Gaussian 09 GINC-KIMIK2068 CBGUSER 000035145 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 162.12709999999998 0 1 AuxInfo=1/0/N:11,9,10,7,8,4,12,13,5,6,3,1,2/E:(2,3)(4,5)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2/rA:22N2N2N2CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s1s2s4;s5;s5;s7;s8;s9s10;s1s3;s2s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29966.inp" -scrdir="/scratch/" chk=000035145.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035145 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 2 3 3 4 4 4 4 5 5 7 7 8 8 9 9 10 10 11 12 13 6 12 6 13 12 13 5 6 14 15 7 8 9 16 10 17 11 18 11 19 20 21 22 1.332 1.3427 1.3319 1.3427 1.3428 1.3428 1.4915 1.5156 1.0983 1.0984 1.3949 1.395 1.3948 1.0868 1.395 1.0868 1.3948 1.086 1.3949 1.0861 1.086 1.0829 1.083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 6 6 12 5 5 5 6 6 14 4 4 7 1 1 2 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 1 1 3 2 2 3 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 12 13 13 6 14 15 14 15 15 7 8 8 2 4 4 9 16 16 10 17 17 11 18 18 11 19 19 10 20 20 3 21 21 3 22 22 112.4272 112.4295 113.3679 113.9261 109.9085 109.9076 108.9643 108.9734 104.7518 119.9999 120.0044 119.9956 128.5127 115.7494 115.7378 120.0084 120.7402 119.2513 119.9919 120.7487 119.2594 119.9971 120.0049 119.9981 119.9995 120.0032 119.9973 120.0075 119.9988 119.9937 126.6328 116.6871 116.6801 126.6299 116.6853 116.6847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 13 13 6 6 13 13 12 12 6 6 14 14 15 15 5 5 14 14 15 15 4 4 8 8 4 4 7 7 5 5 16 16 5 5 17 17 7 7 18 18 8 8 19 19 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 12 12 6 6 13 13 12 12 13 13 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 2 4 3 21 1 4 3 22 1 21 2 22 7 8 7 8 7 8 1 2 1 2 1 2 9 16 9 16 10 17 10 17 11 18 11 18 11 19 11 19 10 20 10 20 9 20 9 20 0.0269 179.9905 -0.0216 179.9871 -0.0288 -179.9923 0.0258 -179.986 0.0199 -179.9888 -0.0222 179.9896 89.9993 -90.0251 -147.3977 32.5778 -32.6148 147.3608 90.0058 -90.0258 -33.1129 146.8555 -146.8698 33.0985 179.9832 -0.0902 0.0076 179.9342 -179.9821 0.0915 -0.0065 -179.9329 -0.0051 179.9712 -179.9327 0.0436 0.003 -179.9682 179.9304 -0.0407 0.0015 179.9948 -179.9748 0.0185 -0.0005 -179.9937 179.9707 -0.0225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 132 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= 4656 NPrTT= 24171 LenC2= 4366 LenP2D= 15368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.02D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00560 0.00879 0.01452 0.01608 0.01958 0.02155 0.02156 0.02156 0.02157 0.02157 0.02158 0.02160 0.02174 0.02449 0.02468 0.02482 0.04535 0.05294 0.06173 0.09676 0.13057 0.15469 0.16000 0.16000 0.16000 0.16000 0.16002 0.16039 0.17397 0.22000 0.22005 0.23108 0.23440 0.23648 0.24993 0.24997 0.27071 0.30910 0.32742 0.33869 0.34042 0.35185 0.35192 0.35270 0.35277 0.35350 0.35640 0.35882 0.42191 0.42482 0.46440 0.46468 0.46488 0.48107 0.51815 0.52610 0.55781 0.56590 0.58781 0.59009 RFO step: Lambda=-1.32662254D-06. 1 2 3 0.00088849 0.00000138 0.00000000 0.00000171 0.00000103 0.00000103 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.59989 2.57843 2.59988 2.57844 2.58629 2.58628 2.89701 2.85817 2.08344 2.08344 2.67890 2.67890 2.67051 2.07171 2.67052 2.07171 2.67257 2.07086 2.67256 2.07086 2.07070 2.06805 2.06805 2.01172 2.01172 1.98833 1.93152 1.92325 1.92326 1.88699 1.88697 1.91109 2.10197 2.10198 2.07901 2.16189 2.06052 2.06053 2.10236 2.08465 2.09617 2.10236 2.08465 2.09616 2.09717 2.09107 2.09494 2.09717 2.09107 2.09494 2.08826 2.09746 2.09746 2.19632 2.04544 2.04142 2.19632 2.04544 2.04142 0.01054 -3.10666 -0.00114 3.13810 -0.01055 3.10665 0.00115 -3.13813 -0.00700 3.13694 0.00699 -3.13691 1.55896 -1.55961 -2.63807 0.52654 -0.52719 2.63742 1.55919 -1.55945 -0.54865 2.61589 -2.61615 0.54840 -3.12794 0.00934 -0.00907 3.12822 3.12795 -0.00934 0.00907 -3.12821 0.00370 -3.13621 -3.13355 0.00972 -0.00371 3.13621 3.13355 -0.00972 0.00177 -3.13927 -3.14151 0.00064 -0.00177 3.13927 3.14151 -0.00064 -0.00024 0.00005 -0.00024 0.00005 -0.00003 -0.00003 