Gaussian 09 GINC-KIMIK2069 CBGUSER 000038385 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 463.7443999999998 0 1 AuxInfo=1/0/N:14,10,16,8,12,7,5,6,15,13,11,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;s5;s1s6;s6;s2s7;s8;s3s9;s10;s4s11s12;s13s14;s7;s8;s10;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18177.inp" -scrdir="/scratch/" chk=000038385.chk nprocshared=4 mem=3GB #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 000038385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 79 79 79 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 12.0000000 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 12 12 13 14 14 16 9 11 13 15 6 7 8 9 10 11 17 12 18 13 14 19 15 15 20 16 16 21 22 1.915 1.9011 1.903 1.9008 1.4469 1.3949 1.3949 1.3974 1.3971 1.3948 1.0887 1.3948 1.0875 1.3949 1.3948 1.088 1.3948 1.3948 1.0872 1.3949 1.3949 1.0861 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 9 5 5 11 5 5 12 1 1 6 6 6 14 2 2 7 8 8 15 3 3 9 10 10 16 4 4 11 13 13 14 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 8 9 10 10 11 17 17 12 18 18 6 13 13 14 19 19 7 15 15 15 20 20 9 16 16 16 21 21 11 12 12 14 22 22 120.0603 119.9455 119.9942 122.7698 117.5608 119.6694 120.0019 119.7388 120.2593 119.9997 120.9357 119.0646 119.1494 120.6935 120.1565 120.1708 121.0548 118.7744 117.0749 122.9231 120.002 119.9998 118.7993 121.2009 123.5323 116.4623 120.0054 120.0032 119.9975 119.9993 122.9625 117.035 120.0025 119.9948 121.2695 118.7357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D51 D52 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 9 9 5 5 17 17 5 5 18 18 1 1 6 6 6 6 19 19 2 2 7 7 8 8 20 20 3 3 9 9 10 10 21 21 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 9 10 9 10 11 17 11 17 12 18 12 18 1 13 1 13 14 19 14 19 2 15 2 15 15 20 15 20 3 16 3 16 16 21 16 21 4 12 4 12 4 11 4 11 14 22 14 22 13 22 13 22 -90.0183 89.947 90.0319 -90.0028 -179.9514 0.058 -0.0017 -179.9923 179.946 -0.0525 -0.0037 179.9978 -0.3101 179.9685 179.7253 0.0039 -179.9697 0.0164 -0.0033 179.9828 -179.9421 0.0013 0.0484 179.9918 0.0096 179.9816 -179.9919 -0.0198 0.2257 -179.7168 179.9427 0.0002 -0.0014 -179.9977 -179.9878 0.0159 -0.0194 179.9445 -179.9594 0.0045 179.956 -0.01 -0.0153 -179.9813 -179.9514 0.0435 -0.0049 179.9899 0.0055 -179.9895 -179.9982 0.0068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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 22 22 22 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= 5460 NPrTT= 26400 LenC2= 5238 LenP2D= 17902. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 176 RedAO= T EigKep= 6.71D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00567 0.01926 0.01970 0.02076 0.02129 0.02144 0.02149 0.02151 0.02155 0.02156 0.02157 0.02157 0.02158 0.02158 0.02163 0.02166 0.02176 0.02257 0.02473 0.12444 0.14478 0.15886 0.15999 0.16001 0.16094 0.16512 0.17992 0.18187 0.18814 0.21243 0.22190 0.22542 0.23092 0.23570 0.24281 0.24703 0.24992 0.25010 0.25060 0.25878 0.32492 0.35009 0.35037 0.35143 0.35158 0.35263 0.35435 0.38325 0.41757 0.42400 0.42675 0.43967 0.44976 0.46231 0.46415 0.46477 0.46610 0.47962 0.48347 0.51085 RFO step: Lambda=-1.73693832D-07. 1 2 0.00091031 0.00000050 0.00000026 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 D51 D52 3.69484 3.68916 3.69452 3.68473 2.82737 2.67793 2.68123 2.69678 2.68622 2.66905 2.06762 2.66019 2.06673 2.67873 2.66121 2.06920 2.67084 2.67327 2.06641 2.66900 2.66393 2.06795 2.06603 2.08165 2.12949 2.07033 2.16499 2.05707 2.06112 2.11024 2.09155 2.08119 2.10461 2.09659 2.08192 2.09197 2.09342 2.09646 2.12136 2.06529 2.09622 2.05456 2.13409 2.09453 2.10274 2.09761 2.08282 2.13430 2.04059 2.10826 2.09439 2.09962 2.08913 2.13781 2.06149 2.08388 2.08457 2.08857 2.11003 -2.20737 0.93850 0.99811 -2.13920 -3.08955 0.07435 -0.00967 -3.12896 3.08420 -0.04530 0.00610 -3.12340 0.07977 -3.11734 -3.06611 0.01997 3.12296 0.00844 -0.01462 -3.12913 -3.13466 0.00661 -0.01524 3.12602 0.00052 -3.13487 3.13013 -0.00527 -0.05505 3.07708 -3.14108 -0.00896 -0.00213 -3.13349 3.11191 -0.01945 -0.00322 3.14143 3.13871 0.00018 3.14081 -0.00371 -0.00693 3.13174 3.12453 -0.01213 -0.00809 3.13844 0.01360 -3.13299 -3.13816 -0.00157 0.00003 0.00000 -0.00005 0.00000 0.00001 0.00009 -0.00012 0.00001 0.00008 -0.00003 -0.00002 0.00005 -0.00002 0.00005 -0.00005 -0.00001 0.00008 -0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00007 0.00006 0.00001 0.00009 -0.00008 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00003 -0.00005 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00005 -0.00005 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00010 -0.00004 -0.00014 -0.00001 0.00000 0.00003 0.00001 -0.00014 0.00000 -0.00008 0.00003 0.00003 0.00002 0.00001 0.00001 0.00002 0.00003 -0.00009 0.00002 -0.00001 0.00003 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00009 0.00015 -0.00005 0.00002 0.00002 -0.00004 0.00001 0.00007 -0.00008 -0.00012 -0.00004 0.00016 -0.00003 0.00002 0.00001 0.00004 -0.00003 -0.00001 -0.00001 -0.00007 0.00008 0.00009 0.00003 -0.00012 0.00003 -0.00002 -0.00001 -0.00005 0.00003 0.00002 0.00001 0.00003 -0.00004 0.00107 0.00118 0.00098 0.00108 -0.00004 -0.00009 0.00005 0.00001 0.00007 0.00002 -0.00003 -0.00008 -0.00012 0.00006 -0.00022 -0.00004 -0.00004 -0.00010 0.00005 -0.00001 -0.00007 -0.00006 -0.00003 -0.00001 0.00000 -0.00005 0.00005 0.00000 0.00008 0.00018 -0.00010 0.00000 -0.00002 -0.00003 0.00004 0.00003 0.00009 0.00005 0.00008 0.00003 -0.00005 -0.00001 0.00001 0.00005 0.00012 0.00009 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00003 0.00011 -0.00002 -0.00028 -0.00004 0.00000 0.00016 -0.00031 -0.00001 0.00014 -0.00002 -0.00007 0.00009 -0.00004 0.00011 -0.00012 -0.00004 0.00018 -0.00003 -0.00002 0.00006 -0.00005 -0.00001 0.00000 -0.00027 0.00019 0.00009 0.00028 -0.00030 0.00002 -0.00001 -0.00015 0.00016 -0.00006 0.00001 0.00005 0.00001 -0.00008 0.00006 -0.00005 -0.00013 0.00018 0.00004 0.00001 -0.00006 0.00010 -0.00006 -0.00004 -0.00001 0.00022 -0.00021 -0.00001 0.00015 -0.00014 0.00003 0.00004 -0.00006 0.00018 -0.00012 -0.00006 0.00014 0.00026 0.00016 0.00028 -0.00010 -0.00009 -0.00011 -0.00010 0.00010 0.00037 0.00013 0.00039 0.00057 0.00050 0.00045 0.00038 -0.00012 -0.00008 -0.00001 0.00003 0.00026 -0.00003 0.00025 -0.00004 -0.00001 -0.00008 -0.00028 -0.00034 -0.00047 -0.00054 -0.00040 -0.00047 -0.00029 0.00002 -0.00033 -0.00003 0.00013 -0.00016 0.00044 0.00015 -0.00040 -0.00012 -0.00034 -0.00006 0.00011 0.00008 0.00017 0.00014 0.00020 0.00023 -0.00010 -0.00007 0.00022 -0.00007 -0.00042 -0.00005 0.00000 0.00019 -0.00030 -0.00014 0.00015 -0.00010 -0.00003 0.00012 -0.00002 0.00012 -0.00011 -0.00002 0.00022 -0.00013 -0.00001 0.00005 -0.00002 0.00000 0.00002 -0.00026 0.00021 0.00006 0.00018 -0.00016 -0.00003 0.00001 -0.00013 0.00012 -0.00005 0.00008 -0.00003 -0.00010 -0.00012 0.00022 -0.00008 -0.00011 0.00019 0.00008 -0.00002 -0.00006 0.00009 -0.00012 0.00004 0.00008 0.00025 -0.00034 0.00002 0.00013 -0.00015 -0.00003 0.00007 -0.00004 0.00019 -0.00009 -0.00010 0.00122 0.00144 0.00113 0.00136 -0.00014 -0.00018 -0.00005 -0.00009 0.00017 0.00039 0.00010 0.00032 0.00045 0.00056 0.00023 0.00034 -0.00016 -0.00018 0.00005 0.00003 0.00019 -0.00009 0.00023 -0.00005 -0.00001 -0.00013 -0.00022 -0.00035 -0.00039 -0.00035 -0.00050 -0.00046 -0.00031 -0.00002 -0.00029 0.00000 0.00022 -0.00011 0.00051 0.00018 -0.00045 -0.00013 -0.00033 -0.00001 0.00023 0.00016 0.00020 0.00013 0.00019 0.00025 -0.00010 -0.00004 3.69506 3.68909 3.69411 3.68468 2.82737 2.67812 2.68092 2.69664 2.68637 2.66896 2.06758 