Gaussian 09 GINC-KIMIK2062 CBGUSER 000002337 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 154.10179999999997 0 1 AuxInfo=1/0/N:12,11,5,6,8,9,4,7,10,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23OO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s4;s3;s5s7;s6s7;s1s2s4;s1;s11;s5;s6;s8;s9;s11;s11;s12;s12;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23433.inp" -scrdir="/scratch/" chk=000002337.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 000002337 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 11 11 11 12 12 12 10 11 10 7 22 23 5 6 10 8 13 9 14 8 9 15 16 12 17 18 19 20 21 1.3682 1.4316 1.2383 1.4103 1.0113 1.0113 1.3948 1.3949 1.4543 1.3948 1.0869 1.3949 1.0864 1.395 1.395 1.087 1.0871 1.5139 1.0956 1.0955 1.0935 1.095 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 10 7 7 22 5 5 6 4 4 8 4 4 9 3 3 8 5 5 7 6 6 7 1 1 2 1 1 1 12 12 17 11 11 11 19 19 20 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 22 23 23 6 10 10 8 13 13 9 14 14 8 9 9 7 15 15 7 16 16 2 4 4 12 17 18 17 18 18 19 20 21 20 21 21 116.8727 120.0361 120.0286 119.9352 120.009 119.9959 119.9951 119.9967 121.1844 118.8189 119.9972 122.561 117.4417 120.0045 120.0014 119.9942 120.0062 119.314 120.6798 119.9967 119.3408 120.6625 123.9751 111.5798 124.4451 109.0156 109.3806 109.3775 109.8325 109.8356 109.3837 110.9638 110.5904 110.5911 108.8595 108.8645 106.8578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 10 22 22 23 23 6 6 10 10 5 5 10 10 5 5 6 6 4 4 13 13 4 4 14 14 3 3 9 9 3 3 8 8 1 1 1 17 17 17 18 18 18 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 11 11 11 7 7 7 7 5 5 5 5 6 6 6 6 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 2 4 12 17 18 8 9 8 9 8 13 8 13 9 14 9 14 1 2 1 2 7 15 7 15 7 16 7 16 5 15 5 15 6 16 6 16 19 20 21 19 20 21 19 20 21 0.0033 -179.9428 -179.995 -59.8862 59.8943 179.947 -0.0527 0.0537 -179.946 0.0 179.9907 -179.9623 0.0285 0.0048 -179.9956 179.967 -0.0334 179.9383 -0.0075 -0.0239 -179.9698 -0.0047 179.9986 -179.9957 0.0077 -0.0047 179.9965 179.9956 -0.0032 -179.9949 0.0017 0.0048 -179.9987 179.9997 -0.0015 0.0 179.9988 -179.9975 -59.0853 59.0835 60.1729 -178.9149 -60.7461 -60.1699 60.7424 178.9112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4121 LenP2D= 14276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.54D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00582 0.01274 0.01371 0.01555 0.01555 0.01904 0.01973 0.02112 0.02153 0.02155 0.02155 0.02156 0.02156 0.02157 0.02158 0.04875 0.05454 0.05650 0.05810 0.06071 0.10711 0.13580 0.14149 0.15734 0.16000 0.16000 0.16000 0.16000 0.16003 0.16027 0.16181 0.20388 0.21988 0.22630 0.22980 0.23933 0.24743 0.25002 0.25019 0.28216 0.30833 0.32516 0.33661 0.34183 0.34243 0.34419 0.34547 0.35116 0.35158 0.35172 0.35438 0.40084 0.41214 0.42241 0.43070 0.45567 0.45755 0.45795 0.46477 0.46493 0.49222 0.52545 0.84027 RFO step: Lambda=-4.85794791D-07. 