0.00008 0.00008 0.00003 0.00003 0.00002 0.00002 0.00010 -0.00001 0.00010 -0.00001 0.00005 0.00000 0.00005 0.00000 0.00001 0.00000 0.00000 0.00010 0.00010 0.00002 -0.00005 0.00003 0.00003 0.00003 0.00003 -0.00008 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00002 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00010 0.00008 0.00002 -0.00010 0.00008 0.00002 0.00006 0.00005 -0.00012 0.00019 -0.00006 -0.00005 0.00012 -0.00019 0.00017 -0.00014 -0.00017 0.00014 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00003 0.00003 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 0.00016 0.00006 0.00016 0.00006 -0.00009 -0.00009 -0.00062 0.00005 0.00007 0.00007 -0.00005 -0.00006 -0.00013 0.00005 -0.00013 0.00005 -0.00004 0.00001 -0.00004 0.00001 0.00001 -0.00003 -0.00003 -0.00018 -0.00018 -0.00021 0.00064 -0.00023 -0.00023 -0.00023 -0.00023 0.00030 0.00001 0.00001 -0.00002 0.00006 -0.00002 -0.00002 0.00001 -0.00009 0.00008 0.00001 -0.00009 0.00008 0.00002 -0.00009 0.00007 0.00002 -0.00009 0.00007 -0.00004 0.00002 0.00002 0.00026 -0.00030 0.00003 0.00026 -0.00030 0.00003 -0.00023 -0.00106 -0.00145 0.00244 0.00024 0.00107 0.00143 -0.00243 0.00284 -0.00104 -0.00284 0.00102 0.00003 -0.00002 0.00000 -0.00006 0.00007 0.00001 0.00039 -0.00040 0.00043 -0.00035 0.00034 -0.00044 0.00006 -0.00013 0.00012 -0.00007 -0.00006 0.00013 -0.00012 0.00007 -0.00014 -0.00005 0.00005 0.00014 0.00014 0.00005 -0.00005 -0.00014 0.00016 0.00018 0.00007 0.00009 -0.00016 -0.00018 -0.00007 -0.00009 -0.00048 -0.00010 -0.00047 -0.00010 0.00012 0.00012 0.00108 0.00004 -0.00009 -0.00009 0.00007 0.00008 0.00027 -0.00010 0.00027 -0.00010 0.00009 -0.00001 0.00009 -0.00001 -0.00001 0.00004 0.00004 0.00042 0.00042 0.00039 -0.00112 0.00045 0.00045 0.00056 0.00055 -0.00088 -0.00006 -0.00006 0.00011 -0.00016 0.00007 0.00007 -0.00005 0.00026 -0.00021 -0.00005 0.00027 -0.00021 -0.00004 0.00018 -0.00014 -0.00004 0.00018 -0.00014 0.00008 -0.00004 -0.00004 -0.00054 0.00061 -0.00007 -0.00054 0.00061 -0.00007 0.00175 0.00270 -0.00080 0.00095 -0.00175 -0.00269 0.00080 -0.00094 -0.00005 -0.00179 0.00005 0.00178 -0.00010 0.00007 0.00016 0.00034 -0.00036 -0.00019 -0.00043 0.00046 -0.00065 0.00024 -0.00021 0.00068 0.00007 0.00033 -0.00010 0.00016 -0.00007 -0.00034 0.00010 -0.00016 0.00015 0.00003 -0.00011 -0.00023 -0.00015 -0.00003 0.00011 0.00023 -0.00021 -0.00032 -0.00008 -0.00019 0.00020 0.00031 0.00008 0.00019 -0.00032 -0.00003 -0.00031 -0.00004 0.00003 0.00003 0.00046 0.00009 -0.00001 -0.00001 0.00002 0.00002 0.00014 -0.00005 0.00014 -0.00005 0.00005 -0.00001 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00024 0.00024 0.00018 -0.00049 0.00021 0.00021 0.00032 0.00032 -0.00059 -0.00004 -0.00004 0.00008 -0.00010 0.00005 0.00005 -0.00004 0.00017 -0.00013 -0.00004 0.00017 -0.00013 -0.00002 0.00009 -0.00007 -0.00002 0.00009 -0.00007 0.00005 -0.00002 -0.00002 -0.00027 0.00032 -0.00005 -0.00027 0.00032 -0.00005 0.00152 0.00164 -0.00225 0.00339 -0.00151 -0.00163 0.00223 -0.00337 0.00279 -0.00283 -0.00278 0.00280 -0.00007 0.00005 0.00016 0.00028 -0.00030 -0.00018 -0.00004 0.00007 -0.00022 -0.00011 0.00013 0.00024 0.00013 0.00021 0.00001 0.00009 -0.00013 -0.00021 -0.00001 -0.00009 0.00002 -0.00002 -0.00006 -0.00009 -0.00002 0.00002 0.00006 0.00009 -0.00005 -0.00013 -0.00002 -0.00010 0.00005 0.00013 0.00002 0.00010 2.59957 2.57839 2.59957 2.57840 2.58632 2.58631 2.89747 2.85826 2.08343 2.08343 2.67892 2.67892 2.67065 2.07166 2.67066 2.07166 2.67262 2.07085 2.67262 2.07085 2.07070 2.06806 2.06806 2.01196 2.01196 1.98851 1.93103 1.92346 1.92347 1.88731 1.88730 1.91050 2.10192 2.10194 2.07909 2.16178 2.06058 2.06058 2.10232 2.08483 2.09603 2.10232 2.08483 2.09603 2.09715 2.09116 2.09487 2.09714 2.09116 2.09487 2.08831 2.09744 2.09744 2.19605 2.04576 2.04138 2.19605 2.04575 2.04138 0.01206 -3.10502 -0.00339 3.14149 -0.01206 3.10503 0.00338 -3.14149 -0.00420 3.13411 0.00421 -3.13411 1.55889 -1.55956 -2.63791 0.52682 -0.52749 2.63724 1.55915 -1.55938 -0.54887 2.61578 -2.61602 0.54863 -3.12781 0.00955 -0.00905 3.12830 3.12781 -0.00955 0.00906 -3.12830 0.00372 -3.13622 -3.13361 