Gaussian 09 GINC-KIMIK2024 CBGUSER 000078354 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 154.10179999999997 0 1 AuxInfo=1/0/N:9,5,11,12,8,10,4,7,6,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OO1NC3CC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;s3;s2s3s4;s1s4;s4;s5;s7;s8;s10s11;s5;s5;s3;s8;s9;s9;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21095.inp" -scrdir="/scratch/" chk=000078354.chk nprocshared=4 mem=7GB #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 000078354 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 5 7 8 8 9 9 9 10 10 11 11 12 7 23 6 5 6 15 6 7 8 9 13 14 10 11 16 17 18 19 12 20 12 21 22 1.363 0.9726 1.2427 1.4453 1.3988 1.0144 1.4563 1.3949 1.3949 1.5153 1.094 1.0939 1.395 1.3949 1.0862 1.0952 1.0952 1.0987 1.3948 1.0868 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 6 6 6 7 3 3 3 9 9 13 2 2 3 1 1 4 4 4 11 5 5 5 17 17 18 7 7 12 8 8 12 10 10 11 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 23 6 15 15 7 8 8 9 13 14 13 14 14 3 4 4 4 10 10 11 16 16 17 18 19 18 19 19 12 20 20 12 21 21 11 22 22 109.0716 123.4845 116.2214 120.1989 120.879 119.1278 119.9933 109.7296 107.9081 107.9058 111.2136 111.3446 108.618 122.6422 120.4276 116.9209 120.885 119.1183 119.9967 120.0061 122.3765 117.589 113.4836 113.4905 107.1926 113.1713 104.1977 104.1952 120.0063 120.8003 119.1934 120.0033 120.0374 119.9576 119.9944 120.0104 119.9951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 6 6 6 15 15 15 5 5 15 15 7 7 8 8 6 6 8 8 6 6 7 7 3 3 3 13 13 13 14 14 14 1 1 4 4 4 4 16 16 7 7 20 20 8 8 21 21 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 7 7 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 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 4 10 9 13 14 9 13 14 2 4 2 4 2 3 2 3 1 10 1 10 11 16 11 16 17 18 19 17 18 19 17 18 19 12 20 12 20 12 21 12 21 11 22 11 22 10 22 10 22 -179.9822 -0.0578 -0.0019 121.322 -121.4843 -176.4534 -55.1294 62.0643 0.0076 -178.8921 176.3241 -2.5755 -28.9789 149.9465 151.0845 -29.99 -0.0155 -179.9393 179.9206 -0.0032 179.936 -2.0526 -0.0011 178.0103 -65.5277 65.5142 179.9936 175.1571 -53.8011 60.6783 53.8675 -175.0907 -60.6112 -179.9216 0.0844 0.0035 -179.9905 0.0052 179.542 -178.0999 1.4369 0.0006 -179.8992 179.9947 0.0949 -0.0049 179.8949 -179.5421 0.3577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 138 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4215 LenP2D= 14703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.71D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00532 0.00600 0.01142 0.01353 0.01915 0.01978 0.02086 0.02152 0.02156 0.02162 0.02164 0.02185 0.02285 0.03120 0.04498 0.04805 0.05360 0.05640 0.05827 0.09886 0.13613 0.15123 0.15589 0.15870 0.15973 0.16004 0.16022 0.16154 0.16388 0.16700 0.21808 0.21985 0.23079 0.23598 0.24548 0.25699 0.26081 0.30187 0.31441 0.33776 0.34185 0.34301 0.34645 0.35090 0.35203 0.35271 0.35318 0.35373 0.39530 0.40947 0.41579 0.43183 0.44497 0.45344 0.46420 0.46562 0.49379 0.49960 0.52787 0.54050 0.78372 0.86745 RFO step: Lambda=-3.65914220D-09. 