1 2 0.00031004 0.00000008 0.00000084 0.00000084 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.65857 2.81530 2.38191 2.62775 1.92009 1.92017 2.68718 2.68667 2.79444 2.64824 2.06979 2.65049 2.06676 2.70011 2.69974 2.07257 2.07287 2.88336 2.08896 2.08896 2.08903 2.08548 2.08548 2.01610 2.11116 2.10992 2.06211 2.07266 2.06949 2.14104 2.11129 2.06399 2.10790 2.10767 2.07500 2.10052 2.10483 2.10573 2.07263 2.09965 2.09672 2.08681 2.10248 2.09535 2.08536 2.13000 1.95951 2.19367 1.86405 1.89425 1.89425 1.96359 1.96358 1.88209 1.91694 1.93583 1.93584 1.89076 1.89075 1.89249 0.00016 3.14142 -3.14159 -1.02050 1.02052 3.14155 -0.00005 0.00005 -3.14155 0.00001 -3.14159 -3.14159 -0.00001 -0.00001 3.14159 3.14159 0.00001 -3.14143 -0.00018 0.00016 3.14140 -0.00001 3.14159 -3.14159 0.00000 0.00001 -3.14159 3.14159 -0.00001 3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 -3.14158 -1.05205 1.05208 1.06502 -3.12863 -1.02451 -1.06500 1.02453 3.12866 -0.00003 0.00008 -0.00013 0.00013 0.00000 -0.00001 -0.00005 0.00004 0.00025 0.00018 0.00001 0.00019 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 0.00002 0.00005 0.00005 -0.00002 -0.00005 -0.00004 0.00009 0.00000 0.00001 -0.00001 0.00002 0.00007 -0.00009 0.00000 0.00009 -0.00009 -0.00004 -0.00001 0.00005 -0.00003 -0.00005 0.00007 -0.00004 -0.00004 0.00008 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00004 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00000 -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 -0.00001 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 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00011 -0.00032 -0.00012 0.00039 -0.00001 -0.00001 -0.00007 0.00010 0.00016 0.00025 -0.00002 0.00030 -0.00002 -0.00009 -0.00011 -0.00002 -0.00001 0.00011 -0.00003 -0.00003 -0.00014 0.00009 0.00009 0.00031 -0.00015 -0.00012 0.00027 0.00002 0.00010 -0.00012 -0.00003 0.00034 -0.00031 0.00001 0.00045 -0.00046 -0.00009 -0.00007 0.00015 -0.00003 -0.00016 0.00019 -0.00012 -0.00008 0.00020 0.00035 -0.00012 -0.00021 -0.00019 0.00006 0.00006 -0.00009 -0.00009 0.00026 -0.00012 0.00023 0.00023 0.00000 0.00000 -0.00036 -0.00009 0.00011 0.00000 -0.00019 0.00019 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00011 0.00010 -0.00010 0.00010 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 0.00007 -0.00007 0.00011 0.00018 0.00003 -0.00011 -0.00003 -0.00018 -0.00003 0.00049 -0.00012 0.00002 -0.00001 -0.00002 -0.00012 -0.00005 0.00054 0.00017 0.00003 0.00016 0.00003 -0.00009 0.00000 0.00002 -0.00001 -0.00003 0.00002 0.00002 0.00019 0.00006 0.00006 -0.00042 -0.00023 -0.00020 0.00043 -0.00001 0.00000 0.00001 0.00009 0.00026 -0.00035 0.00001 0.00027 -0.00028 -0.00010 -0.00002 0.00012 -0.00013 -0.00020 0.00033 -0.00009 -0.00026 0.00034 -0.00021 0.00001 0.00020 0.00022 0.00006 0.00006 -0.00027 -0.00027 0.00022 0.00039 -0.00022 -0.00022 0.00010 0.00010 -0.00015 -0.00004 0.00004 -0.00001 -0.00018 0.00016 0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00005 -0.00003 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00024 -0.00024 -0.00006 0.00018 -0.00030 0.00006 0.00029 -0.00018 -0.00014 0.00017 -0.00024 0.00040 -0.00002 -0.00003 -0.00019 0.00004 0.00070 0.00042 0.00001 0.00046 0.00002 -0.00018 -0.00012 0.00000 -0.00002 0.00008 -0.00001 -0.00001 0.00005 0.00015 0.00015 -0.00011 -0.00038 -0.00032 0.00070 0.00001 0.00010 -0.00011 0.00006 0.00061 -0.00066 0.00002 0.00072 -0.00074 -0.00019 -0.00008 0.00027 -0.00016 -0.00036 0.00052 -0.00020 -0.00034 0.00054 0.00013 -0.00012 -0.00001 0.00002 0.00012 0.00012 -0.00036 -0.00036 0.00049 0.00027 0.00002 0.00001 0.00010 0.00010 -0.00051 -0.00013 0.00015 -0.00001 -0.00037 0.00034 0.00002 0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00015 0.00014 -0.00014 0.00015 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00031 -0.00031 0.00005 0.00036 -0.00026 -0.00005 0.00026 -0.00036 2.65843 2.81547 2.38166 2.62815 1.92007 1.92014 2.68700 2.68671 2.79514 2.64866 2.06980 2.65095 2.06677 2.69993 2.69963 2.07257 2.07285 2.88344 2.08895 2.08895 2.08908 2.08563 2.08563 2.01599 2.11078 2.10959 2.06281 2.07267 2.06959 2.14092 2.11135 2.06460 2.10724 2.10768 2.07572 2.09978 2.10464 2.10565 2.07290 2.09949 2.09636 2.08733 2.10228 2.09501 2.08590 2.13013 1.95940 2.19366 1.86408 1.89437 1.89437 1.96322 1.96322 1.88257 1.91722 1.93585 1.93585 1.89086 1.89085 1.89198 0.00003 3.14157 3.14158 -1.02087 1.02086 3.14157 -0.00002 0.00002 -3.14157 0.00000 3.14159 -3.14158 0.00000 0.00000 3.14159 3.14158 -0.00001 -3.14158 -0.00004 0.00002 3.14156 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14158 -1.05174 1.05177 1.06507 -3.12828 -1.02477 -1.06504 1.02480 3.12830 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000253 0.000050 0.001537 0.000310 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.956149e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 11 11 11 12 12 12 10 11 10 7 22 23 5 6 10 8 13 9 14 8 9 15 16 12 17 18 19 20 21 1.4069 1.4898 1.2605 1.3905 1.0161 1.0161 1.422 1.4217 1.4788 1.4014 1.0953 1.4026 1.0937 1.4288 1.4286 1.0968 1.0969 1.5258 1.1054 1.1054 1.1055 1.1036 1.1036 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 10 7 7 22 5 5 6 4 4 8 4 4 9 3 3 8 5 5 7 6 6 7 1 1 2 1 1 1 12 12 17 11 11 11 19 19 20 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 22 23 23 6 10 10 8 13 13 9 14 14 8 9 9 7 15 15 7 16 16 2 4 4 12 17 18 17 18 18 19 20 21 20 21 21 115.5138 120.9607 120.8892 118.1501 118.7546 118.5729 122.6725 120.9681 118.258 120.7739 120.7604 118.8885 120.3512 120.5977 120.6495 118.7527 120.3009 120.1335 119.5656 120.4633 120.0546 119.4821 122.0402 112.2718 125.688 106.8025 108.5327 108.5325 112.5052 112.5049 107.8358 109.8328 110.915 110.9153 108.3323 108.3322 108.4318 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 11 11 10 10 10 22 22 23 23 6 6 10 10 5 5 10 10 5 5 6 6 4 4 13 13 4 4 14 14 3 3 9 9 3 3 8 8 1 1 1 17 17 17 18 18 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 10 10 11 11 11 7 7 7 7 5 5 5 5 6 6 6 6 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 2 4 12 17 18 8 9 8 9 8 13 8 13 9 14 9 14 1 2 1 2 7 15 7 15 7 16 7 16 5 15 5 15 6 16 6 16 19 20 21 19 20 21 19 20 0.0093 179.9903 180.0002 -58.4706 58.4714 179.9975 -0.0031 0.003 -179.9976 0.0006 180.0001 -179.9998 -0.0003 -0.0006 180.0 179.9998 0.0003 -179.9906 -0.0105 0.009 179.9891 -0.0004 179.9996 -179.9999 0.0001 0.0004 180.0002 179.9998 -0.0003 -180.0004 -0.0004 0.0002 -179.9998 180.0004 0.0005 -0.0002 -180.0 -179.9991 -60.2779 60.2798 61.0213 -179.2576 -58.6999 -61.0197 58.7014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:12,11,5,6,8,9,4,7,10,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23OO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s4;s3;s5s7;s6s7;s1s2s4;s1;s11;s5;s6;s8;s9;s11;s11;s12;s12;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301948 0.000000 6.287693 6.436265 0.000000 2.334674 2.384378 4.200099 0.000000 3.633166 2.858060 3.705225 1.394770 0.000000 2.655639 3.619861 3.705238 1.394909 2.416042 0.000000 4.914806 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8.645432 4.807388 6.127505 4.917813 7.338977 7.259360 6.266917 3.726959 1.525809 0.000000 