Gaussian 09 GINC-KIMIK2019 CBGUSER 000222067 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.09539999999987 0 1 AuxInfo=1/0/N:16,12,13,14,9,11,10,15,8,7,2,4,6,3,5,1/E:(2,3)(6,7)(9,10)(12,13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1,15.1/rA:22OO1O1O1O1O1NNC3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s3s5;s4s6;;s7;s8;s9s11;s9s10;s10s11;s1s2s9;s1;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25963.inp" -scrdir="/scratch/" chk=000222067.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222067 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 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 1 1 2 3 4 5 6 7 8 9 9 9 10 10 11 11 12 13 14 16 16 16 15 16 15 7 8 7 8 10 11 12 13 15 13 14 12 14 17 18 19 20 21 22 1.3743 1.4567 1.2069 1.216 1.2167 1.2162 1.216 1.4865 1.4857 1.4012 1.4028 1.4888 1.4036 1.4015 1.4043 1.4013 1.1038 1.1043 1.1049 1.0961 1.0949 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 3 3 5 4 4 6 12 12 13 7 7 13 8 8 12 9 9 11 9 9 10 10 10 11 1 1 2 1 1 1 20 20 21 1 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 16 16 16 16 5 10 10 6 11 11 13 15 15 13 14 14 12 14 14 11 17 17 10 18 18 11 19 19 2 9 9 20 21 22 21 22 22 116.3658 126.0778 116.9821 116.9401 126.0092 116.9442 117.0466 120.6579 121.3023 118.0398 119.3345 119.2225 121.443 119.2549 119.2903 121.4549 119.0596 120.6305 120.3099 119.0632 120.5146 120.4222 118.3214 120.8261 120.8525 122.7854 109.7675 127.4471 102.2076 109.5896 109.5327 112.1047 112.1027 110.936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 15 15 15 3 3 5 5 4 4 6 6 13 13 15 15 12 12 15 15 12 12 13 13 7 7 14 14 7 7 13 13 8 8 14 14 8 8 12 12 1 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 14 2 9 20 21 22 13 14 13 14 12 14 12 14 11 17 11 17 10 18 10 18 1 2 1 2 9 18 9 18 11 19 11 19 9 17 9 17 10 19 10 19 -0.03 179.9781 179.5684 60.5132 -61.4039 0.008 -179.9921 -179.9926 0.0073 -0.0025 179.9973 179.9954 -0.0048 0.0033 -179.9971 -179.996 0.0036 -0.0013 179.9981 179.998 -0.0025 0.0245 -179.9669 -179.9748 0.0338 179.9992 -0.0003 -0.0007 179.9998 -179.9992 0.0012 0.0008 -179.9989 179.9965 -0.0031 -0.0033 179.9971 -179.9985 0.0011 0.0012 -179.9991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 132 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= 5886 NPrTT= 31230 LenC2= 5203 LenP2D= 17741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.74D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00547 0.00557 0.00914 0.00942 0.01593 0.01634 0.01714 0.02031 0.02044 0.02046 0.02049 0.02053 0.02064 0.02070 0.05834 0.09420 0.09534 0.10163 0.10655 0.15006 0.15915 0.15986 0.16000 0.16028 0.16048 0.17449 0.21396 0.23511 0.23577 0.24427 0.24988 0.25000 0.25000 0.25000 0.25001 0.25027 0.25216 0.27511 0.30858 0.33195 0.33207 0.33337 0.33876 0.34109 0.34242 0.34258 0.36135 0.38438 0.41264 0.42675 0.44642 0.45214 0.45349 0.46151 0.50049 0.61985 0.96950 0.97109 0.97187 1.01020 RFO step: Lambda=-3.72534572D-08. 1 2 0.00009109 0.00000001 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2.62444 2.80709 2.36733 2.43314 2.43439 2.43412 2.43358 2.82132 2.82062 2.67259 2.67330 2.83369 2.65940 2.65989 2.66137 2.65939 2.06403 2.06749 2.06539 2.07511 2.08328 2.08332 2.02024 2.17880 2.05231 2.05207 2.17762 2.05233 2.05323 2.10029 2.12691 2.05598 2.07695 2.06704 2.13919 2.07430 2.06752 2.14137 2.07072 2.11099 2.10148 2.07344 2.10019 2.10955 2.04136 2.12044 2.12139 2.16360 1.94617 2.17341 1.82739 1.91917 1.91905 1.94377 1.94341 1.90975 0.00027 -3.14099 3.13556 1.04567 -1.05822 -0.00002 3.14154 -3.14154 0.00003 0.00117 -3.14038 -3.14034 0.00130 0.00034 -3.14123 -3.14146 0.00016 0.00021 -3.14149 -3.14118 0.00030 -0.00439 3.13753 3.13700 -0.00426 3.14093 -0.00055 -0.00063 3.14107 -3.14110 0.00059 0.00046 -3.14104 3.14112 -0.00049 -0.00052 3.14105 -3.14152 -0.00002 0.00013 -3.14156 -0.00004 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 0.00005 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00002 