1 2 3 0.00564026 0.00001825 0.00000000 0.00001348 0.00000004 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 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 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 2.67796 1.86694 2.41181 2.78014 2.60759 1.93913 2.86562 2.68888 2.68193 2.92067 2.08490 2.09102 2.67275 2.66103 2.06973 2.08906 2.08533 2.08978 2.66491 2.07560 2.67315 2.06829 2.06984 1.94056 2.12085 2.10210 2.05907 2.21056 2.02568 2.04694 1.96846 1.87064 1.89322 1.91310 1.92563 1.89049 2.13475 2.10149 2.04692 2.07301 2.09215 2.11802 2.13030 2.02692 2.12597 1.94438 1.92204 1.92513 1.89256 1.88817 1.89022 2.09371 2.09339 2.09609 2.08637 2.09761 2.09920 2.09103 2.08781 2.10435 3.13875 -0.00368 -1.66865 0.43842 2.47610 1.42021 -2.75591 -0.71822 -0.02475 3.12376 -3.11487 0.03364 3.12931 -0.01906 -0.01104 3.12378 -0.00035 -3.14109 3.13998 -0.00076 -3.14145 -0.00010 0.00126 -3.14057 -1.04487 1.05578 3.14114 -3.12749 -1.02685 1.05852 1.07530 -3.10724 -1.02188 -3.14099 0.00041 -0.00025 3.14114 -0.00074 3.14101 3.14110 -0.00034 0.00081 -3.14141 -3.14058 0.00039 -0.00032 -3.14129 3.14112 0.00015 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00009 -0.00010 -0.00003 -0.00004 0.00001 -0.00003 -0.00002 0.00007 -0.00008 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00039 0.00023 0.00015 -0.00010 0.00007 0.00003 -0.00002 0.00048 -0.00036 -0.00034 0.00023 0.00002 -0.00021 0.00011 0.00010 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00002 -0.00007 -0.00029 0.00009 0.00015 0.00013 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00005 0.00008 0.00946 0.00934 0.00944 0.00934 0.00922 0.00932 -0.00004 -0.00010 0.00007 0.00002 0.00004 0.00009 0.00016 0.00022 0.00019 0.00016 0.00006 0.00004 -0.00011 -0.00004 0.00000 0.00007 0.00015 0.00010 -0.00002 -0.00021 -0.00026 -0.00038 -0.00016 -0.00021 -0.00034 -0.00006 -0.00008 -0.00003 -0.00005 -0.00005 -0.00003 -0.00012 -0.00010 -0.00001 -0.00003 0.00001 -0.00001 0.00005 0.00007 0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00006 0.00006 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00003 -0.00004 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00050 0.00049 0.00029 0.00025 0.00026 0.00054 0.00051 0.00051 0.00008 0.00007 -0.00017 -0.00018 0.00004 0.00005 0.00005 0.00006 -0.00002 -0.00001 -0.00004 -0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00014 -0.00012 -0.00014 -0.00014 -0.00011 -0.00013 -0.00015 -0.00012 -0.00014 0.00003 0.00007 0.00002 0.00005 0.00002 0.00003 0.00003 0.00005 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00004 -0.00004 0.00000 0.00000 0.00004 0.00009 -0.00010 -0.00002 -0.00004 0.00001 -0.00003 -0.00002 0.00007 -0.00008 -0.00002 0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00044 0.00029 0.00016 -0.00008 0.00005 0.00002 -0.00001 0.00049 -0.00039 -0.00038 0.00026 0.00004 -0.00023 0.00012 0.00011 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00007 -0.00028 0.00007 0.00016 0.00013 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00056 0.00057 0.00974 0.00959 0.00969 0.00988 0.00973 0.00983 0.00004 -0.00003 -0.00010 -0.00016 0.00007 0.00014 0.00022 0.00028 0.00017 0.00015 0.00002 0.00001 -0.00012 -0.00006 0.00001 0.00007 0.00001 -0.00002 -0.00016 -0.00034 -0.00037 -0.00051 -0.00031 -0.00034 -0.00048 -0.00003 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00009 -0.00006 0.00000 -0.00002 -0.00002 -0.00003 