2.66031 2.06671 2.67885 2.66110 2.06918 2.67106 2.67314 2.06640 2.66905 2.66390 2.06794 2.06605 2.08139 2.12969 2.07039 2.16517 2.05692 2.06109 2.11025 2.09142 2.08131 2.10456 2.09667 2.08189 2.09187 2.09330 2.09669 2.12128 2.06518 2.09641 2.05464 2.13407 2.09447 2.10283 2.09749 2.08285 2.13438 2.04084 2.10793 2.09441 2.09974 2.08898 2.13778 2.06156 2.08384 2.08477 2.08848 2.10993 -2.20616 0.93994 0.99924 -2.13784 -3.08969 0.07417 -0.00973 -3.12905 3.08438 -0.04491 0.00620 -3.12309 0.08022 -3.11677 -3.06589 0.02030 3.12279 0.00826 -0.01457 -3.12910 -3.13447 0.00652 -0.01502 3.12597 0.00051 -3.13501 3.12991 -0.00561 -0.05544 3.07673 -3.14158 -0.00942 -0.00244 -3.13351 3.11161 -0.01945 -0.00300 3.14131 3.13923 0.00035 3.14035 -0.00384 -0.00726 3.13173 3.12475 -0.01197 -0.00789 3.13857 0.01379 -3.13274 -3.13826 -0.00161 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000029 0.004402 0.000910 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.089970e-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 R20 R21 R22 R23 1 2 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 12 12 13 14 14 16 9 11 13 15 6 7 8 9 10 11 17 12 18 13 14 19 15 15 20 16 16 21 22 1.9552 1.9522 1.9551 1.9499 1.4962 1.4171 1.4188 1.4271 1.4215 1.4124 1.0941 1.4077 1.0937 1.4175 1.4083 1.095 1.4134 1.4146 1.0935 1.4124 1.4097 1.0943 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 6 6 7 5 5 9 5 5 11 5 5 12 1 1 6 6 6 14 2 2 7 8 8 15 3 3 9 10 10 16 4 4 11 13 13 14 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 8 9 10 10 11 17 17 12 18 18 6 13 13 14 19 19 7 15 15 15 20 20 9 16 16 16 21 21 11 12 12 14 22 22 119.2697 122.0105 118.6212 124.0445 117.8615 118.0935 120.9077 119.8367 119.2435 120.5855 120.1258 119.2852 119.8611 119.9441 120.1184 121.5451 118.3323 120.1044 117.7178 122.2744 120.0077 120.4781 120.1843 119.3366 122.2865 116.917 120.7944 119.9997 120.2993 119.6984 122.4874 118.1148 119.3976 119.4372 119.6662 120.8961 -DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 D51 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 9 9 5 5 17 17 5 5 18 18 1 1 6 6 6 6 19 19 2 2 7 7 8 8 20 20 3 3 9 9 10 10 21 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 9 10 9 10 11 17 11 17 12 18 12 18 1 13 1 13 14 19 14 19 2 15 2 15 15 20 15 20 3 16 3 16 16 21 16 21 4 12 4 12 4 11 4 11 14 22 14 22 13 22 13 -126.4731 53.7722 57.1876 -122.5671 -177.0183 4.26 -0.5543 -179.2761 176.7118 -2.5957 0.3496 -178.9579 4.5705 -178.6102 -175.6753 1.144 178.9322 0.4837 -0.8374 -179.2859 -179.6026 0.3787 -0.8733 179.1079 0.0298 -179.6151 179.3431 -0.3018 -3.1541 176.3035 -179.9708 -0.5132 -0.1222 -179.536 178.2993 -1.1145 -0.1847 179.9904 179.8349 0.0101 179.955 -0.2125 -0.3971 179.4354 179.0222 -0.6949 -0.4636 179.8193 0.7792 -179.5073 -179.8035 -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|-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 0 463.7443999999998 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21436 0.79603 1.32755 0.98461 1.35166 0.46707 0.20120 0.52962 0.01225 0.01594 0.01867 1.21390 0.79536 1.27076 1.35395 1.04295 0.42292 0.53624 0.25359 0.01810 0.01797 0.00841 1.21405 0.79399 1.15519 1.15444 1.35655 0.34250 0.32873 0.54003 0.01356 0.01073 0.01847 1.21370 0.79314 0.94226 1.35162 1.37282 0.16233 0.53590 0.51295 0.00788 0.01823 0.01826 1.17427 0.81380 0.75526 0.40617 0.91869 0.79189 0.93177 -0.13460 0.23622 -0.17920 1.17426 0.81376 0.75644 0.37322 0.92688 0.92092 0.79719 -0.11734 -0.26530 0.20517 1.17434 0.81388 0.75396 0.52874 0.90281 0.77970 0.95357 -0.00555 0.20180 0.21254 1.17436 0.81397 0.75449 0.53100 0.92429 0.76917 0.93850 0.07861 0.22734 0.15013 1.17441 0.81377 0.73301 0.77481 0.91665 0.81116 0.84394 0.05359 0.00259 0.27215 1.17436 0.81397 0.75478 0.52697 0.93595 0.92751 0.76762 0.10689 