0.00000 -0.00002 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 -0.00001 -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 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00004 0.00002 0.00001 -0.00004 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00005 -0.00005 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 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 -0.00010 0.00012 0.00001 0.00002 0.00003 0.00003 0.00002 -0.00020 -0.00022 -0.00003 -0.00002 0.00022 0.00006 -0.00001 0.00005 0.00000 0.00002 0.00001 0.00003 0.00000 0.00002 0.00002 -0.00005 -0.00006 0.00001 0.00005 -0.00008 0.00002 0.00006 0.00004 0.00003 -0.00007 0.00007 0.00010 -0.00017 0.00007 0.00009 -0.00017 0.00003 -0.00002 -0.00001 0.00004 -0.00001 -0.00002 0.00022 -0.00012 -0.00011 0.00011 0.00002 -0.00013 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00002 -0.00006 0.00007 -0.00004 -0.00003 -0.00005 -0.00005 -0.00004 0.00004 0.00005 0.00000 -0.00001 -0.00004 -0.00005 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00013 -0.00001 0.00012 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00012 0.00011 0.00000 0.00001 0.00002 0.00002 0.00001 -0.00023 -0.00024 -0.00004 -0.00003 0.00018 0.00005 0.00000 0.00005 0.00001 0.00003 0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00009 0.00003 0.00006 -0.00012 0.00005 0.00007 0.00005 0.00001 -0.00006 0.00007 0.00011 -0.00018 0.00008 0.00010 -0.00018 0.00004 -0.00002 -0.00002 0.00004 -0.00001 -0.00002 0.00023 -0.00012 -0.00011 0.00010 0.00001 -0.00011 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00004 -0.00005 0.00005 -0.00004 -0.00002 -0.00006 -0.00005 -0.00004 0.00004 0.00005 0.00006 0.00005 -0.00009 -0.00011 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00011 0.00000 0.00010 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 2.62432 2.80719 2.36732 2.43315 2.43441 2.43414 2.43359 2.82109 2.82039 2.67254 2.67326 2.83387 2.65945 2.65989 2.66142 2.65939 2.06405 2.06751 2.06542 2.07511 2.08328 2.08333 2.02022 2.17871 2.05234 2.05213 2.17750 2.05238 2.05331 2.10034 2.12692 2.05592 2.07702 2.06715 2.13901 2.07437 2.06762 2.14119 2.07076 2.11097 2.10146 2.07347 2.10018 2.10953 2.04159 2.12032 2.12127 2.16370 1.94618 2.17330 1.82737 1.91916 1.91904 1.94377 1.94341 1.90979 0.00022 -3.14094 3.13552 1.04565 -1.05828 -0.00007 3.14150 -3.14150 0.00008 0.00123 -3.14033 -3.14044 0.00119 0.00035 -3.14124 -3.14146 0.00013 0.00020 -3.14149 -3.14118 0.00031 -0.00439 3.13764 3.13699 -0.00416 3.14095 -0.00055 -0.00063 3.14106 -3.14111 0.00057 0.00047 -3.14103 3.14111 -0.00049 -0.00052 3.14107 -3.14151 -0.00001 0.00012 -3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000013 0.000277 0.000091 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.256025e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 4 5 6 7 8 9 9 9 10 10 11 11 12 13 14 16 16 16 15 16 15 7 8 7 8 10 11 12 13 15 13 14 12 14 17 18 19 20 21 22 1.3888 1.4854 1.2527 1.2876 1.2882 1.2881 1.2878 1.493 1.4926 1.4143 1.4146 1.4995 1.4073 1.4076 1.4083 1.4073 1.0922 1.0941 1.093 1.0981 1.1024 1.1024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 15 3 3 5 4 4 6 12 12 13 7 7 13 8 8 12 9 9 11 9 9 10 10 10 11 1 1 2 1 1 1 20 20 21 1 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 16 16 16 16 5 10 10 6 11 11 13 15 15 13 14 14 12 14 14 11 17 17 10 18 18 11 19 19 2 9 9 20 21 22 21 22 22 115.7513 124.8363 117.5884 117.5752 124.7685 117.5899 117.6416 120.338 121.863 117.799 119.0007 118.4329 122.5664 118.8484 118.46 122.6915 118.6434 120.9506 120.4059 118.7992 120.3323 120.8685 116.9614 121.4921 121.5465 123.9652 111.5073 124.5275 104.7018 109.9605 109.9535 111.3701 111.3493 109.4208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 15 15 15 3 3 5 5 4 4 6 6 13 13 15 15 12 12 15 15 12 12 13 13 7 7 14 14 7 7 13 13 8 8 14 14 8 8 12 1 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 15 15 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 