0.00002 0.00004 -0.00001 0.00001 2.67796 1.86695 2.41185 2.78023 2.60750 1.93911 2.86558 2.68889 2.68190 2.92065 2.08498 2.09094 2.67273 2.66106 2.06973 2.08903 2.08531 2.08978 2.66492 2.07560 2.67314 2.06828 2.06984 1.94056 2.12041 2.10239 2.05924 2.21049 2.02574 2.04696 1.96846 1.87113 1.89283 1.91271 1.92589 1.89053 2.13452 2.10161 2.04703 2.07299 2.09218 2.11802 2.13028 2.02694 2.12596 1.94431 1.92177 1.92521 1.89272 1.88830 1.89022 2.09370 2.09341 2.09607 2.08636 2.09761 2.09921 2.09104 2.08779 2.10436 3.13931 -0.00311 -1.65890 0.44801 2.48579 1.43009 -2.74618 -0.70839 -0.02471 3.12373 -3.11496 0.03348 3.12938 -0.01892 -0.01082 3.12406 -0.00019 -3.14094 3.14000 -0.00075 -3.14157 -0.00016 0.00127 -3.14050 -1.04486 1.05576 3.14098 -3.12784 -1.02723 1.05800 1.07499 -3.10758 -1.02235 -3.14101 0.00039 -0.00027 3.14114 -0.00077 3.14101 3.14102 -0.00039 0.00081 -3.14142 -3.14060 0.00035 -0.00030 -3.14125 3.14111 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.024159 0.005641 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -6.941573e-08 Optimization completed on the basis of negligible forces. -- 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 1 2 3 3 3 4 4 4 5 5 5 7 8 8 9 9 9 10 10 11 11 12 7 23 6 5 6 15 6 7 8 9 13 14 10 11 16 17 18 19 12 20 12 21 22 1.4171 0.9879 1.2763 1.4712 1.3799 1.0261 1.5164 1.4229 1.4192 1.5456 1.1033 1.1065 1.4144 1.4082 1.0953 1.1055 1.1035 1.1059 1.4102 1.0984 1.4146 1.0945 1.0953 -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 7 5 5 6 6 6 7 3 3 3 9 9 13 2 2 3 1 1 4 4 4 11 5 5 5 17 17 18 7 7 12 8 8 12 10 10 11 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 23 6 15 15 7 8 8 9 13 14 13 14 14 3 4 4 4 10 10 11 16 16 17 18 19 18 19 19 12 20 20 12 21 21 11 22 22 111.1859 121.5159 120.4416 117.9762 126.6558 116.0631 117.2811 112.7847 107.1797 108.4733 109.6124 110.3306 108.3171 122.3122 120.4067 117.28 118.7748 119.8713 121.3539 122.057 116.1341 121.8089 111.4046 110.1249 110.3021 108.4358 108.1839 108.3019 119.9608 119.9422 120.097 119.5402 120.1842 120.2756 119.8071 119.6225 120.5704 -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 23 23 6 6 6 15 15 15 5 5 15 15 7 7 8 8 6 6 8 8 6 6 7 7 3 3 3 13 13 13 14 14 14 1 1 4 4 4 4 16 16 7 7 20 20 8 8 21 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 7 7 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 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 4 10 9 13 14 9 13 14 2 4 2 4 2 3 2 3 1 10 1 10 11 16 11 16 17 18 19 17 18 19 17 18 19 12 20 12 20 12 21 12 21 11 22 11 22 10 22 10 179.8373 -0.2108 -95.6064 25.1193 141.8701 81.3723 -157.9019 -41.1512 -1.4182 178.978 -178.4688 1.9274 179.2961 -1.0922 -0.6326 178.9791 -0.0202 -179.9714 179.9077 -0.0435 -179.992 -0.0056 0.0723 -179.9413 -59.8664 60.4915 179.9743 -179.1922 -58.8343 60.6485 61.6102 -178.0319 -58.5492 -179.9652 0.0234 -0.0146 179.974 -0.0424 179.9664 179.972 -0.0193 0.0464 -179.9893 -179.9422 0.0221 -0.0186 -179.9826 179.9727 -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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:9,5,11,12,8,10,4,7,6,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OO1NC3CC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;s3;s2s3s4;s1s4;s4;s5;s7;s8;s10s11;s5;s5;s3;s8;s9;s9;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.656086 