0.00963 -0.00373 3.13622 3.13360 -0.00963 0.00172 -3.13940 -3.14152 0.00054 -0.00172 3.13940 3.14152 -0.00054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000241 0.000066 0.003138 0.000889 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.407767e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 4 4 4 5 5 7 7 8 8 9 9 10 10 11 12 13 6 12 6 13 12 13 5 6 14 15 7 8 9 16 10 17 11 18 11 19 20 21 22 1.3758 1.3644 1.3758 1.3645 1.3686 1.3686 1.533 1.5125 1.1025 1.1025 1.4176 1.4176 1.4132 1.0963 1.4132 1.0963 1.4143 1.0958 1.4143 1.0958 1.0958 1.0944 1.0944 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 6 6 12 5 5 5 6 6 14 4 4 7 1 1 2 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 1 1 3 2 2 3 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 12 13 13 6 14 15 14 15 15 7 8 8 2 4 4 9 16 16 10 17 17 11 18 18 11 19 19 10 20 20 3 21 21 3 22 22 115.2631 115.2631 113.9229 110.6677 110.194 110.1944 108.1163 108.1157 109.4975 120.4338 120.4347 119.1186 123.867 118.0593 118.0595 120.4562 119.4418 120.1015 120.4564 119.4418 120.1013 120.1591 119.8096 120.0312 120.1589 119.8097 120.0313 119.6486 120.1755 120.1759 125.84 117.1951 116.9648 125.84 117.1949 116.965 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 12 12 6 6 13 13 6 6 13 13 12 12 6 6 14 14 15 15 5 5 14 14 15 15 4 4 8 8 4 4 7 7 5 5 16 16 5 5 17 17 7 7 18 18 8 8 19 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 6 12 12 6 6 13 13 12 12 13 13 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 2 4 3 21 1 4 3 22 1 21 2 22 7 8 7 8 7 8 1 2 1 2 1 2 9 16 9 16 10 17 10 17 11 18 11 18 11 19 11 19 10 20 10 20 9 20 9 0.6039 -177.9984 -0.0654 179.7999 -0.6042 177.9981 0.0661 -179.8014 -0.401 179.7334 0.4006 -179.7316 89.3218 -89.3593 -151.1501 30.1687 -30.2057 151.1132 89.3351 -89.3498 -31.4356 149.8795 -149.8942 31.4209 -179.218 0.5352 -0.5196 179.2335 179.2181 -0.5351 0.5197 -179.2335 0.2122 -179.6915 -179.5393 0.557 -0.2125 179.6913 179.5391 -0.5571 0.1014 -179.8667 -179.9951 0.0369 -0.1013 179.8668 179.9952 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.12709999999998 AuxInfo=1/0/N:11,9,10,7,8,4,12,13,5,6,3,1,2/E:(2,3)(4,5)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2/rA:22N2N2N2CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s1s2s4;s5;s5;s7;s8;s9s10;s1s3;s2s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.399500 0.000000 2.399458 2.399494 0.000000 2.413563 2.413326 4.172114 0.000000 3.253242 3.253188 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134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15980 0.83018 0.90299 0.71469 0.94954 1.10188 0.88809 0.06845 0.18056 0.17583 1.15980 0.83018 0.90299 0.71464 0.94955 1.10185 0.88816 0.06845 0.18040 0.17594 1.15980 0.83027 0.90337 0.70414 1.06185 0.94112 0.93008 0.27917 -0.12286 0.27980 1.17415 0.81408 0.72231 0.73451 0.86956 0.96689 0.89278 0.06673 0.23645 0.16182 1.17436 0.81395 0.76000 0.34822 0.86150 0.93411 0.81337 -0.04008 -0.21785 0.08149 1.17442 0.81398 0.78998 0.31131 0.88181 0.87855 0.79685 0.01103 0.13518 0.13833 1.17436 0.81402 0.75380 0.53020 0.88363 0.93870 0.81190 0.11995 0.17351 0.19718 1.17436 0.81402 0.75380 0.53033 0.88355 0.93868 0.81185 0.11997 0.17353 0.19724 1.17438 0.81412 0.75652 0.50468 0.88060 0.94047 0.80394 0.07976 0.09503 0.18173 1.17438 0.81412 0.75652 0.50480 0.88053 0.94041 0.80389 0.07987 0.09497 0.18177 1.17438 0.81414 0.75585 0.51652 0.89369 0.91985 0.81201 0.17586 -0.03347 0.21486 1.17442 0.81412 0.79302 0.44251 0.84578 0.96227 0.77427 0.17979 0.17360 0.18138 1.17442 0.81412 0.79301 0.44259 0.84575 0.96228 0.77420 0.17978 0.17359 0.18136 0.51179 0.25612 0.51176 0.25615 0.51932 0.22829 0.51931 0.22830 0.52066 0.24811 0.52063 0.24818 0.52057 0.24586 0.52067 0.21504 0.52063 0.21512 -0.5126 -0.0004 0.2385 0.5654 -75.0688 -71.1132 -75.9139 0.0003 5.0111 0.0013 -1.0368 2.9187 -1.8819 0.0003 5.0111 0.0013 -31.5176 -0.0110 6.7829 -0.0196 0.0028 -7.2918 -0.6812 0.0052 -8.5087 -0.0064 -2850.8878 -510.6426 -312.1284 0.0211 148.4556 -0.0206 0.0095 3.4144 -0.0050 -464.2133 -539.3912 -139.1105 -0.0209 -17.3326 0.0242 