960 0.000000236 0.000003696 -0.000000066 0.000010229 0.000000629 0.000005605 0.000000705 -0.000007455 -0.000000211 -0.000001324 260.01989999999984 AuxInfo=1/0/N:11,15,14,9,10,13,5,7,12,8,6,1,4,3,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28BrOOO1C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHH/rB:;;;;s2s5;s6;s3s5;s7;s8s9;s5;s4s7;s1s12;s2;s3;s9;s10;s11;s11;s11;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000291583 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H13BrO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.01989999999984 0 1 AuxInfo=1/0/N:11,15,14,9,10,13,5,7,12,8,6,1,4,3,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28BrOOO1C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHH/rB:;;;;s2s5;s6;s3s5;s7;s8s9;s5;s4s7;s1s12;s2;s3;s9;s10;s11;s11;s11;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23925.inp" -scrdir="/scratch/" chk=000291583-Freq.chk nprocshared=4 mem=7GB #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 000291583 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 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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| 0.000132 0.000050 0.046060 0.011940 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.964317e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 963.2599022334 177 407 177 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.01989999999984 AuxInfo=1/0/N:11,15,14,9,10,13,5,7,12,8,6,1,4,3,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28BrOOO1C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHH/rB:;;;;s2s5;s6;s3s5;s7;s8s9;s5;s4s7;s1s12;s2;s3;s9;s10;s11;s11;s11;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.316728 0.000000 7.093931 4.722651 0.000000 3.904508 3.020243 6.454409 0.000000 5.749901 2.341428 2.384459 4.380586 0.000000 4.711771 1.391692 3.689711 3.017260 1.424169 0.000000 3.522205 2.524917 4.252217 2.429532 2.502739 1.443147 0.000000 5.796478 3.652097 1.398925 5.104180 1.419252 2.441860 2.855030 0.000000 3.636911 3.765815 3.733780 3.642260 2.839854 2.447021 1.427671 2.431056 0.000000 4.862406 4.217862 2.481211 4.823015 2.477293 2.835260 2.476289 1.422961 1.397487 0.000000 7.070032 2.716888 2.813895 5.381494 1.513164 2.545844 3.883570 2.558670 4.352485 3.868999 0.000000 2.980929 3.105918 5.706277 1.273932 3.864726 2.579805 1.479337 4.312717 2.498208 3.791202 5.113234 0.000000 2.037439 4.583747 6.637344 2.384930 5.115469 3.952167 2.613343 5.262456 2.980733 4.375846 6.474925 1.534622 0.000000 4.877108 1.473412 6.017907 2.786614 3.669999 2.506111 3.087680 4.869608 4.447411 5.189759 4.068232 3.100945 4.389887 0.000000 7.583704 6.058895 1.466874 7.455804 3.732501 4.900125 5.152617 2.459516 4.268585 2.871716 4.277004 6.564221 7.246891 7.288271 0.000000 3.160763 4.682829 4.616895 3.928920 3.932959 3.444395 2.182913 3.414196 1.093256 2.142332 5.445546 2.701823 2.576632 5.163290 4.900361 0.000000 5.320799 5.309457 2.764178 5.742437 3.470527 3.927791 3.457403 2.198203 2.158447 1.092707 4.753530 4.646172 4.970233 6.255449 2.555262 2.454193 0.000000 7.061616 2.580838 3.634856 5.522299 2.163231 2.806881 4.194076 3.309512 4.832659 4.509542 1.104440 5.319667 6.683806 3.668286 5.053715 5.904835 5.427696 0.000000 7.596327 2.779262 3.534329 5.331805 2.167938 2.893113 4.245517 3.269142 4.872146 4.513083 1.105327 5.293927 6.746729 4.165954 4.977087 5.948628 5.420799 1.767670 0.000000 7.791656 3.800339 2.325452 6.372250 2.163311 3.456773 4.664372 2.651785 4.854916 4.069376 1.099591 5.997589 7.277300 5.132160 3.699347 5.924242 4.765700 1.800171 1.793454 0.000000 2.557827 5.226848 6.517058 3.153878 5.333201 