0.000000 4.141491 2.318708 0.000000 2.399088 2.344835 2.433530 0.000000 5.146594 2.870949 1.445321 3.797799 0.000000 2.843128 1.242733 1.398822 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1.417114 3.754823 2.999634 1.422894 4.469542 2.626876 0.000000 3.722969 2.791403 3.733943 1.419217 4.978552 2.490949 2.426934 0.000000 4.742259 3.620612 2.512818 4.680730 1.545552 3.395831 5.242177 5.753445 0.000000 2.450535 4.898598 4.411978 2.473723 5.882602 3.907213 1.414357 2.809831 6.614657 0.000000 4.236819 4.198722 4.942277 2.473566 6.277800 3.815304 2.819705 1.408159 7.026526 2.443951 0.000000 3.739362 5.076822 5.214566 2.858995 6.658617 4.370956 2.445662 2.438877 7.397114 1.410208 1.414572 0.000000 4.756097 2.423059 2.083380 4.059443 1.103284 2.567428 4.942335 4.951307 2.179604 6.320080 6.323864 6.909528 0.000000 4.236667 3.769989 2.102479 4.524206 1.106522 3.300745 4.919109 5.735113 2.191229 6.315538 6.971242 7.218124 1.791359 0.000000 1.860105 3.226173 1.026144 2.594399 2.178786 2.070145 2.586265 3.996647 3.023429 3.966239 5.006822 4.993131 2.998344 2.443249 0.000000 4.580953 2.356377 3.968417 2.140817 4.981086 2.595710 3.402228 1.095251 5.722858 3.904481 2.192790 3.445248 4.730249 5.827136 4.474758 0.000000 4.455300 4.351214 2.800269 4.897781 2.204071 3.848738 5.173679 6.087048 1.105485 6.493528 7.244645 7.419032 3.107699 2.562298 2.937089 6.232089 0.000000 4.963592 3.249786 2.784565 4.480714 2.186345 3.243317 5.208143 5.363599 1.103511 6.512615 6.635626 7.133413 2.511713 3.103819 3.417071 5.226002 1.792041 0.000000 5.769053 4.369532 3.460353 5.700475 2.190370 4.332806 6.306165 6.727285 1.105863 7.692006 8.039739 8.462975 2.527281 2.526362 3.995404 6.599658 1.791102 1.790836 0.000000 2.682725 5.881659 5.086416 3.464276 6.532597 4.803176 2.181183 3.908179 7.220765 1.098360 3.440948 2.179114 7.085837 6.844261 4.459068 5.002723 6.955832 7.209584 8.295490 0.000000 5.331286 4.819108 5.886824 3.459943 7.153542 4.665770 3.914173 2.174996 7.879172 3.437838 1.094490 2.181751 7.087982 7.892382 6.037940 2.535789 8.166482 7.402981 8.859277 4.348401 0.000000 4.619305 6.143872 6.290970 3.954279 7.742353 5.466001 3.436014 3.436292 8.461467 2.171485 2.185579 1.095311 8.003058 8.277596 6.016686 4.362431 8.439895 8.186185 9.535313 2.502392 2.523442 0.000000 0.987944 5.258403 3.640859 3.278553 4.908429 3.991025 1.999044 4.424957 5.552461 2.497312 4.684850 3.900926 5.689666 5.005075 2.731708 5.371714 5.131534 5.814568 6.560184 2.298902 5.763218 4.604581 0.000000 1.9320126 0.5607440 0.4531728 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4198 LenP2D= 14535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 7.11D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.730162922488 -553.452334171462 0.277828751026 -553.825783779244 -0.373449607781 -553.988332376565 -0.162548597322 -554.003298603102 -0.014966226537 -554.017795947801 -0.014497344699 -554.017975787724 -0.000179839923 -554.018037223080 -0.000061435356 -554.018042158363 -0.000004935283 -554.018080743866 -0.000038585503 -554.018080077796 0.000000666070 -554.018080990239 -0.000000912443 -554.018080993749 -0.000000003510 -554.018081024257 -0.000000030508 -554.018081026061 -0.000000001804 -554.018081026146 -0.000000000084 -554.018081026153 -0.000000000008 -554.018081026 17 5.522763968305e+02 -2.671072685225e+03 8.762868245362e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.89613682e-01 9.78347869e-01 -6.18880571e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.021575162 -0.013119138 -0.002669490 -0.004261367 -0.031766038 0.016705866 -0.020881868 0.000005474 0.000655650 0.008014961 0.016542294 -0.003743317 -0.003407470 -0.004347016 0.002987289 0.009730252 0.013996945 -0.009448948 -0.011225271 -0.002324350 0.002091064 -0.013614475 0.009072178 0.000458023 0.045355105 -0.002944244 0.000018701 -0.013854994 0.004240107 -0.000079544 -0.004566855 0.014991249 0.002157733 -0.009991840 -0.001177916 -0.001087329 0.007544755 0.001033638 -0.008003454 0.008689824 0.006233525 0.004647777 -0.006399205 0.001566100 -0.002389420 0.006552339 0.001864374 0.001589955 -0.004277581 -0.003347190 -0.002372682 -0.004392151 -0.000746982 0.004205266 0.012425671 0.004853543 -0.002471707 -0.003592704 -0.007093974 -0.001159280 -0.002627773 0.005636392 0.000880894 -0.006307001 0.000391249 -0.000225023 -0.010487515 -0.013560218 -0.002748023 0.045355105 0.010249757 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -554.069084602645 -554.069093771278 -0.000009168633 -554.069093607689 0.000000163589 -554.069093797253 -0.000000189564 -554.069093801534 -0.000000004281 -554.069093803475 -0.000000001940 -554.069093803528 -0.000000000053 -554.069093803544 -0.000000000016 -554.069093804 8 5.513433617900e+02 -2.635294810718e+03 8.588105304641e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 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 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 -18.818957 -18.715086 -14.007331 -9.990090 -9.987512 -9.924403 -9.923295 -9.922998 -9.922160 -9.910087 -9.909710 -9.880738 -0.993254 -0.928132 -0.826643 -0.786753 -0.703698 -0.683494 -0.670225 -0.587819 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13225 0.85953 0.93924 0.90468 1.16871 1.29980 0.99886 0.43809 0.52364 0.24191 1.13251 0.85922 0.96954 0.86167 1.26944 1.06058 1.04994 0.43661 0.40056 0.26230 1.15917 0.83112 0.82497 0.72119 0.96606 1.13840 1.00569 0.12169 0.45274 0.17429 1.17432 0.81388 0.74991 0.48342 0.90013 0.81828 0.89714 -0.02785 0.21944 -0.13679 1.17431 0.81433 0.73309 0.61660 0.75721 0.90428 0.97325 0.05090 0.12519 0.19803 1.17452 0.81403 0.78804 0.22907 0.89141 0.75606 0.84475 0.08801 0.16641 0.06943 1.17447 0.81386 0.77106 0.35661 0.89322 0.80918 0.81791 -0.02775 0.18437 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2746 -0.6671 -4.7964 5.3501 -59.5496 -73.6559 -66.5379 -2.9986 -2.4450 2.5613 7.0315 -7.0747 0.0432 -2.9986 -2.4450 2.5613 -25.1025 -33.1459 -57.9344 1.3397 -8.4721 -17.9808 -34.7535 -13.7194 -6.6937 -6.5223 -2244.3808 -195.5412 -558.8579 22.2596 35.3301 88.1651 -54.9583 32.8240 -30.7292 -457.6054 -497.1789 -136.2440 -1.5081 10.5708 18.1465 0 -554.0690938 8.863E-9 6.333E-6 5.2277534,-5.2598782,0.0321249,-2.2294039,-1.8177711,1.9042609 C01 [X(C9H11N1O2)] -0.8949108 -0.2624657 -1.8870337 @ -0.000002632 -0.000006654 -0.000001800 0.000005922 -0.000005888 0.000001156 -0.000000043 0.000019205 -0.000017102 -0.000009947 0.000004134 