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12709999999998 AuxInfo=1/0/N:11,9,10,7,8,4,12,13,5,6,3,1,2/E:(2,3)(4,5)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2/rA:22N2N2N2CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s1s2s4;s5;s5;s7;s8;s9s10;s1s3;s2s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.428016 0.000000 2.433432 2.433432 0.000000 2.477508 2.477506 4.268279 0.000000 3.284036 3.284172 4.994637 1.533034 0.000000 1.375801 1.375797 2.756250 1.512480 2.504902 0.000000 4.356708 3.612086 5.576020 2.561545 1.417615 3.348368 0.000000 3.612363 4.357237 5.576609 2.561554 1.417611 3.348716 2.444401 0.000000 5.421441 4.843254 6.584390 3.862909 2.457152 4.586254 1.413175 2.823856 0.000000 4.843380 5.421945 6.584891 3.862917 2.457153 4.586511 2.823859 1.413176 2.445223 0.000000 5.628588 5.628813 7.039129 4.375213 2.842268 5.098395 2.450592 2.450590 1.414262 1.414260 0.000000 1.364445 2.726366 1.368606 3.704391 4.440947 2.314482 5.324588 4.769454 6.321885 5.861811 6.559557 0.000000 2.726366 1.364450 1.368601 3.704394 4.441043 2.314483 4.769018 5.325212 5.861517 6.322473 6.559738 2.294612 0.000000 2.581353 3.321916 4.738084 1.102510 2.175460 2.130762 3.421415 2.702543 4.599994 4.093426 4.871030 3.917563 4.413489 0.000000 3.321961 2.581276 4.738071 1.102511 2.175466 2.130754 2.702687 3.421310 4.093520 4.599918 4.871034 4.413511 3.917515 1.800684 0.000000 4.636006 3.309644 5.526762 2.757599 2.177005 3.414746 1.096304 3.436978 2.180129 3.920138 3.444147 5.499545 4.503914 3.746999 2.494678 0.000000 3.310380 4.636748 5.527817 2.757615 2.177001 3.415351 3.436978 1.096303 3.920135 2.180128 3.444143 4.504872 5.500504 2.494404 3.746826 4.340915 0.000000 6.325287 5.427387 7.237243 4.736957 3.447455 5.395815 2.176616 3.919699 1.095850 3.439600 2.179978 7.135936 6.399113 5.550641 4.793918 2.507794 5.015974 0.000000 5.427709 6.325948 7.238054 4.736967 3.447455 5.396201 3.919702 2.176617 3.439601 1.095849 2.179977 6.399690 7.136773 4.793776 5.550525 5.015978 2.507793 4.347237 0.000000 6.638400 6.638636 7.961255 5.470981 3.938031 6.158113 3.443987 3.443988 2.181459 2.181461 1.095768 7.506954 7.507149 5.946514 5.946516 4.350103 4.350104 2.513493 2.513499 0.000000 2.103378 3.820731 2.104522 4.577000 5.243594 3.305880 6.219520 5.333502 7.126364 6.367532 7.195524 1.094366 3.288225 4.610736 5.366930 6.494229 4.898669 7.983178 6.747346 8.092091 0.000000 3.820731 2.103380 2.104520 4.577001 5.243748 3.305879 5.333137 6.220211 6.367337 7.127072 7.195839 3.288228 1.094366 5.366885 4.610659 4.897722 6.495222 6.746842 7.984151 8.092438 4.190163 0.000000 1.8622794 0.4561367 0.4265652 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= 145 145 145 145 146 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 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= 4656 NPrTT= 24171 LenC2= 4372 LenP2D= 15318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.14D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -549.774123499497 -549.823793269547 -0.049669770051 -549.935012451432 -0.111219181885 -549.942735748386 -0.007723296954 -549.948333009983 -0.005597261597 -549.948407105861 -0.000074095878 -549.948421115515 -0.000014009654 -549.948423285895 -0.000002170380 -549.948384002588 0.000039283306 -549.948384373347 -0.000000370759 -549.948384239175 0.000000134172 -549.948384478185 -0.000000239010 -549.948384480268 -0.000000002083 -549.948384480832 -0.000000000564 -549.948384480845 -0.000000000013 -549.948384480837 0.000000000008 -549.948384481 16 5.482844936535e+02 -2.691936332200e+03 8.873014022149e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 402653184 MDV= 341775252 LenX= 341775252 LenY= 341752907 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.01677856e-01 -1.45749435e-04 9.38346342e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.007594129 0.022180584 -0.005319367 0.007670008 -0.022265430 -0.005359669 0.015306369 -0.000058503 -0.009763265 0.011193024 0.000000771 0.021539786 0.006383555 0.000053556 0.002285105 -0.061453037 0.000063725 0.042054578 -0.000933408 -0.011567173 -0.001191738 -0.001088592 0.011482175 -0.001284740 -0.004558289 -0.009644293 -0.003198597 -0.004459714 0.009634082 -0.003141561 -0.011508488 0.000081353 -0.007447451 0.013010113 0.028682539 -0.009580870 0.013045760 -0.028700746 -0.009579289 0.002264617 0.006403130 -0.001523201 0.002278963 -0.006360731 -0.001563475 0.004409472 -0.004192619 0.002626209 0.004397532 0.004187031 0.002620241 -0.002988289 -0.005833317 -0.001621745 -0.002973468 0.005793910 -0.001607286 -0.005895961 -0.000001706 -0.003581693 0.004163996 0.007334678 -0.002689766 0.004141708 -0.007273016 -0.002672208 0.061453037 0.012923898 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -549.961564003966 -549.961669019369 -0.000105015402 -549.961669608258 -0.000000588889 -549.961670533523 -0.000000925265 -549.961551247412 0.000119286112 -549.961551542071 -0.000000294659 -549.961551516401 0.000000025670 -549.961551748719 -0.000000232318 -549.961551760635 -0.000000011916 -549.961551761028 -0.000000000393 -549.961551761081 -0.000000000052 -549.961551761084 -0.000000000004 -549.961551761 12 5.473348366050e+02 -2.671751495367e+03 8.778417962961e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 402653184 MDV= 341775252 LenX= 341775252 LenY= 341752907 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -14.033422 -14.033103 -14.033095 -10.006336 -9.995118 -9.995116 -9.924728 -9.918428 -9.909655 -9.909580 -9.909040 -9.908056 -9.908038 -0.962558 -0.849333 -0.845043 -0.782134 -0.719988 -0.676922 -0.659130 -0.637353 -0.597166 -0.549471 -0.533033 -0.513580 -0.484242 -0.461846 -0.426695 -0.417589 -0.406428 -0.399467 -0.389539 -0.375855 -0.372718 -0.347710 -0.325696 -0.319753 -0.315014 -0.311798 -0.301058 -0.291365 -0.232065 -0.229819 -0.225213 -0.221717 -0.102821 -0.100719 -0.040510 -0.039408 0.031257 0.088674 0.094830 0.103804 0.120771 0.121489 0.127229 0.134888 0.136863 0.144726 0.150656 0.157567 0.161312 0.183552 0.185325 0.192758 0.213542 0.217170 0.243059 0.247006 0.260045 0.265879 0.267783 0.282699 0.286631 0.299646 0.319432 0.319694 0.322760 0.330877 0.343667 0.345662 0.349745 0.358043 0.367661 0.371266 0.396946 0.398569 0.403312 0.412543 0.420965 0.430653 0.436085 0.458866 0.475127 0.482929 0.521157 0.524504 0.527381 0.547658 0.553603 0.594912 0.599960 0.605029 0.619737 0.623202 0.644933 0.668798 0.678551 0.717117 0.722849 0.737104 0.770737 0.781393 0.824746 0.830823 0.884017 0.914114 0.921149 0.928270 0.957919 0.990292 1.026651 1.066594 1.081664 1.125006 1.131823 1.161831 1.184231 1.231668 1.268514 1.302231 1.344253 1.367407 1.438408 1.482923 22.287377 22.426232 22.431327 22.459630 22.549643 22.550283 22.633885 22.658044 22.669712 22.773566 31.442714 31.449467 31.505671 22.046031 22.044626 22.045784 15.955863 15.955212 15.955254 15.956117 15.954715 15.956443 15.955423 15.956364 15.954285 15.955877 1.795716 2.074545 2.119492 1.495802 1.551070 1.606287 1.707458 1.777069 1.676305 1.435870 1.458907 1.692645 1.181606 1.030018 1.212569 1.263134 1.322850 1.389414 1.346604 1.189950 1.277634 1.266648 1.579136 1.282670 1.631032 1.475021 1.360623 1.546177 1.709092 1.282412 1.793810 1.443855 1.759462 1.807477 1.380836 1.462452 2.148345 1.464714 1.251262 1.475782 1.706651 1.634732 1.161237 1.206352 1.186613 1.186078 1.349223 1.280870 1.385948 1.324529 1.393782 1.342210 0.841029 1.260899 1.216794 1.778922 0.958184 2.317205 1.413622 1.328933 1.285527 1.266277 1.358517 1.822086 1.369866 2.257124 1.630194 1.903543 1.571831 1.595933 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15984 0.83021 0.89919 0.74021 0.92696 1.09714 0.88442 0.09625 0.21014 0.17420 1.15984 0.83021 0.89919 0.74021 0.92693 1.09708 0.88451 0.09621 0.21003 0.17436 1.15987 0.83025 0.90398 0.73084 1.03167 0.92757 0.94103 0.28721 -0.10406 0.28642 1.17420 0.81412 0.72268 0.74137 0.85375 0.96796 0.88628 0.06560 0.24526 0.15143 1.17443 0.81400 0.75703 0.39459 0.83898 0.92270 0.80865 -0.00968 -0.21796 0.07812 1.17456 0.81400 0.79081 0.34404 0.85656 0.84845 0.79326 0.02334 0.12560 0.12267 1.17440 0.81406 0.75347 0.54978 0.86946 0.92945 0.81052 0.11934 0.16347 0.19283 1.17440 0.81406 0.75347 0.54977 0.86945 0.92945 0.81052 0.11931 0.16351 0.19285 1.17442 0.81416 