2 9 20 21 22 13 14 13 14 12 14 12 14 11 17 11 17 10 18 10 18 1 2 1 2 9 18 9 18 11 19 11 19 9 17 9 17 10 19 10 0.0155 -179.9655 179.6544 59.9124 -60.6317 -0.0013 179.9969 -179.9967 0.0015 0.0668 -179.9304 -179.9284 0.0744 0.0196 -179.9791 -179.9924 0.0089 0.0122 -179.9943 -179.9763 0.0172 -0.2516 179.7675 179.7367 -0.2442 179.9618 -0.0317 -0.0363 179.9702 -179.9715 0.0337 0.0266 -179.9681 179.9731 -0.0282 -0.0298 179.9688 -179.9958 -0.001 0.0072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.09539999999987 AuxInfo=1/0/N:16,12,13,14,9,11,10,15,8,7,2,4,6,3,5,1/E:(2,3)(6,7)(9,10)(12,13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1,15.1/rA:22OO1O1O1O1O1NNC3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s3s5;s4s6;;s7;s8;s9s11;s9s10;s10s11;s1s2s9;s1;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267532 0.000000 6.316611 5.030189 0.000000 4.741100 6.291730 7.020118 0.000000 7.068701 6.405380 2.167843 6.228854 0.000000 6.158662 7.137131 6.231217 2.167597 4.859509 0.000000 6.101732 5.244826 1.215963 6.038283 1.216223 5.070282 0.000000 4.987454 6.136514 6.038279 1.216652 5.067566 1.216000 4.983027 0.000000 2.342887 2.420369 4.130761 4.126768 4.726032 4.725563 3.778267 3.775894 0.000000 4.760980 4.296252 2.308356 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 1.13233 0.85934 0.94725 0.88340 1.00633 1.18104 1.25595 0.18033 0.36380 0.47335 1.13246 0.85920 0.97438 0.84055 1.28342 1.10977 1.01527 0.39416 0.22679 0.36192 1.13261 0.85891 0.98446 0.90590 1.33705 0.97041 1.04005 0.40044 0.18425 0.34659 1.13261 0.85891 0.98417 0.90548 1.12141 1.18640 1.04020 0.27588 0.31123 0.34739 1.13261 0.85891 0.98414 0.90718 0.97425 1.33332 1.04015 0.18614 0.39832 0.34677 1.13261 0.85891 0.98418 0.90714 0.94606 1.36192 1.03965 0.17097 0.41352 0.34626 1.15948 0.83052 0.90102 0.55510 1.00076 1.00001 0.98760 0.12042 0.11969 0.28964 1.15948 0.83052 0.90082 0.55656 0.97408 1.02698 0.98723 0.05629 0.18405 0.28943 1.17431 0.81385 0.75623 0.45620 0.90593 0.92965 0.79452 -0.07869 -0.30386 0.23567 1.17436 0.81389 0.76790 0.35982 0.87568 0.87291 0.84064 -0.16533 -0.17891 0.23128 1.17436 0.81388 0.76697 0.36162 0.94878 0.79980 0.84105 -0.28551 -0.06262 0.23243 1.17438 0.81387 0.75570 0.62292 0.94580 0.95742 0.70769 0.12760 0.18441 0.17881 1.17438 0.81389 0.75522 0.62095 0.91570 0.98654 0.70936 0.15836 0.19672 0.17943 1.17436 0.81394 0.75474 0.61557 0.98452 0.91561 0.72061 0.17617 0.16781 0.18107 1.17448 0.81384 0.80347 0.18830 0.90634 0.84230 0.75450 0.07359 0.09538 0.15974 1.17434 0.81429 0.75471 0.66838 0.66941 0.98849 0.98722 0.05264 0.19069 0.19697 0.49519 0.17528 0.49543 0.18239 0.49195 0.17504 0.51355 0.24693 0.51243 0.24087 0.51251 0.24091 -4.5931 -0.5535 -0.1699 4.6295 -87.4632 -115.9457 -86.8820 2.0726 0.1775 -0.6382 9.3004 -19.1821 9.8816 2.0726 0.1775 -0.6382 -117.5396 13.0511 9.3049 -16.5830 -31.6403 -2.4426 7.2530 -0.3902 3.5646 -1.7568 -2699.7914 -2365.6147 -90.3832 4.4112 -38.1226 22.9653 -34.4872 -48.5599 -22.8741 -986.2964 -490.6729 -327.3874 -10.9134 -21.1541 -4.7954 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.09539999999987 AuxInfo=1/0/N:16,12,13,14,9,11,10,15,8,7,2,4,6,3,5,1/E:(2,3)(6,7)(9,10)(12,13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1,15.1/rA:22OO1O1O1O1O1NNC3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s3s5;s4s6;;s7;s8;s9s11;s9s10;s10s11;s1s2s9;s1;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332831 0.000000 6.393775 4.994710 0.000000 4.835876 6.388552 7.159625 0.000000 7.197684 6.454871 2.282925 6.333174 0.000000 6.316731 7.244065 6.334214 2.282549 4.875228 0.000000 6.157699 5.216705 1.287564 6.111222 1.288082 5.095746 0.000000 5.073389 6.185532 6.110733 1.288223 5.094083 1.287796 4.984253 0.000000 2.388371 2.438729 4.187053 4.183915 4.809334 4.808142 3.793435 3.790961 0.000000 4.817117 4.283359 2.380612 4.780066 2.380877 4.168203 1.492979 3.766714 2.428957 0.000000 4.164853 4.865150 4.779801 2.380854 