0.13224 0.23350 1.17441 0.81392 0.74002 0.69037 0.90599 0.83684 0.83298 0.00947 0.25631 -0.10795 1.17436 0.81402 0.75664 0.50028 0.92382 0.77071 0.93667 -0.03182 0.20943 0.11266 1.17441 0.81390 0.74155 0.67426 0.87294 0.86650 0.83591 -0.06680 -0.00156 0.25868 1.17438 0.81411 0.75741 0.50521 0.92404 0.94426 0.75751 -0.02616 0.13475 0.23474 1.17441 0.81395 0.73990 0.69973 0.79827 0.83919 0.93880 -0.03999 0.25686 -0.01809 1.17436 0.81404 0.75625 0.51354 0.95796 0.90043 0.77288 0.16968 -0.06992 0.21330 0.51310 0.21211 0.51659 0.22485 0.51643 0.21792 0.51480 0.22162 0.51818 0.23513 0.51480 0.22233 1.7593 2.6814 1.0167 3.3643 -132.7116 -126.0622 -125.6638 6.6864 -3.7264 -0.1767 -4.5657 2.0836 2.4821 6.6864 -3.7264 -0.1767 125.5485 132.4065 50.8862 45.5535 60.1930 18.3695 9.4567 40.7378 13.2423 -2.0938 -7719.9935 -1218.6415 -938.4099 311.4409 -168.6966 253.8182 -9.3131 -114.1963 6.9533 -1498.0108 -1476.1917 -408.0351 -4.7791 -46.1988 78.0414 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 463.7443999999998 AuxInfo=1/0/N:14,10,16,8,12,7,5,6,15,13,11,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;s5;s1s6;s6;s2s7;s8;s3s9;s10;s4s11s12;s13s14;s7;s8;s10;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.879975 0.000000 3.439263 9.352204 0.000000 6.984301 3.503100 10.073954 0.000000 3.272178 4.237882 5.545389 4.796099 0.000000 2.939045 5.390924 4.293597 6.290914 1.496182 0.000000 4.330773 2.893265 6.593512 4.272519 1.417100 2.513960 0.000000 3.366218 4.773575 6.045367 4.229624 1.418843 2.549944 2.438761 0.000000 1.955226 6.524492 2.965173 7.222294 2.581820 1.427076 3.686756 3.254128 0.000000 4.255947 5.693212 4.761713 7.029335 2.499411 1.421489 3.068026 3.624596 2.442895 0.000000 5.225883 1.952217 7.851491 2.959730 2.461552 3.819878 1.412402 2.822465 4.928998 4.401042 0.000000 4.454882 4.270335 7.392079 2.898775 2.455064 3.836986 2.814128 1.407711 4.608382 4.799194 2.441637 0.000000 2.932433 7.681346 1.955057 8.598308 3.864738 2.464966 4.872226 4.588319 1.417522 2.808016 6.197977 5.971581 0.000000 4.784063 6.985476 4.215145 8.432877 3.811767 2.469492 4.422068 4.858579 2.830940 1.408254 5.784543 6.118512 2.437018 0.000000 5.282583 2.958946 8.205528 1.949877 2.847168 4.341898 2.447269 2.450090 5.308965 5.123635 1.413350 1.414631 6.668123 6.518824 0.000000 4.261195 7.889250 2.883939 9.137804 4.351000 2.856789 5.177297 5.254691 2.460513 2.440406 6.564411 6.619605 1.412374 1.409688 7.190280 0.000000 4.754889 2.957918 6.594472 5.128096 2.179025 2.717676 1.094136 3.433869 3.866267 2.912967 2.168386 3.908154 4.843827 4.123172 3.433421 4.958142 0.000000 3.089242 5.867182 5.595224 5.061283 2.183314 2.780087 3.435041 1.093666 3.110790 3.883878 3.915997 2.164240 4.331135 4.917702 3.434919 5.103574 4.346104 0.000000 5.105373 5.135248 5.856485 6.636111 2.664668 2.167250 2.847604 3.773154 3.430610 1.094975 4.026158 4.720032 3.902824 2.174630 4.833354 3.433299 2.640316 4.219553 0.000000 4.961863 5.129726 7.959384 2.969880 3.445845 4.720496 3.907589 2.173772 5.341458 5.709785 3.429864 1.093497 6.680095 6.976394 2.170872 7.398886 5.001619 2.492498 5.660442 0.000000 5.878116 7.449077 5.053597 9.095007 4.675363 3.458494 5.113524 5.738042 3.925249 2.176162 6.425712 6.926965 3.428735 1.094310 7.232597 2.171010 4.699364 5.837805 2.509635 7.793475 0.000000 5.103139 8.907580 2.947351 10.229321 5.444198 3.950010 6.244876 6.322900 3.446287 3.436928 7.639162 7.697191 2.172243 2.182955 8.282399 1.093298 5.961841 6.108867 4.344782 8.451883 2.513267 0.000000 0.4486926 0.0773064 0.0705540 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= 175 175 175 175 175 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5460 NPrTT= 26400 LenC2= 5219 LenP2D= 17737. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 176 RedAO= T EigKep= 7.12D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 175 175 175 175 175 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -513.507539469031 -513.548583817234 -0.041044348203 -513.711638370578 -0.163054553343 -513.710391966749 0.001246403829 -513.722785002552 -0.012393035803 -513.727083045289 -0.004298042737 -513.727147424152 -0.000064378862 -513.727152944661 -0.000005520509 -513.727153735553 -0.000000790892 -513.727153761347 -0.000000025793 -513.727153772495 -0.000000011149 -513.727153773115 -0.000000000620 -513.727153773203 -0.000000000088 -513.727153773216 -0.000000000013 -513.727153773213 0.000000000004 -513.727153773 15 4.765906271094e+02 -2.888291190282e+03 1.039807350906e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199838. IVT= 113634 IEndB= 113634 NGot= 402653184 MDV= 281225875 LenX= 281225875 LenY= 281194458 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.92163862e-01 1.05493603e+00 4.00013119e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.005581905 -0.013166035 0.000914320 -0.011843290 -0.001894970 -0.015896481 0.011792750 -0.015567241 -0.000310592 -0.020411973 -0.002456533 0.001113987 -0.010490414 -0.005696705 0.001689144 0.007557855 0.008443469 -0.002182941 0.003395958 0.001058562 -0.007110177 -0.001991287 0.001011129 0.011166086 0.000995137 -0.008639874 0.000606105 0.003922624 0.012231982 -0.000915070 0.001635905 0.000316591 -0.003712019 0.003779567 0.001241022 0.010985340 0.006823188 0.003117579 -0.000609987 0.002662286 0.008255164 -0.000496648 -0.003829819 -0.000566489 0.004362881 0.009576545 0.010022774 -0.001325840 0.000781743 -0.000441343 -0.003278155 0.004048881 0.000154208 0.002874477 -0.005997592 0.000652687 0.000411881 -0.004702425 -0.000495786 0.002526998 0.002880359 0.005007887 -0.000472374 0.004995910 -0.002588075 -0.000340933 0.020411973 0.006514122 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -513.738430728031 -513.738788795457 -0.000358067426 -513.738789574160 -0.000000778703 -513.738790325792 -0.000000751631 -513.738791200069 -0.000000874278 -513.738791220013 -0.000000019944 -513.738791220710 -0.000000000696 -513.738791221263 -0.000000000553 -513.738791221285 -0.000000000022 -513.738791221273 0.000000000012 -513.738791221 10 4.757192224305e+02 -2.854714758072e+03 1.023499678655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199838. IVT= 113634 IEndB= 113634 NGot= 402653184 MDV= 281225875 LenX= 281225875 LenY= 281194458 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= 15576 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 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 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H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21564 0.78975 1.34744 0.97875 1.32690 0.48905 0.21688 0.51703 0.00935 0.01156 0.01837 1.21537 0.78955 1.24896 1.34183 1.06333 0.41904 0.53277 0.28724 0.01765 0.01810 0.00899 1.21555 0.78732 1.13140 1.17896 1.34248 0.33749 0.36727 0.53219 0.01199 0.01259 0.01842 1.21529 0.78815 0.92665 1.35487 1.37176 0.16770 0.54198 0.52236 0.00795 0.01838 0.01815 1.17435 0.81388 0.75313 0.44604 0.89500 0.79735 0.90894 -0.13601 0.22387 -0.20734 1.17436 0.81385 0.75340 0.43751 0.90235 0.89457 0.80160 -0.11179 -0.25832 0.17559 1.17437 0.81392 0.75286 0.55756 0.89500 0.78647 0.93585 0.00812 0.22242 0.19922 1.17439 0.81398 0.75504 0.54918 0.91999 0.76759 0.92189 0.09486 0.22883 0.14597 1.17449 0.81382 0.73332 0.78544 0.90882 0.78880 0.83086 0.07001 0.02495 0.26065 1.17439 0.81400 0.75394 0.55442 0.93494 0.90037 0.77573 0.10874 0.12800 0.22814 1.17449 0.81395 0.73990 0.70718 0.88796 0.83114 0.81474 0.00500 0.23621 -0.05327 1.17439 0.81406 0.75647 0.51672 0.91482 0.77950 0.91896 -0.04353 0.21615 0.12083 1.17451 0.81394 0.74323 0.67939 0.84616 0.85201 0.83126 -0.04740 0.03500 0.23451 1.17440 0.81413 0.75656 0.51967 0.91469 0.92035 0.77431 -0.02316 0.14310 0.23080 1.17450 0.81397 0.74142 0.70768 0.77844 0.83412 0.91937 -0.00880 0.23984 -0.00461 1.17440 0.81407 0.75702 0.52810 0.95523 0.87643 0.77917 0.16207 -0.03852 0.19157 0.51088 0.21383 0.51355 0.21329 0.51358 0.22513 0.51129 0.22906 0.51362 0.24326 0.51124 0.22656 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 Br Br Br Br C C C C C C C C C C C C H H H H H H 0.079285 0.057167 0.064334 0.066767 0.330788 0.416892 -0.345797 -0.371724 -0.391165 -0.372669 -0.157299 -0.168367 -0.162602 -0.224853 -0.195933 -0.199544 0.275294 0.273161 0.261294 0.259644 0.243128 0.262198 0.00000 6.84615398e-01 8.83410886e-01 1.77051573e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7401 2.2454 0.4500 2.8762 -133.7179 -126.7563 -126.2471 7.9996 -5.5391 -4.2317 -4.8108 2.1507 2.6600 7.9996 -5.5391 -4.2317 118.5980 82.1479 -12.9463 43.0835 42.8755 -7.3373 8.7392 23.6541 -10.5088 -1.9867 -8295.4687 -1218.1042 -1037.9396 489.0352 -364.1468 425.6370 259.1894 -309.5630 276.7683 -1600.9501 -1588.2679 -399.6778 51.0953 -113.5751 134.0871 0 -513.7387912 6.206E-9 5.726E-5 -3.5767043,1.59903,1.9776743,5.9475186,-4.1181601,-3.1461391 C01 [X(C12H6Br4)] 0.6846154 0.8834109 0.1770516 @ 0.000015109 -0.000039957 -0.000010515 -0.000003758 -0.000005214 0.000008015 -0.000039907 0.000032291 -0.000007853 0.000004936 -0.000015571 -0.000000398 -0.000003982 -0.000014503 0.000227953 -0.000030345 -0.000139799 0.000000660 -0.000075159 0.000013194 -0.000094463 0.000098978 0.000011494 -0.000092807 -0.000042963 0.000084440 -0.000040647 0.000064036 0.000110096 -0.000032639 0.000059142 0.000037555 -0.000079751 -0.000050306 0.000004678 -0.000037486 0.000157284 -0.000087762 0.000034162 -0.000050983 -0.000008459 -0.000006958 -0.000041358 -0.000025957 0.000114332 -0.000073147 0.000049631 -0.000020062 0.000006098 -0.000003462 0.000026136 -0.000012091 0.000018935 -0.000005985 -0.000006745 -0.000016810 0.000017394 0.000010414 -0.000006756 -0.000000786 0.000014420 -0.000002999 0.000004335 0.000000328 0.000004937 -0.000002636 463.7443999999998 AuxInfo=1/0/N:14,10,16,8,12,7,5,6,15,13,11,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;s5;s1s6;s6;s2s7;s8;s3s9;s10;s4s11s12;s13s14;s7;s8;s10;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000038385 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H6Br4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 463.7443999999998 0 1 AuxInfo=1/0/N:14,10,16,8,12,7,5,6,15,13,11,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;s5;s1s6;s6;s2s7;s8;s3s9;s10;s4s11s12;s13s14;s7;s8;s10;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23258.inp" -scrdir="/scratch/" chk=000038385-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 000038385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 79 79 79 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 12.0000000 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000206 0.000061 0.031038 0.009128 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.285351e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 841.7570534440 176 388 176 53 53 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 22 22 22 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 0 463.7443999999998 AuxInfo=1/0/N:14,10,16,8,12,7,5,6,15,13,11,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;s5;s1s6;s6;s2s7;s8;s3s9;s10;s4s11s12;s13s14;s7;s8;s10;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.879975 0.000000 3.439263 9.352204 0.000000 6.984301 3.503099 10.073953 0.000000 3.272179 4.237881 5.545389 4.796098 0.000000 2.939046 5.390924 4.293597 6.290913 1.496182 0.000000 4.330773 2.893265 6.593511 4.272519 1.417100 2.513960 0.000000 3.366219 4.773574 6.045367 4.229623 