0.75623 0.51938 0.86542 0.93264 0.80430 0.08978 0.09120 0.17634 1.17442 0.81416 0.75623 0.51937 0.86543 0.93264 0.80430 0.08985 0.09114 0.17633 1.17442 0.81418 0.75574 0.53282 0.87977 0.90931 0.81225 0.17683 -0.03004 0.21298 1.17450 0.81417 0.79294 0.45746 0.82237 0.94749 0.77544 0.17861 0.15951 0.18393 1.17450 0.81417 0.79294 0.45746 0.82238 0.94752 0.77539 0.17861 0.15951 0.18393 0.50822 0.25599 0.50822 0.25598 0.51480 0.24047 0.51480 0.24049 0.51586 0.25761 0.51586 0.25760 0.51578 0.25492 0.51385 0.22726 0.51385 0.22726 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 N N N C C C C C C C C C C H H H H H H H H H -0.018559 -0.018576 0.005223 -0.622651 0.439132 0.106716 -0.376784 -0.376800 -0.223868 -0.223873 -0.238273 -0.306424 -0.306422 0.235784 0.235797 0.244731 0.244709 0.226531 0.226532 0.229301 0.258886 0.258886 0.00000 -3.33863982e-01 3.61435768e-05 1.17631519e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8486 0.0001 0.2990 0.8997 -75.4874 -70.9872 -76.0466 -0.0002 5.3294 0.0014 -1.3137 3.1865 -1.8728 -0.0002 5.3294 0.0014 -29.9895 -0.0038 7.2670 0.0605 0.0056 -10.3937 -2.7956 0.0097 -10.0163 -0.0070 -2832.4148 -523.3088 -354.4407 0.0079 156.2102 -0.0029 0.0125 10.4279 -0.0021 -462.0094 -546.0478 -146.1477 -0.0168 -19.8487 0.0338 0 -549.9615518 8.037E-9 1.4E-4 -0.976686,2.3691019,-1.3924159,-0.0001401,3.9623035,0.0010396 C01 [X(C10H9N3)] -0.333864 0.0000361 0.1176315 @ 0.000031719 -0.000346713 0.000242078 0.000031818 0.000345457 0.000239859 0.000092093 0.000001144 0.000320064 -0.000016522 -0.000000058 -0.000131966 -0.000077975 -0.000000503 -0.000069912 0.000144481 0.000001488 -0.000150004 0.000122467 -0.000004555 0.000083897 0.000123069 0.000005302 0.000084592 -0.000050902 -0.000069374 -0.000039064 -0.000051603 0.000068848 -0.000039495 -0.000031967 -0.000000136 -0.000005407 -0.000239678 0.000127735 -0.000476814 -0.000238140 -0.000129432 -0.000472475 0.000003330 -0.000037883 0.000108734 0.000003332 0.000038113 0.000108901 -0.000032994 -0.000009170 -0.000015298 -0.000033274 0.000009120 -0.000015460 -0.000010697 0.000003377 -0.000006109 -0.000010602 -0.000003324 -0.000006126 -0.000008775 0.000000288 -0.000008452 0.000125891 -0.000014443 0.000124866 0.000124929 0.000014722 0.000123591 162.12709999999998 AuxInfo=1/0/N:11,9,10,7,8,4,12,13,5,6,3,1,2/E:(2,3)(4,5)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2/rA:22N2N2N2CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s1s2s4;s5;s5;s7;s8;s9s10;s1s3;s2s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000035145 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H9N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 162.12709999999998 0 1 AuxInfo=1/0/N:11,9,10,7,8,4,12,13,5,6,3,1,2/E:(2,3)(4,5)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2/rA:22N2N2N2CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s1s2s4;s5;s5;s7;s8;s9s10;s1s3;s2s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13161.inp" -scrdir="/scratch/" chk=000035145-Freq.chk nprocshared=4 mem=3GB #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 000035145 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000480 0.000140 0.004126 0.001357 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.484146e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 696.6133385467 148 348 148 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 162.12709999999998 AuxInfo=1/0/N:11,9,10,7,8,4,12,13,5,6,3,1,2/E:(2,3)(4,5)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2/rA:22N2N2N2CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s1s2s4;s5;s5;s7;s8;s9s10;s1s3;s2s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.428015 0.000000 2.433432 2.433432 0.000000 2.477507 2.477506 4.268279 0.000000 3.284036 3.284172 4.994637 1.533034 0.000000 1.375800 1.375796 2.756249 1.512480 2.504903 0.000000 4.356707 3.612085 5.576020 2.561545 1.417614 3.348368 0.000000 3.612363 4.357237 5.576609 2.561554 1.417612 3.348716 2.444401 0.000000 5.421441 4.843254 6.584389 3.862910 2.457153 4.586254 1.413175 2.823856 0.000000 4.843379 5.421945 6.584891 3.862918 2.457153 4.586511 2.823859 1.413176 