4.166678 2.381145 3.766783 1.492610 2.427575 2.399550 0.000000 2.756769 3.704883 5.026850 2.770275 5.028215 3.648049 4.299956 2.497959 1.414272 2.806978 1.408337 0.000000 3.686432 2.877702 2.773007 5.023478 3.648373 5.026362 2.499347 4.296556 1.414648 1.407294 2.803948 2.454078 0.000000 5.050305 5.139307 3.643333 3.643665 2.761095 2.762388 2.492250 2.492054 2.846944 1.407553 1.407286 2.470792 2.468636 0.000000 1.388794 1.252736 5.089047 5.160884 6.127137 6.168478 4.993931 5.045060 1.499525 3.787735 3.820697 2.547109 2.495683 4.345824 0.000000 1.485446 2.750354 7.494692 6.152728 8.534226 7.769801 7.424929 6.510154 3.761139 6.168506 5.649694 4.241400 4.925589 6.511477 2.434725 0.000000 2.422018 4.038341 6.098538 2.438804 6.093848 3.983216 5.392096 2.706097 2.186788 3.899123 2.175653 1.092236 3.448834 3.453491 2.788016 3.816251 0.000000 4.053454 2.563364 2.451939 6.094903 3.994180 6.096005 2.717308 5.390615 2.182077 2.181142 3.898005 3.446353 1.094068 3.456824 2.693751 5.059151 4.356404 0.000000 6.116657 6.210904 3.993205 3.994847 2.444799 2.447675 2.716186 2.717222 3.939901 2.187012 2.187339 3.462182 3.460009 1.092958 5.438713 7.586301 4.356086 4.360671 0.000000 2.059205 3.812822 8.396729 6.069585 9.255080 7.920892 8.213420 6.635234 4.446480 6.874223 5.998248 4.617149 5.731661 7.027174 3.309856 1.098103 3.949078 5.996821 8.065647 0.000000 2.130714 2.730113 7.547684 6.777576 8.738125 8.297976 7.588037 7.064199 4.107733 6.420604 6.126522 4.745566 5.128095 6.883000 2.723206 1.102422 4.431904 5.122092 7.961919 1.817528 0.000000 2.130642 2.739480 7.559183 6.770034 8.745783 8.294013 7.596747 7.059669 4.111127 6.426729 6.125340 4.743773 5.135477 6.885405 2.728292 1.102445 4.425928 5.132835 7.964075 1.817322 1.799706 0.000000 0.5616529 0.3950562 0.2322730 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= 166 166 166 166 166 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 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= 5886 NPrTT= 31230 LenC2= 5184 LenP2D= 17610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.24D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 166 166 166 166 166 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -867.589449347843 -867.625383419774 -0.035934071932 -862.650525419573 4.974858000202 -867.631164659757 -4.980639240185 -867.933363601258 -0.302198941501 -867.833043883409 0.100319717849 -868.021839934641 -0.188796051232 -868.067201502646 -0.045361568005 -868.079314657923 -0.012113155277 -868.082673460000 -0.003358802077 -868.082723225015 -0.000049765015 -868.082728486199 -0.000005261184 -868.082744850073 -0.000016363874 -868.082747244875 -0.000002394802 -868.082751105472 -0.000003860597 -868.082655715356 0.000095390116 -868.082654829463 0.000000885893 -868.082655905722 -0.000001076259 -868.082655975711 -0.000000069989 -868.082656023140 -0.000000047429 -868.082656038768 -0.000000015628 -868.082656040023 -0.000000001255 -868.082656040156 -0.000000000133 -868.082656040209 -0.000000000053 -868.082656040238 -0.000000000029 -868.082656040 25 8.657739931457e+02 -4.156711760082e+03 1.361535726508e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.80707965e+00 -2.17768761e-01 -6.68311561e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.005571290 -0.015417781 -0.000210018 -0.017222510 0.067867632 0.001109592 -0.030197569 0.094199672 0.001343378 -0.073735668 -0.065103321 -0.004166120 0.094029551 -0.031232552 0.002428824 0.096780797 -0.021516366 0.002778910 -0.051201371 -0.051628780 -0.003053379 -0.018210240 0.070279718 0.001138243 -0.000873578 0.005123316 0.000115157 -0.013069748 -0.009457396 -0.000694612 -0.006596138 0.015757520 0.000159560 -0.004474474 -0.016672888 -0.000564663 0.003063560 0.014466496 0.000466760 0.016617149 -0.004523578 0.000448635 0.018780725 -0.053033130 -0.000670499 -0.003565120 -0.007395503 -0.000373220 0.005627340 0.005534386 0.000331610 0.001195602 -0.006251234 -0.000119235 -0.006800053 0.001949466 -0.000178400 -0.006903244 0.000961772 -0.000190581 -0.004276759 0.003132178 -0.002849160 -0.004539542 0.002960374 0.002749218 0.096780797 0.030096555 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -868.112813258556 -868.112871668852 -0.000058410296 -868.112871045394 0.000000623459 -868.112872152904 -0.000001107510 -868.112872203425 -0.000000050521 -868.112872223982 -0.000000020557 -868.112872235281 -0.000000011299 -868.112872235351 -0.000000000070 -868.112872235416 -0.000000000065 -868.112872235420 -0.000000000004 -868.112872235444 -0.000000000024 -868.112872235 11 8.645068246199e+02 -4.120502030888e+03 1.344388585614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.843778 -18.829845 -18.829815 -18.828898 -18.828768 -18.796078 -14.240780 -14.239788 -10.067670 -10.016939 -10.016721 -9.988173 -9.984988 -9.980898 -9.980329 -9.977268 -1.140440 -1.139482 -1.045061 -0.985846 -0.984960 -0.967271 -0.869361 -0.795339 -0.779873 -0.699794 -0.690054 -0.678438 -0.626168 -0.561513 -0.544042 -0.531332 -0.502825 -0.500692 -0.498675 -0.495677 -0.489583 -0.482491 -0.466664 -0.457180 -0.454034 -0.432706 -0.412356 -0.406317 -0.395441 -0.388504 -0.377300 -0.339038 -0.304849 -0.301787 -0.295096 -0.292243 -0.290938 -0.287867 -0.281910 -0.267830 -0.265993 -0.264213 -0.170075 -0.165941 -0.129676 -0.076228 -0.036699 0.004928 0.022328 0.048680 0.055779 0.068474 0.100529 0.105989 0.116218 0.120043 0.125626 0.130704 0.149533 0.154843 0.165446 0.179517 0.186933 0.195591 0.198119 0.217645 0.220652 0.230847 0.243620 0.245682 0.262889 0.263335 0.273043 0.278952 0.279283 0.285195 0.297379 0.322931 0.328138 0.338180 0.347945 0.351770 0.376451 0.383238 0.401703 0.406704 0.439875 0.452098 0.467383 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 1.13239 0.85929 0.95063 0.89538 0.99474 1.16933 1.25315 0.18846 0.36682 0.47188 1.13255 0.85912 0.97802 0.86145 1.28976 1.06966 1.01045 0.41890 0.23426 0.37447 1.13278 0.85879 0.99446 0.93019 1.32633 0.92389 1.03065 0.41871 0.20261 0.36191 1.13278 0.85879 0.99400 0.92979 1.09957 1.15075 1.03146 0.29928 0.32483 0.36312 1.13278 0.85879 0.99411 0.93124 0.92110 1.32849 1.03160 0.20120 0.41987 0.36259 1.13278 0.85879 0.99417 0.93117 0.89302 1.35707 1.03103 0.18647 0.43452 0.36199 1.15966 0.83046 0.89492 0.64564 0.97259 0.97325 0.96366 0.11289 0.11458 0.30920 1.15966 0.83046 0.89470 0.64722 0.94823 0.99788 0.96323 0.05635 0.17137 0.30905 1.17435 0.81388 0.75553 0.47413 0.89833 0.92333 0.78936 -0.08933 -0.28531 0.23765 1.17439 0.81392 0.76789 0.36609 0.87206 0.86387 0.83953 -0.17862 -0.18521 0.22970 1.17439 0.81392 0.76736 0.36712 0.94631 0.78873 0.84032 -0.27406 -0.09299 0.23004 1.17439 0.81388 0.75722 0.62067 0.94151 0.95753 0.70732 0.12972 0.18121 0.18006 1.17439 0.81389 0.75752 0.61953 0.90997 0.99004 0.70539 0.14616 0.19419 0.17716 1.17437 0.81394 0.75737 0.61404 0.98810 0.90981 0.71865 0.17077 0.15961 0.17891 1.17458 0.81387 0.80249 0.23317 0.88894 0.82988 0.74140 0.06639 0.08435 0.17004 1.17438 0.81430 0.75317 0.67795 0.66116 0.98124 0.98442 0.05730 0.19152 0.19970 0.49958 0.16855 0.49797 0.17124 0.49507 0.16349 0.51187 0.24523 0.50882 0.24087 0.50887 0.24093 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 O O O O O O N N C C C C C C C C H H H H H H -0.282082 -0.228651 -0.180330 -0.184383 -0.181767 -0.181005 0.023131 0.021838 0.308082 0.436362 0.438866 -0.463526 -0.488234 -0.485571 0.194887 -0.495133 0.331875 0.330792 0.341441 0.242903 0.250304 0.250202 0.00000 -2.01204263e+00 -2.22711614e-01 -7.60955351e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1141 -0.5661 -0.1934 5.1490 -86.2339 -118.2288 -87.5929 1.8817 0.3019 -0.7028 11.1180 -20.8770 9.7589 1.8817 0.3019 -0.7028 -138.2933 17.4389 9.1968 -21.9569 -31.4756 -3.2096 5.8446 0.2749 3.4543 -1.7101 -2694.5143 -2448.6114 -91.4542 4.3861 -34.1539 38.2366 -35.1234 -49.3933 -23.4052 -1021.2875 -507.6052 -339.2238 -11.6065 -21.0014 -1.9890 0 -868.1128722 6.0E-9 2.903E-5 