1.418844 2.549944 2.438761 0.000000 1.955226 6.524492 2.965173 7.222293 2.581820 1.427075 3.686756 3.254128 0.000000 4.255947 5.693212 4.761713 7.029334 2.499411 1.421488 3.068025 3.624596 2.442895 0.000000 5.225884 1.952217 7.851491 2.959729 2.461552 3.819879 1.412403 2.822465 4.928998 4.401042 0.000000 4.454883 4.270335 7.392080 2.898775 2.455064 3.836986 2.814129 1.407712 4.608382 4.799194 2.441636 0.000000 2.932433 7.681346 1.955057 8.598307 3.864738 2.464966 4.872226 4.588319 1.417522 2.808016 6.197978 5.971582 0.000000 4.784063 6.985476 4.215145 8.432877 3.811767 2.469492 4.422068 4.858579 2.830940 1.408254 5.784543 6.118512 2.437018 0.000000 5.282584 2.958945 8.205529 1.949877 2.847169 4.341899 2.447270 2.450090 5.308965 5.123635 1.413350 1.414632 6.668123 6.518824 0.000000 4.261195 7.889249 2.883939 9.137804 4.351000 2.856789 5.177297 5.254692 2.460514 2.440407 6.564412 6.619606 1.412374 1.409689 7.190281 0.000000 4.754890 2.957917 6.594472 5.128096 2.179025 2.717677 1.094136 3.433869 3.866267 2.912967 2.168386 3.908154 4.843828 4.123172 3.433421 4.958142 0.000000 3.089242 5.867181 5.595224 5.061282 2.183314 2.780087 3.435041 1.093666 3.110789 3.883877 3.915997 2.164240 4.331135 4.917703 3.434919 5.103575 4.346104 0.000000 5.105374 5.135246 5.856485 6.636111 2.664668 2.167250 2.847603 3.773154 3.430610 1.094975 4.026157 4.720032 3.902824 2.174630 4.833354 3.433299 2.640316 4.219554 0.000000 4.961864 5.129726 7.959385 2.969880 3.445846 4.720497 3.907590 2.173773 5.341458 5.709785 3.429864 1.093497 6.680096 6.976394 2.170873 7.398887 5.001620 2.492498 5.660442 0.000000 5.878117 7.449076 5.053597 9.095006 4.675363 3.458494 5.113523 5.738041 3.925249 2.176162 6.425711 6.926965 3.428735 1.094310 7.232598 2.171010 4.699364 5.837806 2.509635 7.793475 0.000000 5.103139 8.907579 2.947350 10.229320 5.444198 3.950009 6.244876 6.322899 3.446287 3.436928 7.639162 7.697191 2.172242 2.182954 8.282399 1.093297 5.961841 6.108867 4.344782 8.451883 2.513268 0.000000 C12H6Br4 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 0 463.7443999999998 AuxInfo=1/0/N:14,10,16,8,12,7,5,6,15,13,11,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;s5;s1s6;s6;s2s7;s8;s3s9;s10;s4s11s12;s13s14;s7;s8;s10;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.4486926 0.0773064 0.0705540 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= 5460 NPrTT= 26400 LenC2= 5219 LenP2D= 17737. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 176 RedAO= T EigKep= 7.12D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 175 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -513.545203826681 -513.577879725630 -0.032675898949 -513.727480728002 -0.149601002372 -513.724360708673 0.003120019329 -513.734044362469 -0.009683653796 -513.738686052290 -0.004641689821 -513.738746671813 -0.000060619523 -513.738751652503 -0.000004980690 -513.738752521173 -0.000000868670 -513.738752552247 -0.000000031074 -513.738752565784 -0.000000013536 -513.738752567078 -0.000000001294 -513.738752567223 -0.000000000145 -513.738752567230 -0.000000000008 -513.738752567235 -0.000000000005 -513.738752567 15 4.757193847303e+02 -2.854715050183e+03 1.023499859442e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200118. IVT= 113914 IEndB= 113914 NGot= 939524096 MDV= 818096507 LenX= 818096507 LenY= 818065090 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093101. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 9.45D-15 1.45D-09 XBig12= 5.80D+02 1.19D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.45D-15 1.45D-09 XBig12= 8.89D+01 1.89D+00. 66 vectors produced by pass 2 Test12= 9.45D-15 1.45D-09 XBig12= 1.01D+00 1.61D-01. 66 vectors produced by pass 3 Test12= 9.45D-15 1.45D-09 XBig12= 2.43D-03 4.06D-03. 