0.000007765 0.000007415 0.000001908 0.000006514 0.000007256 -0.000010263 -0.000008427 -0.000007541 0.000007651 0.000000696 0.000013548 -0.000008348 -0.000000037 -0.000012686 -0.000000253 -0.000001750 0.000006703 -0.000002636 -0.000003193 -0.000007168 -0.000005789 -0.000001828 0.000000770 0.000001371 0.000012151 0.000007184 -0.000005461 -0.000000629 -0.000004582 0.000003107 -0.000005488 -0.000006152 -0.000001756 -0.000000895 0.000000703 -0.000006068 0.000001665 0.000002476 0.000003817 -0.000000864 -0.000001392 -0.000001610 0.000004807 -0.000000115 0.000001996 -0.000002236 -0.000001985 0.000004365 0.000003079 0.000001321 -0.000006864 0.000004620 0.000000043 -0.000001101 0.000004243 0.000000902 0.000015136 -0.000002448 154.10179999999997 AuxInfo=1/0/N:9,5,11,12,8,10,4,7,6,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OO1NC3CC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;s3;s2s3s4;s1s4;s4;s5;s7;s8;s10s11;s5;s5;s3;s8;s9;s9;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000078354 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:9,5,11,12,8,10,4,7,6,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OO1NC3CC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;s3;s2s3s4;s1s4;s4;s5;s7;s8;s10s11;s5;s5;s3;s8;s9;s9;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8575.inp" -scrdir="/scratch/" chk=000078354-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 000078354 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000087 0.000033 0.116251 0.035778 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.129075e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 671.0718090384 142 332 142 44 44 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 23 23 23 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 0 154.10179999999997 AuxInfo=1/0/N:9,5,11,12,8,10,4,7,6,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OO1NC3CC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;s3;s2s3s4;s1s4;s4;s5;s7;s8;s10s11;s5;s5;s3;s8;s9;s9;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.282162 0.000000 2.693385 2.327160 0.000000 2.444198 2.426419 2.474210 0.000000 4.027795 2.836711 1.471184 3.854556 0.000000 3.010467 1.276274 1.379878 1.516418 2.488134 0.000000 1.417115 3.754823 2.999634 1.422894 4.469542 2.626876 0.000000 3.722969 2.791403 3.733944 1.419217 4.978552 2.490950 2.426933 0.000000 4.742259 3.620612 2.512817 4.680730 1.545551 3.395830 5.242176 5.753445 0.000000 2.450535 4.898598 4.411978 2.473724 5.882602 3.907214 1.414357 2.809831 6.614656 0.000000 4.236819 4.198722 4.942278 2.473566 6.277800 3.815305 2.819706 1.408159 7.026525 2.443951 0.000000 3.739362 5.076822 5.214567 2.858996 6.658618 4.370957 2.445662 2.438876 7.397114 1.410209 1.414572 0.000000 4.756098 2.423060 2.083380 4.059443 1.103285 2.567428 4.942336 4.951307 2.179603 6.320080 6.323864 6.909528 0.000000 4.236667 3.769989 2.102478 4.524205 1.106521 3.300744 4.919109 5.735113 2.191229 6.315537 6.971242 7.218124 1.791359 0.000000 1.860105 3.226173 1.026144 2.594399 2.178786 2.070144 2.586265 3.996647 3.023429 3.966239 5.006822 4.993131 2.998344 2.443249 0.000000 4.580954 2.356377 3.968418 2.140817 4.981086 2.595711 3.402228 1.095252 5.722857 3.904481 2.192791 3.445248 4.730249 