8.265973,-15.5215099,7.255537,1.3989724,0.2244536,-0.5225433 C01 [X(C8H6N2O6)] -2.0120426 -0.2227116 -0.0760955 @ 0.000055154 0.000014619 -0.000000998 0.000017829 -0.000000988 -0.000003406 0.000012149 0.000002276 -0.000000500 0.000006975 -0.000016623 -0.000010865 0.000004178 0.000014476 -0.000001754 -0.000011009 -0.000014874 -0.000011025 -0.000041848 -0.000035256 0.000011398 -0.000003752 0.000063894 0.000021478 0.000071826 -0.000029133 0.000000037 0.000079722 0.000046330 0.000001683 0.000042794 -0.000081962 -0.000007862 -0.000004457 0.000041193 -0.000002662 -0.000029119 -0.000017786 -0.000001250 -0.000072604 0.000020672 -0.000002462 -0.000101557 -0.000009724 0.000009041 -0.000024175 0.000007921 -0.000000893 -0.000006998 -0.000006682 -0.000001269 -0.000001881 0.000005794 0.000002403 0.000006942 -0.000001040 -0.000000308 0.000001486 0.000000025 -0.000001215 -0.000000583 -0.000000514 -0.000003226 -0.000001073 -0.000002617 0.000003655 220.09539999999987 AuxInfo=1/0/N:16,12,13,14,9,11,10,15,8,7,2,4,6,3,5,1/E:(2,3)(6,7)(9,10)(12,13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1,15.1/rA:22OO1O1O1O1O1NNC3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s3s5;s4s6;;s7;s8;s9s11;s9s10;s10s11;s1s2s9;s1;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000222067 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H6N2O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.09539999999987 0 1 AuxInfo=1/0/N:16,12,13,14,9,11,10,15,8,7,2,4,6,3,5,1/E:(2,3)(6,7)(9,10)(12,13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1,15.1/rA:22OO1O1O1O1O1NNC3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s3s5;s4s6;;s7;s8;s9s11;s9s10;s10s11;s1s2s9;s1;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16164.inp" -scrdir="/scratch/" chk=000222067-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 000222067 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 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| 0.000106 0.000029 0.023848 0.004969 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.581663e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1043.4937038471 172 408 172 58 58 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 0 220.09539999999987 AuxInfo=1/0/N:16,12,13,14,9,11,10,15,8,7,2,4,6,3,5,1/E:(2,3)(6,7)(9,10)(12,13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1,15.1/rA:22OO1O1O1O1O1NNC3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s3s5;s4s6;;s7;s8;s9s11;s9s10;s10s11;s1s2s9;s1;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332830 0.000000 6.393774 4.994711 0.000000 4.835876 6.388552 7.159626 0.000000 7.197683 6.454872 2.282925 6.333175 0.000000 6.316732 7.244065 6.334215 2.282549 4.875228 0.000000 6.157699 5.216705 1.287564 6.111223 1.288082 5.095746 0.000000 5.073389 6.185532 6.110733 1.288224 5.094083 1.287797 4.984253 0.000000 2.388370 2.438729 4.187053 4.183916 4.809334 4.808143 3.793435 3.790961 0.000000 4.817117 4.283360 2.380612 4.780067 2.380877 4.168204 1.492979 3.766714 2.428958 0.000000 4.164853 4.865150 4.779801 2.380855 4.166678 2.381145 3.766784 1.492609 2.427575 2.399550 0.000000 2.756768 3.704883 5.026851 2.770276 5.028215 3.648050 4.299957 2.497959 1.414272 2.806979 1.408337 0.000000 3.686432 2.877702 2.773007 5.023478 3.648372 5.026362 2.499346 4.296556 1.414649 1.407293 2.803948 2.454078 0.000000 5.050305 5.139308 3.643334 3.643665 2.761095 2.762388 2.492251 2.492054 2.846945 1.407554 1.407287 2.470793 2.468636 0.000000 1.388794 1.252735 5.089047 5.160885 6.127137 6.168478 4.993931 5.045060 1.499524 3.787735 3.820697 2.547109 2.495683 4.345824 0.000000 1.485446 2.750354 7.494692 6.152728 8.534227 7.769802 7.424930 6.510154 3.761138 6.168507 5.649694 4.241399 4.925589 6.511477 2.434726 0.000000 2.422018 4.038341 6.098539 2.438805 6.093849 3.983217 5.392097 2.706097 2.186788 3.899124 2.175653 1.092236 3.448834 3.453492 2.788015 3.816251 0.000000 4.053454 2.563365 2.451939 6.094904 3.994179 6.096005 2.717307 5.390614 2.182077 2.181142 