4.369165 2.943343 5.211595 2.824682 4.128849 6.779071 2.226270 1.100913 5.271152 6.936882 2.115308 4.524707 7.135811 7.063417 7.473572 0.000000 2.556592 5.119533 7.640036 2.442771 5.982708 4.720781 3.504816 6.255245 4.039721 5.432710 7.261446 2.151311 1.098319 4.707235 8.298289 3.643221 6.040301 7.422026 7.427494 8.131908 1.811033 0.000000 5.805998 2.050908 6.515305 3.810314 4.214029 3.298660 4.104865 5.512831 5.417670 6.019456 4.240082 4.202025 5.466446 1.101353 7.853334 6.187232 7.088103 3.606384 4.286070 5.274022 6.365751 5.737992 0.000000 4.890798 2.119226 6.695014 2.131425 4.331736 3.035476 3.314369 5.476819 4.736356 5.652112 4.828053 2.861624 4.094814 1.101125 7.934555 5.322326 6.704638 4.574389 4.748878 5.917045 5.018933 4.182216 1.818935 0.000000 4.020617 2.134707 6.045422 2.957598 3.848661 2.671366 2.908240 4.844529 4.130790 4.959901 4.469914 2.915123 3.947555 1.106217 7.194418 4.729721 5.960297 4.035914 4.803857 5.451585 4.870005 4.343961 1.811080 1.804134 0.000000 8.637589 6.764524 2.047373 8.396095 4.430357 5.719868 6.131970 3.329110 5.334299 3.942997 4.646133 7.564667 8.313671 8.043821 1.099590 5.996792 3.649182 5.402506 5.300559 3.847684 8.023973 9.357251 8.509174 8.736689 8.008996 0.000000 7.167835 6.308046 2.134022 7.602793 4.084012 5.108443 5.201356 2.779980 4.193430 2.858057 4.770010 6.593517 7.115038 7.391360 1.106578 4.697902 2.360095 5.380609 5.612769 4.274308 6.805936 8.200944 7.974746 8.085216 7.132459 1.804569 0.000000 7.623672 6.388814 2.133315 7.400822 4.124686 5.149876 5.201811 2.792658 4.193975 2.862495 4.841516 6.507433 7.089831 7.632300 1.106594 4.684868 2.347288 5.729635 5.385177 4.382476 6.636388 8.114552 8.299351 8.149838 7.571263 1.804038 1.811161 0.000000 C11H13BrO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.01989999999984 AuxInfo=1/0/N:11,15,14,9,10,13,5,7,12,8,6,1,4,3,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28BrOOO1C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHH/rB:;;;;s2s5;s6;s3s5;s7;s8s9;s5;s4s7;s1s12;s2;s3;s9;s10;s11;s11;s11;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6603870 0.2560492 0.2040533 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= 6670 NPrTT= 33492 LenC2= 6228 LenP2D= 20888. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 3.56D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -664.906085624800 -664.678194024032 0.227891600768 -664.947693126824 -0.269499102792 -665.110573261606 -0.162880134782 -665.144126288104 -0.033553026498 -665.153856575407 -0.009730287302 -665.155214882767 -0.001358307361 -665.155380260013 -0.000165377245 -665.155394457823 -0.000014197810 -665.155395867136 -0.000001409313 -665.155395995146 -0.000000128010 -665.155396022533 -0.000000027387 -665.155396024346 -0.000000001813 -665.155396024622 -0.000000000276 -665.155396024603 0.000000000019 -665.155396024615 -0.000000000012 -665.155396025 16 6.531280267022e+02 -3.474037084327e+03 1.192493759366e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=127021177. IVT= 115009 IEndB= 115009 NGot= 939524096 MDV= 815322707 LenX= 815322707 LenY= 815290937 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523635 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=126914639. 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.71D-15 1.15D-09 XBig12= 5.16D+02 1.56D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.71D-15 1.15D-09 XBig12= 1.70D+02 2.24D+00. 84 vectors produced by pass 2 Test12= 7.71D-15 1.15D-09 XBig12= 6.02D-01 7.77D-02. 84 vectors produced by pass 3 Test12= 7.71D-15 1.15D-09 XBig12= 2.27D-04 1.29D-03. 58 vectors produced by pass 4 Test12= 7.71D-15 1.15D-09 XBig12= 2.81D-08 1.39D-05. 