2.445224 0.000000 5.628588 5.628813 7.039129 4.375213 2.842268 5.098395 2.450592 2.450590 1.414262 1.414260 0.000000 1.364446 2.726365 1.368605 3.704391 4.440948 2.314482 5.324588 4.769455 6.321885 5.861811 6.559557 0.000000 2.726366 1.364450 1.368600 3.704394 4.441044 2.314482 4.769017 5.325212 5.861517 6.322473 6.559738 2.294611 0.000000 2.581352 3.321915 4.738083 1.102510 2.175459 2.130763 3.421414 2.702542 4.599994 4.093425 4.871029 3.917563 4.413489 0.000000 3.321961 2.581277 4.738071 1.102511 2.175465 2.130755 2.702686 3.421309 4.093520 4.599918 4.871034 4.413512 3.917515 1.800684 0.000000 4.636005 3.309644 5.526762 2.757599 2.177004 3.414746 1.096303 3.436978 2.180129 3.920138 3.444146 5.499545 4.503914 3.746998 2.494677 0.000000 3.310379 4.636747 5.527816 2.757615 2.177002 3.415352 3.436978 1.096303 3.920135 2.180128 3.444143 4.504872 5.500504 2.494404 3.746826 4.340915 0.000000 6.325287 5.427387 7.237243 4.736957 3.447454 5.395814 2.176616 3.919699 1.095849 3.439600 2.179978 7.135936 6.399113 5.550640 4.793918 2.507794 5.015974 0.000000 5.427709 6.325947 7.238054 4.736967 3.447455 5.396202 3.919701 2.176617 3.439601 1.095849 2.179977 6.399690 7.136773 4.793775 5.550525 5.015977 2.507794 4.347236 0.000000 6.638400 6.638636 7.961255 5.470981 3.938031 6.158113 3.443987 3.443988 2.181459 2.181462 1.095769 7.506954 7.507149 5.946513 5.946516 4.350103 4.350105 2.513493 2.513498 0.000000 2.103378 3.820731 2.104522 4.577000 5.243594 3.305881 6.219520 5.333502 7.126364 6.367531 7.195524 1.094366 3.288225 4.610736 5.366930 6.494228 4.898668 7.983178 6.747346 8.092091 0.000000 3.820731 2.103380 2.104520 4.577000 5.243748 3.305878 5.333136 6.220211 6.367337 7.127072 7.195839 3.288227 1.094366 5.366884 4.610659 4.897721 6.495222 6.746841 7.984151 8.092438 4.190163 0.000000 C10H9N3 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 0 162.12709999999998 AuxInfo=1/0/N:11,9,10,7,8,4,12,13,5,6,3,1,2/E:(2,3)(4,5)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2/rA:22N2N2N2CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s1s2s4;s5;s5;s7;s8;s9s10;s1s3;s2s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.8622795 0.4561368 0.4265652 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= 4656 NPrTT= 24171 LenC2= 4372 LenP2D= 15318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.14D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -549.803093961150 -549.842319480694 -0.039225519544 -549.944024233264 -0.101704752570 -549.954245956244 -0.010221722980 -549.961079007577 -0.006833051333 -549.961612210464 -0.000533202887 -549.961668290484 -0.000056080021 -549.961670066977 -0.000001776493 -549.961552257746 0.000117809231 -549.961552698763 -0.000000441017 -549.961552623065 0.000000075699 -549.961552749440 -0.000000126375 -549.961552752048 -0.000000002608 -549.961552752340 -0.000000000292 -549.961552752378 -0.000000000038 -549.961552752364 0.000000000014 -549.961552752 16 5.473348359423e+02 -2.671751545313e+03 8.778418180718e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 402653184 MDV= 341775008 LenX= 341775008 LenY= 341752663 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= 11026 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= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452395. 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= 11026 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= 6.72D-15 1.45D-09 XBig12= 2.58D+02 6.49D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.72D-15 1.45D-09 XBig12= 7.87D+01 2.13D+00. 66 vectors produced by pass 2 Test12= 6.72D-15 1.45D-09 XBig12= 4.54D-01 1.30D-01. 66 vectors produced by pass 3 Test12= 6.72D-15 1.45D-09 XBig12= 5.18D-04 6.12D-03. 50 vectors produced by pass 4 Test12= 6.72D-15 1.45D-09 XBig12= 1.07D-07 5.66D-05. 10 vectors produced by pass 5 Test12= 6.72D-15 1.45D-09 XBig12= 1.51D-11 6.68D-07. 2 vectors produced by pass 6 Test12= 6.72D-15 1.45D-09 XBig12= 1.85D-15 6.