3.898005 3.446353 1.094068 3.456824 2.693750 5.059151 4.356404 0.000000 6.116656 6.210904 3.993205 3.994848 2.444799 2.447675 2.716186 2.717222 3.939901 2.187011 2.187339 3.462182 3.460008 1.092957 5.438713 7.586301 4.356086 4.360670 0.000000 2.059206 3.812821 8.396729 6.069585 9.255080 7.920893 8.213420 6.635234 4.446480 6.874223 5.998248 4.617148 5.731661 7.027174 3.309857 1.098103 3.949077 5.996821 8.065646 0.000000 2.130714 2.730113 7.547684 6.777577 8.738126 8.297977 7.588038 7.064199 4.107733 6.420605 6.126522 4.745566 5.128095 6.883000 2.723206 1.102422 4.431904 5.122093 7.961919 1.817528 0.000000 2.130642 2.739480 7.559183 6.770033 8.745784 8.294013 7.596747 7.059668 4.111126 6.426730 6.125339 4.743772 5.135477 6.885405 2.728292 1.102446 4.425927 5.132835 7.964075 1.817322 1.799706 0.000000 C8H6N2O6 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 0 220.09539999999987 AuxInfo=1/0/N:16,12,13,14,9,11,10,15,8,7,2,4,6,3,5,1/E:(2,3)(6,7)(9,10)(12,13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1,15.1/rA:22OO1O1O1O1O1NNC3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s3s5;s4s6;;s7;s8;s9s11;s9s10;s10s11;s1s2s9;s1;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.5616529 0.3950562 0.2322729 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= 5886 NPrTT= 31230 LenC2= 5184 LenP2D= 17610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.24D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 166 166 166 166 166 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -867.567182112338 -867.611109821109 -0.043927708771 -862.043843233696 5.567266587414 -867.553402224891 -5.509558991195 -867.885278507861 -0.331876282970 -867.859125944309 0.026152563552 -867.915182136801 -0.056056192492 -868.097390120335 -0.182207983535 -868.107361023030 -0.009970902694 -868.112716838931 -0.005355815901 -868.112941888850 -0.000225049919 -868.112924849028 0.000017039822 -868.112955530672 -0.000030681644 -868.112962722918 -0.000007192245 -868.112864188347 0.000098534571 -868.112815830533 0.000048357814 -868.112866627648 -0.000050797115 -868.112869481940 -0.000002854293 -868.112870140104 -0.000000658164 -868.112870191638 -0.000000051534 -868.112870203156 -0.000000011517 -868.112870205260 -0.000000002104 -868.112870206324 -0.000000001064 -868.112870206406 -0.000000000082 -868.112870206404 0.000000000002 -868.112870206 25 8.645068247269e+02 -4.120501939961e+03 1.344388541180e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383343. IVT= 109690 IEndB= 109690 NGot= 939524096 MDV= 828729526 LenX= 828729526 LenY= 828699501 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= 14878 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= 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280436. 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= 14878 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= 9.58D-15 1.45D-09 XBig12= 5.45D+02 1.14D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.58D-15 1.45D-09 XBig12= 1.23D+03 8.48D+00. 66 vectors produced by pass 2 Test12= 9.58D-15 1.45D-09 XBig12= 1.97D+00 2.08D-01. 66 vectors produced by pass 3 Test12= 9.58D-15 1.45D-09 XBig12= 2.26D-03 7.88D-03. 61 vectors produced by pass 4 Test12= 9.58D-15 1.45D-09 XBig12= 7.60D-07 1.44D-04. 22 vectors produced by pass 5 Test12= 9.58D-15 1.45D-09 XBig12= 6.10D-11 1.36D-06. 2 vectors produced by pass 6 Test12= 9.58D-15 1.45D-09 XBig12= 2.16D-14 2.29D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 349 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.059 0.905 159.313 0.019 -0.037 51.188 413.166 -16.270 381.335 0.053 -0.224 75.479 (Enter /mnt/data/applications/G09/g09/l716.exe) PT991S Fri Dec 1 05:09:46 2017 -18.84378 -18.82984 -18.82982 -18.82890 -18.82877 -18.79608 -14.24078 -14.23979 -10.06767 -10.01694 -10.01672 -9.98817 -9.98499 -9.98090 -9.98033 -9.97727 -1.14044 -1.13948 -1.04506 -0.98585 -0.98496 -0.96727 -0.86936 -0.79534 -0.77987 -0.69979 -0.69005 -0.67844 -0.62617 -0.56151 -0.54404 -0.53133 -0.50282 -0.50069 -0.49867 -0.49568 -0.48958 -0.48249 -0.46666 -0.45718 -0.45403 -0.43271 -0.41236 -0.40632 -0.39544 -0.38850 -0.37730 -0.33904 -0.30485 -0.30179 -0.29510 -0.29224 -0.29094 -0.28787 -0.28191 -0.26783 -0.26599 -0.26421 -0.17008 -0.16594 -0.12968 -0.07623 -0.03670 0.00493 0.02233 0.04868 0.05578 0.06848 0.10053 0.10599 0.11622 0.12004 0.12563 0.13070 0.14953 0.15484 0.16545 0.17952 0.18693 0.19559 0.19812 0.21764 0.22064 0.23084 0.24362 0.24568 0.26289 0.26333 0.27304 0.27895 0.27928 0.28519 0.29738 0.32293 0.32813 0.33818 0.34794 0.35177 0.37645 0.38323 0.40170 0.40670 0.43988 0.45210 0.46739 0.49375 0.49543 0.50771 0.51201 0.52426 0.52903 0.53111 0.54840 0.56597 0.60734 0.61517 0.62957 0.63308 0.63766 0.66049 0.66472 0.67819 0.69274 0.70824 0.72228 0.74129 0.74817 0.78250 0.79512 0.80241 0.81063 0.82965 0.85165 0.89301 0.92833 0.94931 0.97407 0.99677 1.02037 1.02226 1.04697 1.07277 1.07840 1.10877 1.17986 1.24687 1.26964 1.31699 1.37210 1.39739 1.52166 1.53744 1.62714 1.70455 1.71276 1.74891 22.19260 22.45554 22.48008 22.50457 22.55129 22.62780 22.63603 22.71760 31.30053 31.32867 41.41828 41.42362 41.47217 41.51706 41.52080 41.53957 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 O O O O O O N N C C C C C C C C H H H H H H -0.282086 -0.228657 -0.180329 -0.184383 -0.181767 -0.181005 0.023132 0.021841 0.308087 0.436363 0.438861 -0.463526 -0.488261 -0.485551 0.194897 -0.495131 0.331880 0.330800 0.341432 0.242907 0.250300 0.250197 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 O O O O O O N N C C C C C C C C -0.282086 -0.228657 -0.180329 -0.184383 -0.181767 -0.181005 0.023132 0.021841 0.308087 0.436363 0.438861 -0.131646 -0.157461 -0.144119 0.194897 0.248273 0.00000 2.01252944e+00 2.31119457e-01 -2.54232383e-03 1.78059056e+02 9.05494737e-01 1.59313096e+02 1.91852406e-02 -3.69459105e-02 5.11876940e+01 -4.7152 -0.0007 0.0006 0.0009 7.8781 8.1650 39.0494 49.5187 50.6219 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 38.9992 49.5086 50.6176 67.3498 91.7484 98.5976 143.2390 152.4560 197.1889 223.4957 235.7408 303.6207 307.9226 341.5221 353.2510 466.2863 476.7739 481.3779 503.2962 584.3875 637.6540 683.7991 684.5464 698.3377 724.6802 742.1935 744.9122 833.9863 868.0101 948.0610 975.0145 980.2002 987.4854 992.9823 1069.4754 1091.8034 1115.8837 1121.5558 1152.8986 1206.5486 1209.7690 1233.5263 1264.6010 1380.9490 1384.1462 1406.2803 1424.2485 1436.4801 1452.5109 1460.9127 1463.6048 1588.9692 1618.2491 1634.7308 3011.6007 3116.7221 3160.1502 3179.1862 3191.5605 3197.5674 3.3965 10.2436 14.1723 1.3559 5.3620 5.6579 13.5722 5.1709 4.9270 4.5412 6.0397 7.7140 6.6600 10.3308 11.6987 5.6695 5.5361 8.1084 9.3352 4.8867 6.4282 12.2418 8.0337 2.8369 9.1187 6.4834 9.7409 8.3972 11.3603 8.4073 1.4462 1.5827 6.2669 1.4052 1.4349 1.5109 1.2632 5.3661 1.5346 14.0956 10.8063 1.2315 6.1850 10.6311 10.0407 5.6897 1.2047 5.6066 1.0491 1.0682 3.8830 8.1371 8.1493 10.1830 1.0295 1.1050 1.1053 1.0927 1.0927 1.0930 0.0030 0.0148 0.0214 0.0036 0.0266 0.0324 0.1641 0.0708 0.1129 0.1336 0.1978 0.4190 0.3721 0.7099 0.8601 0.7263 0.7414 1.1070 1.3932 0.9833 1.5400 3.3725 2.2181 0.8151 2.8215 2.1042 3.1846 3.4411 5.0430 4.4522 0.8100 0.8959 3.6005 0.8163 0.9669 1.0611 0.9267 3.9770 1.2018 12.0899 9.3182 1.1040 5.8277 11.9449 11.3338 6.6295 1.4398 6.8162 1.3041 1.3432 4.9008 12.1046 12.5736 16.0332 5.5011 6.3245 6.5035 6.5073 6.5580 6.5845 1.1024 0.0086 0.0044 0.2028 2.1753 0.5318 3.3955 12.8148 0.0291 2.6003 8.9069 1.3966 10.1026 0.3725 4.0318 0.0191 0.2700 4.4748 3.9755 0.0056 2.1956 42.4018 25.5003 43.6815 0.0000 10.4245 6.6531 2.3569 18.4574 27.2276 17.5059 26.4930 1.0263 5.2141 97.5906 3.5677 0.0890 184.5108 52.3086 278.8756 266.8393 0.2703 94.1821 41.9668 136.1111 9.3291 38.4851 19.6627 17.0041 13.3771 19.7084 4.0721 12.4731 166.5896 26.6964 20.1398 10.1004 15.9335 25.4597 10.6836 8 8 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