5 vectors produced by pass 5 Test12= 7.71D-15 1.15D-09 XBig12= 3.39D-12 1.75D-07. 3 vectors produced by pass 6 Test12= 7.71D-15 1.15D-09 XBig12= 8.06D-16 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 4.20D-15 Solved reduced A of dimension 402 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.545 -17.048 165.384 -8.309 -0.220 101.375 364.544 -54.275 344.280 -34.363 19.473 184.708 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1554.700S 2018-04-11T00:41:14.000+02:00 -18.80798 -18.79473 -18.76090 -10.00077 -9.98058 -9.98014 -9.96311 -9.96024 -9.94011 -9.92758 -9.92587 -9.92121 -9.91666 -9.88319 -0.98411 -0.97184 -0.95294 -0.79181 -0.75757 -0.72175 -0.70078 -0.66694 -0.64773 -0.63923 -0.61420 -0.56625 -0.54185 -0.50414 -0.49037 -0.46020 -0.44737 -0.44416 -0.42680 -0.40854 -0.40712 -0.39700 -0.39278 -0.38249 -0.37921 -0.37148 -0.36789 -0.34891 -0.34354 -0.33404 -0.32545 -0.32234 -0.30339 -0.29041 -0.27888 -0.26138 -0.25384 -0.24736 -0.21237 -0.20675 -0.20190 -0.10521 -0.05739 -0.04127 -0.00421 0.02436 0.03573 0.04008 0.05000 0.05761 0.08036 0.09358 0.09782 0.11417 0.12231 0.12676 0.13389 0.14471 0.14912 0.15438 0.15770 0.16534 0.18035 0.18262 0.18325 0.18743 0.19726 0.21246 0.21557 0.22237 0.22925 0.23218 0.24863 0.26268 0.26446 0.26938 0.27509 0.28646 0.29192 0.29980 0.30555 0.31391 0.31956 0.34648 0.34873 0.35341 0.36499 0.37152 0.37737 0.38228 0.38949 0.39654 0.41296 0.42405 0.43211 0.44161 0.44850 0.45801 0.46088 0.47900 0.49156 0.49386 0.51208 0.53439 0.55510 0.57322 0.59725 0.61084 0.62358 0.63920 0.67653 0.70616 0.72029 0.77715 0.79251 0.79983 0.81591 0.82838 0.84005 0.87156 0.89073 0.90409 0.92230 0.93369 0.94999 0.96500 1.01991 1.03788 1.04285 1.05285 1.05954 1.08143 1.08432 1.10190 1.12678 1.13750 1.14616 1.16576 1.18081 1.20984 1.23369 1.26780 1.31581 1.34104 1.42068 1.66593 1.74336 1.79358 6.35141 22.27729 22.50022 22.50080 22.52644 22.55747 22.57276 22.60067 22.64302 22.68430 22.72841 22.78787 41.53559 41.54207 41.56200 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br O O O C C C C C C C C C C C H H H H H H H H H H H H H -0.011871 -0.259064 -0.262522 -0.234312 0.159756 0.118106 0.224280 0.215974 -0.311029 -0.419341 -0.784182 0.180138 -0.810426 -0.529110 -0.533902 0.241275 0.245152 0.235126 0.242340 0.252174 0.285367 0.318484 0.229600 0.281522 0.225805 0.248857 0.226167 0.225635 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br O O O C C C C C C C C C C C -0.011871 -0.259064 -0.262522 -0.234312 0.159756 0.118106 0.224280 0.215974 -0.069754 -0.174189 -0.054542 0.180138 -0.206575 0.207818 0.166757 0.00000 9.09180176e-01 -1.28558497e+00 -1.47686030e-01 2.01545302e+02 -1.70478114e+01 1.65383813e+02 -8.30866779e+00 -2.19952995e-01 1.01375361e+02 -9.4971 -7.5290 0.0007 0.0010 0.0010 6.2203 26.9325 40.0994 67.8597 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.8722 40.0497 67.8561 86.9720 100.8966 109.0392 139.3698 157.8066 176.7558 179.5899 221.6435 237.8857 266.0701 285.0636 305.8889 321.2871 345.0783 367.6436 431.7209 464.2067 480.6316 509.2875 557.1184 612.2714 629.3188 633.7171 693.8785 695.0861 774.0157 793.1300 815.8005 876.8546 903.2435 926.2718 973.8380 991.7397 1044.0160 1069.9084 1107.5227 1110.3051 1112.0070 1130.9791 1148.4602 1152.3829 1202.1561 1221.0683 1227.7939 1256.3972 1285.7950 1381.5192 1397.8351 1402.0133 1430.7644 1438.0871 1442.6564 1451.6991 1457.8026 1468.8319 1469.8782 1472.1280 1474.7011 1483.8617 1540.8386 1569.3564 1607.6399 2967.9849 2980.9717 2995.6300 3059.8913 3060.0059 3068.5534 3091.2827 3119.9400 3127.2965 3129.5094 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