5.827135 4.474757 0.000000 4.455300 4.351214 2.800269 4.897781 2.204071 3.848737 5.173679 6.087048 1.105485 6.493528 7.244645 7.419032 3.107699 2.562298 2.937089 6.232089 0.000000 4.963592 3.249786 2.784565 4.480714 2.186345 3.243316 5.208142 5.363599 1.103511 6.512614 6.635626 7.133412 2.511714 3.103819 3.417071 5.226002 1.792041 0.000000 5.769054 4.369532 3.460353 5.700475 2.190370 4.332806 6.306165 6.727286 1.105864 7.692006 8.039739 8.462976 2.527281 2.526362 3.995405 6.599658 1.791102 1.790837 0.000000 2.682725 5.881659 5.086416 3.464277 6.532598 4.803176 2.181183 3.908178 7.220765 1.098360 3.440948 2.179114 7.085838 6.844261 4.459068 5.002723 6.955831 7.209584 8.295491 0.000000 5.331287 4.819108 5.886824 3.459943 7.153543 4.665771 3.914174 2.174996 7.879172 3.437839 1.094490 2.181751 7.087982 7.892382 6.037940 2.535789 8.166482 7.402981 8.859278 4.348401 0.000000 4.619305 6.143873 6.290970 3.954280 7.742353 5.466002 3.436014 3.436292 8.461467 2.171485 2.185579 1.095311 8.003059 8.277596 6.016686 4.362432 8.439895 8.186185 9.535313 2.502392 2.523442 0.000000 0.987944 5.258403 3.640859 3.278553 4.908428 3.991024 1.999044 4.424957 5.552460 2.497312 4.684850 3.900926 5.689666 5.005075 2.731708 5.371714 5.131533 5.814567 6.560184 2.298903 5.763218 4.604581 0.000000 C9H11NO2 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 0 154.10179999999997 AuxInfo=1/0/N:9,5,11,12,8,10,4,7,6,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OO1NC3CC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;s3;s2s3s4;s1s4;s4;s5;s7;s8;s10s11;s5;s5;s3;s8;s9;s9;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.9320124 0.5607440 0.4531727 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= 4465 NPrTT= 22863 LenC2= 4198 LenP2D= 14535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 7.11D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.807289918624 -553.671967429169 0.135322489454 -553.929334809275 -0.257367380105 -553.974819050431 -0.045484241156 -554.059856135714 -0.085037085283 -554.068226625093 -0.008370489379 -554.068870129110 -0.000643504017 -554.069008864678 -0.000138735569 -554.069020377836 -0.000011513157 -554.069087342472 -0.000066964636 -554.069087244523 0.000000097949 -554.069087471818 -0.000000227295 -554.069087533148 -0.000000061330 -554.069087560705 -0.000000027557 -554.069087561453 -0.000000000748 -554.069087561516 -0.000000000063 -554.069087561522 -0.000000000006 -554.069087562 17 5.513433034374e+02 -2.635294611599e+03 8.588104115621e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 939524096 MDV= 887896288 LenX= 887896288 LenY= 887875683 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015687. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.99D-15 1.39D-09 XBig12= 2.77D+02 9.10D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.99D-15 1.39D-09 XBig12= 1.02D+02 2.44D+00. 69 vectors produced by pass 2 Test12= 5.99D-15 1.39D-09 XBig12= 3.17D-01 7.02D-02. 69 vectors produced by pass 3 Test12= 5.99D-15 1.39D-09 XBig12= 1.47D-04 1.15D-03. 45 vectors produced by pass 4 Test12= 5.99D-15 1.39D-09 XBig12= 2.33D-08 1.70D-05. 5 vectors produced by pass 5 Test12= 5.99D-15 1.39D-09 XBig12= 1.74D-12 1.18D-07. 