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 326 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.087 -0.008 123.940 -5.601 0.001 82.099 244.513 -0.027 277.208 -10.134 0.006 155.804 (Enter /mnt/data/applications/G09/g09/l716.exe) PT774.400S Mon May 8 12:11:48 2017 -14.03342 -14.03310 -14.03310 -10.00634 -9.99512 -9.99512 -9.92473 -9.91843 -9.90966 -9.90958 -9.90904 -9.90806 -9.90804 -0.96256 -0.84933 -0.84504 -0.78213 -0.71999 -0.67692 -0.65913 -0.63735 -0.59717 -0.54947 -0.53303 -0.51358 -0.48424 -0.46185 -0.42670 -0.41759 -0.40643 -0.39947 -0.38954 -0.37586 -0.37272 -0.34771 -0.32570 -0.31975 -0.31501 -0.31180 -0.30106 -0.29136 -0.23207 -0.22982 -0.22521 -0.22172 -0.10282 -0.10072 -0.04051 -0.03941 0.03126 0.08867 0.09483 0.10380 0.12077 0.12149 0.12723 0.13489 0.13686 0.14472 0.15066 0.15757 0.16131 0.18355 0.18532 0.19276 0.21354 0.21716 0.24306 0.24701 0.26004 0.26588 0.26778 0.28270 0.28663 0.29964 0.31943 0.31969 0.32276 0.33088 0.34367 0.34566 0.34974 0.35804 0.36766 0.37127 0.39694 0.39857 0.40331 0.41254 0.42096 0.43065 0.43608 0.45887 0.47513 0.48293 0.52115 0.52451 0.52738 0.54766 0.55360 0.59491 0.59996 0.60503 0.61974 0.62320 0.64493 0.66880 0.67855 0.71711 0.72286 0.73710 0.77074 0.78139 0.82475 0.83082 0.88402 0.91411 0.92115 0.92827 0.95792 0.99029 1.02665 1.06659 1.08166 1.12501 1.13182 1.16183 1.18423 1.23167 1.26851 1.30223 1.34425 1.36740 1.43841 1.48292 22.28738 22.42623 22.43133 22.45963 22.54964 22.55028 22.63389 22.65804 22.66971 22.77357 31.44271 31.44947 31.50567 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 N N N C C C C C C C C C C H H H H H H H H H -0.018549 -0.018565 0.005227 -0.622646 0.439144 0.106695 -0.376790 -0.376806 -0.223870 -0.223875 -0.238269 -0.306428 -0.306425 0.235783 0.235796 0.244732 0.244709 0.226532 0.226533 0.229300 0.258886 0.258886 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N N C C C C C C C C C C -0.018549 -0.018565 0.005227 -0.151067 0.439144 0.106695 -0.132058 -0.132096 0.002662 0.002658 -0.008970 -0.047542 -0.047539 0.00000 3.33282416e-01 -2.59279282e-05 1.19260682e-01 1.47087399e+02 -8.19793932e-03 1.23940340e+02 -5.60077049e+00 1.00595252e-03 8.20994847e+01 -25.4177 -9.4516 -6.2956 -2.9198 -0.0006 0.0005 0.0009 27.4463 49.7094 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 -23.0222 27.0712 49.7084 154.1334 229.6343 264.4427 327.4706 379.1444 400.7243 456.0169 474.4584 565.7897 616.1489 620.4908 667.1955 702.2085 752.9892 774.4700 822.4816 852.2719 859.0370 917.0798 920.8395 927.9076 940.4475 977.5413 988.8046 989.8006 996.5034 1026.6696 1065.7341 1100.6654 1111.6201 1165.4245 1173.0183 1188.3657 1198.6621 1242.4602 1272.7673 1305.6543 1329.1367 1378.0598 1383.2082 1407.9390 1440.5976 1453.5933 1458.6821 1480.4101 1485.5831 1594.7538 1610.8233 3033.4735 3103.2695 3123.0219 3127.5150 3139.4281 3148.9440 3162.8623 3165.0269 3167.0920 3.8714 5.2203 6.3616 7.6134 5.5012 5.0754 3.2924 1.8546 2.7921 4.4526 3.4863 5.2169 6.2984 3.6947 8.7665 1.8009 2.2766 3.2158 4.4407 1.2489 4.8381 1.9069 2.7751 2.5274 1.6596 1.3897 1.4968 5.9233 1.3331 2.2559 1.9331 1.8104 3.8390 3.6269 1.0673 1.1422 2.7452 1.9654 1.7511 2.2402 1.2638 1.3622 7.5407 2.0502 2.2578 1.1528 4.7910 2.4363 3.2791 6.1116 6.0840 1.0584 1.1045 1.0847 1.0879 1.0924 1.0967 1.0912 1.1017 1.0961 0.0012 0.0023 0.0093 0.1066 0.1709 0.2091 0.2080 0.1571 0.2642 0.5455 0.4624 0.9840 1.4088 0.8381 2.2992 0.5232 0.7605 1.1364 1.7699 0.5345 2.1035 0.9449 1.3864 1.2821 0.8648 0.7824 0.8622 3.4191 0.7800 1.4010 1.2936 1.2922 2.7950 2.9024 0.8653 0.9504 2.3239 1.7876 1.6713 2.2500 1.3154 1.5241 8.5004 2.3945 2.7607 1.4352 6.0061 3.1459 4.2638 9.1578 9.3011 5.7383 6.2671 6.2329 6.2694 6.3437 6.4074 6.4316 6.5023 6.4778 0.0008 0.0847 0.0647 0.8698 0.7768 0.4126 0.0395 2.1267 0.0146 1.4839 6.4543 15.0974 0.2250 38.3030 10.9698 52.8662 29.8099 8.4380 4.6124 0.1483 5.2273 0.3877 0.3379 3.1545 7.0847 0.2464 0.0002 0.5368 0.1148 9.0476 3.3350 5.0916 1.0435 0.7204 0.0658 1.5579 5.4719 9.3085 6.4095 16.3422 0.1033 30.8984 0.2548 187.0524 0.9300 17.9275 80.3186 132.3951 88.3143 1.0736 4.7326 13.7809 3.3074 2.8342 0.0848 16.3392 35.6275 20.4443 21.7169 9.8043 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 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