62 vectors produced by pass 4 Test12= 9.45D-15 1.45D-09 XBig12= 5.51D-07 5.54D-05. 14 vectors produced by pass 5 Test12= 9.45D-15 1.45D-09 XBig12= 1.16D-10 1.02D-06. 3 vectors produced by pass 6 Test12= 9.45D-15 1.45D-09 XBig12= 1.54D-14 9.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 343 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.978 9.764 188.343 6.832 7.394 106.346 500.492 8.544 377.361 15.100 16.572 181.737 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1363.700S Sat May 6 05:10:59 2017 -9.99036 -9.98820 -9.98606 -9.98560 -9.95797 -9.95051 -9.94226 -9.94092 -9.94005 -9.93796 -9.93722 -9.93562 -0.83848 -0.82665 -0.78073 -0.76883 -0.76695 -0.76096 -0.71956 -0.69431 -0.68488 -0.67387 -0.59481 -0.58105 -0.56200 -0.54588 -0.49280 -0.46736 -0.45945 -0.44293 -0.43392 -0.41506 -0.40265 -0.39918 -0.39798 -0.37752 -0.37130 -0.36020 -0.34393 -0.33801 -0.33533 -0.30437 -0.29751 -0.29272 -0.28834 -0.28022 -0.27835 -0.25370 -0.25271 -0.24955 -0.24023 -0.23390 -0.22484 -0.08829 -0.08382 -0.07856 -0.07182 -0.06620 -0.05350 -0.03383 -0.03279 0.02100 0.02703 0.03630 0.04195 0.04328 0.04513 0.05151 0.05310 0.05950 0.06429 0.06902 0.07147 0.07784 0.08212 0.10606 0.11975 0.12595 0.14095 0.14787 0.15481 0.16620 0.18048 0.18966 0.20264 0.20636 0.22063 0.23375 0.25515 0.25658 0.26763 0.29050 0.29772 0.31105 0.31988 0.32097 0.33376 0.33493 0.34260 0.34767 0.35111 0.35356 0.35866 0.36210 0.36674 0.36745 0.37055 0.37519 0.38037 0.39260 0.39441 0.40460 0.41240 0.41535 0.41903 0.42932 0.43527 0.43959 0.44126 0.45024 0.45491 0.46494 0.47278 0.47874 0.48281 0.48769 0.49576 0.51585 0.53928 0.55590 0.57507 0.58047 0.59488 0.59949 0.61598 0.63546 0.71068 0.72367 0.72726 0.73965 0.75847 0.78735 0.83478 0.87608 0.91666 0.92785 0.94242 0.96272 0.98468 0.99334 1.04467 1.05112 1.07631 1.11961 1.16843 1.19077 1.21139 1.30500 1.40558 1.43042 6.94808 7.31775 8.68845 8.89417 22.23176 22.38166 22.50484 22.52150 22.53814 22.58827 22.61720 22.64648 22.65688 22.66676 22.75566 22.76491 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 Br Br Br Br C C C C C C C C C C C C H H H H H H 0.079280 0.057192 0.064341 0.066798 0.330738 0.417135 -0.345677 -0.371774 -0.391158 -0.372875 -0.157456 -0.168224 -0.162681 -0.224743 -0.196018 -0.199542 0.275271 0.273165 0.261341 0.259621 0.243071 0.262193 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 16 Br Br Br Br C C C C C C C C C C C C 0.079280 0.057192 0.064341 0.066798 0.330738 0.417135 -0.070406 -0.098608 -0.391158 -0.111534 -0.157456 0.091397 -0.162681 0.018328 -0.196018 0.062652 0.00000 5.41352604e-01 6.29784842e-01 7.68341340e-01 3.06978041e+02 9.76376035e+00 1.88343345e+02 6.83246170e+00 7.39393279e+00 1.06346043e+02 -5.2576 -3.5249 -2.1905 -0.0004 -0.0004 -0.0002 22.8999 27.6534 35.5408 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 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 22.8839 27.6527 35.5309 90.0367 112.4895 121.9840 133.7214 150.5155 171.6176 188.0434 222.6266 251.6427 307.8091 325.0941 352.8502 375.2502 416.7025 438.1231 460.1143 500.2390 561.5280 596.9379 641.0253 665.8854 684.3114 704.1201 725.3049 787.9742 797.1175 829.1489 889.7711 912.8303 962.6753 979.0160 980.5863 996.9136 1040.0517 1101.2770 1107.6870 1135.1593 1151.2441 1198.1504 1249.0673 1288.2960 1329.6284 1346.2093 1369.1912 1389.9265 1422.9893 1460.7469 1540.5804 1552.4018 1581.3496 1588.5747 3143.8785 3156.4486 3159.1496 3161.4799 3176.5756 3179.7126 12.4302 37.1310 17.0036 9.4354 11.4395 10.6645 39.8892 9.4012 15.7796 5.0988 8.3673 9.6109 7.5209 9.5506 8.6757 5.6565 5.6928 4.0137 5.3966 4.0292 5.3307 5.3605 7.4894 8.0517 7.4793 3.8817 3.0290 1.8999 3.4653 1.3714 1.4221 1.3915 1.3500 1.5070 4.9010 6.1829 5.4961 2.5096 1.6877 1.9411 1.4258 1.2784 1.3367 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