2 vectors produced by pass 6 Test12= 5.99D-15 1.39D-09 XBig12= 6.47D-16 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 328 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.375 3.984 119.048 -5.763 -1.232 57.059 262.227 9.348 269.864 -17.169 -5.278 83.546 (Enter /mnt/data/applications/G09/g09/l716.exe) PT796.400S 2017-06-13T11:24:32.000+02:00 -18.81896 -18.71509 -14.00734 -9.99009 -9.98751 -9.92441 -9.92329 -9.92300 -9.92216 -9.91009 -9.90971 -9.88074 -0.99325 -0.92813 -0.82665 -0.78675 -0.70370 -0.68349 -0.67023 -0.58782 -0.57954 -0.55109 -0.51965 -0.50889 -0.47117 -0.44037 -0.42595 -0.40443 -0.38936 -0.38613 -0.38100 -0.36205 -0.35512 -0.34160 -0.33093 -0.32130 -0.31780 -0.30404 -0.30258 -0.29414 -0.23325 -0.21436 -0.20105 -0.19211 -0.06802 -0.03957 0.01117 0.01893 0.07637 0.10123 0.11132 0.11428 0.11784 0.13107 0.13435 0.15206 0.16148 0.16560 0.17263 0.17814 0.19194 0.20496 0.20781 0.21476 0.22503 0.25001 0.25687 0.26662 0.26932 0.27967 0.28343 0.29135 0.31298 0.31746 0.32471 0.32982 0.34362 0.35573 0.36118 0.38208 0.38469 0.38844 0.39601 0.39694 0.42025 0.42816 0.44858 0.45896 0.47054 0.47927 0.50790 0.51850 0.54455 0.56038 0.59502 0.60226 0.61108 0.64627 0.65362 0.69641 0.70924 0.71518 0.73169 0.78899 0.80009 0.82400 0.87524 0.88496 0.89950 0.93367 0.96251 0.97288 0.97984 1.02462 1.04294 1.06900 1.08613 1.10278 1.11042 1.12561 1.14000 1.16450 1.20842 1.26681 1.27859 1.31717 1.44136 1.47072 1.69485 1.72797 22.26015 22.50344 22.53157 22.56584 22.58519 22.63143 22.65773 22.67514 22.76751 31.51917 41.49240 41.58223 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 O O N C C C C C C C C C H H H H H H H H H H H -0.506722 -0.302380 -0.395331 0.108243 -0.347201 0.178218 0.247025 -0.314054 -0.652137 -0.389860 -0.249340 -0.200704 0.251921 0.206741 0.365696 0.285536 0.203431 0.243823 0.212118 0.215455 0.234068 0.231584 0.373871 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.132851 -0.302380 -0.029635 0.108243 0.111461 0.178218 0.247025 -0.028518 0.007235 -0.174405 -0.015272 0.030880 0.00000 -8.00616800e-01 1.94553064e+00 6.68105519e-02 1.57375280e+02 3.98396432e+00 1.19047525e+02 -5.76302949e+00 -1.23207166e+00 5.70594128e+01 -18.0119 -7.5421 -3.0738 -0.0008 -0.0006 -0.0005 15.2471 52.8678 82.3445 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 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 7.5646 52.8557 82.3227 143.1474 167.5917 234.8597 249.2829 314.6685 322.6129 329.8622 369.3106 420.4682 458.3563 514.7431 527.3358 543.0328 641.0935 671.2431 711.6856 740.0785 752.5755 766.5850 802.0668 851.8614 855.6493 892.7645 957.3314 1001.7758 1025.4074 1047.6664 1072.9971 1089.5035 1149.9453 1153.4934 1158.7141 1171.1967 1215.7754 1281.7256 1290.1480 1294.8432 1354.6529 1382.5882 1390.9366 1431.6003 1456.2629 1468.6251 1478.0407 1481.1300 1534.5486 1573.6358 1611.1966 1618.6357 2982.7205 3002.7939 3067.5075 3083.5100 3100.2255 3109.8867 3140.8492 3153.3727 3170.6192 3461.7726 3595.4914 2.6020 5.4882 4.2113 4.6071 2.1076 1.4532 3.4106 5.2325 3.0912 1.2063 6.4362 3.3965 3.2430 4.4377 3.7976 7.2132 5.5627 4.1167 1.1264 1.8083 2.6137 1.7622 2.8743 2.8162 1.4402 2.1951 1.3484 1.3310 3.4445 2.3082 2.5905 1.9002 1.4642 1.7365 2.0899 1.0650 2.8683 2.5218 1.4830 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