4.050140 2.563320 4.620809 2.167139 1.095285 3.431785 3.453435 2.175828 3.918509 2.668776 5.043132 6.392144 0.000000 2.415583 4.022638 4.616985 2.172511 3.434733 1.093680 3.451282 3.920992 2.171082 2.763335 3.824808 4.164911 4.327270 0.000000 5.831052 4.965840 2.688799 3.449880 2.170242 3.924142 2.188819 1.096759 3.453873 4.663746 7.107467 8.250571 2.512394 5.017749 0.000000 4.825226 5.854815 2.688231 3.448380 3.920352 2.170602 2.187863 3.453485 1.096916 4.712886 6.287856 6.654083 5.015417 2.504586 4.361549 0.000000 2.118576 2.668518 8.234506 4.074139 5.103377 4.745720 6.860211 6.405298 6.122909 2.703182 1.105432 2.200292 5.063804 4.418820 7.247219 6.801660 0.000000 2.118573 2.668643 8.234700 4.074242 5.103542 4.745808 6.860390 6.405491 6.123041 2.703185 1.105432 2.200289 5.063970 4.418841 7.247433 6.801777 1.786762 0.000000 3.393759 4.861050 9.720859 5.788172 7.052276 5.997873 8.399164 8.244870 7.359068 4.586102 2.166722 1.105466 7.207795 5.268694 9.203686 7.759507 2.548769 2.548756 0.000000 2.676451 4.654093 8.511975 4.908630 6.263870 4.831581 7.255574 7.301690 6.111219 4.008707 2.179041 1.103587 6.629933 3.994956 8.321770 6.398747 3.114511 2.549696 1.790920 0.000000 2.676471 4.654032 8.511814 4.908567 6.263757 4.831521 7.255431 7.301545 6.111114 4.008722 2.179045 1.103588 6.629824 3.994960 8.321607 6.398650 2.549695 3.114512 1.790918 1.790519 0.000000 6.834873 7.217852 1.016069 4.846185 4.552104 4.059528 2.102315 3.374537 2.665677 6.313192 8.324032 8.921953 5.515404 4.778700 3.702258 2.470556 8.724436 8.724627 10.018246 8.718186 8.718023 0.000000 7.140233 6.945192 1.016110 4.845418 4.056037 4.554302 2.101629 2.663637 3.374406 6.297383 8.582392 9.438787 4.783028 5.511895 2.469470 3.701631 8.865469 8.865691 10.494423 9.343497 9.343313 1.743287 0.000000 2.4871142 0.4294595 0.3679419 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4108 LenP2D= 14158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.08D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.805322367780 -553.804482041680 0.000840326099 -553.959585963664 -0.155103921983 -553.931919225456 0.027666738208 -554.045719764056 -0.113800538600 -554.060964171191 -0.015244407135 -554.061497309024 -0.000533137833 -554.061589496087 -0.000092187064 -554.061597858982 -0.000008362895 -554.061598524429 -0.000000665447 -554.061597083341 0.000001441088 -554.061597236477 -0.000000153137 -554.061597193395 0.000000043082 -554.061597280490 -0.000000087095 -554.061597287139 -0.000000006648 -554.061597287473 -0.000000000334 -554.061597287514 -0.000000000041 -554.061597287523 -0.000000000009 -554.061597288 18 5.520602043372e+02 -2.619950395171e+03 8.507564646834e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16114853e+00 -1.11585338e+00 2.61062606e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.004931602 -0.022514779 0.000043617 -0.016770732 0.029125815 0.000015381 -0.016112201 0.004457535 0.000010193 -0.012622711 -0.002518360 0.000013339 0.013569062 0.010911051 -0.000011593 0.012475370 -0.020116068 0.000014924 0.042241829 -0.011688113 -0.000011218 -0.004827350 0.020029659 0.000003331 -0.012827631 -0.013856347 0.000014379 0.016036715 -0.000825547 -0.000063454 -0.025352477 0.002412827 0.000026460 0.006161901 -0.007198405 -0.000040583 -0.005737509 0.003720660 0.000003220 -0.007007304 0.001516563 0.000001566 0.005392746 0.003547032 -0.000006331 0.003000138 -0.005722043 -0.000000040 -0.001549055 0.007499107 0.003476572 -0.001555863 0.007519360 -0.003526176 -0.006400657 0.001759699 -0.000003706 -0.000112149 -0.003074000 -0.006035265 -0.000113382 -0.003096596 0.006082841 0.003037503 -0.002940080 -0.000002627 0.004142157 0.001051027 -0.000004832 0.042241829 0.010189534 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -554.071144661362 -554.071288851355 -0.000144189994 -554.071289311149 -0.000000459793 -554.071271011240 0.000018299909 -554.071268356475 0.000002654765 -554.071271463415 -0.000003106940 -554.071271503769 -0.000000040354 -554.071271530350 -0.000000026581 -554.071271533080 -0.000000002731 -554.071271533142 -0.000000000062 -554.071271533171 -0.000000000029 -554.071271533 11 5.513433956133e+02 -2.597508353895e+03 8.400418316559e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.786618 -18.738061 -14.021445 -10.008627 -9.962251 -9.944671 -9.908094 -9.907410 -9.907009 -9.905309 -9.905034 -9.888264 -0.985096 -0.907364 -0.853083 -0.768405 -0.699280 -0.678592 -0.670931 -0.589343 -0.562390 -0.548835 -0.501325 -0.483593 -0.480095 -0.454322 -0.422377 -0.397671 -0.393672 -0.378410 -0.374313 -0.366087 -0.355848 -0.343139 -0.342649 -0.329051 -0.310934 -0.303434 -0.284909 -0.271789 -0.239414 -0.227375 -0.210067 -0.183038 -0.062890 -0.036613 0.024375 0.048905 0.068471 0.096178 0.097836 0.102545 0.114522 0.117785 0.151366 0.154983 0.163519 0.166776 0.171104 0.182465 0.185099 0.197911 0.210539 0.214224 0.218957 0.245866 0.256785 0.274740 0.277511 0.279798 0.286004 0.299867 0.306341 0.311997 0.330310 0.334831 0.354824 0.357474 0.359847 0.362066 0.379843 0.390552 0.402894 0.405268 0.414793 0.430403 0.439249 0.448390 0.454898 0.476428 0.495633 0.500126 0.526356 0.526699 0.545721 0.628562 0.633451 0.655703 0.663061 0.706061 0.715888 0.735009 0.777105 0.797148 0.830664 0.851479 0.871515 0.874907 0.900869 0.928410 0.937407 0.957043 0.972184 0.989650 1.045923 1.055998 1.064077 1.071828 1.088383 1.090553 1.135879 1.194176 1.205839 1.269650 1.277955 1.362535 1.406779 1.470113 1.687350 1.770062 22.270001 22.489851 22.503695 22.574145 22.582582 22.625372 22.671182 22.715612 22.779985 31.479909 41.533399 41.575290 29.115849 29.117321 22.046879 15.956521 15.958017 15.959821 15.954560 15.953599 15.954919 15.954934 15.955012 15.956635 2.473100 2.800949 1.860070 1.571344 1.577366 1.613831 1.661215 1.667361 1.430995 1.557831 1.630303 1.290415 1.388001 1.634510 1.094811 1.740780 1.308291 1.606337 1.578622 1.231500 1.493824 1.170922 1.270072 1.626316 1.190262 1.444363 2.067892 1.391792 2.148651 1.250281 2.451146 1.564478 1.906816 1.377407 1.954939 1.283100 2.182110 1.185224 1.171083 1.214675 1.122961 1.815386 1.169971 1.330352 1.578717 1.289834 1.071624 1.631821 1.503722 1.238281 1.615393 1.138319 1.653831 1.722987 1.101258 1.454816 1.430676 1.222113 1.250051 1.678862 1.307179 1.616790 1.329779 1.324039 2.011989 1.891013 1.818802 1.682064 2.124973 1.550771 1.868688 1.478730 2.215510 2.453534 2.434454 2.592566 1.476449 2.234549 1.702893 2.153309 2.014571 1.775081 2.744974 3.255408 2.516192 2.275270 2.077620 2.241912 2.599865 2.693682 2.463721 2.655557 2.496284 2.748122 2.950708 2.984865 3.093730 2.858313 2.996021 2.886600 3.035446 2.964546 2.819769 2.906896 2.858172 2.475755 2.634310 2.662461 2.581387 2.892995 2.617821 2.652863 2.985323 2.782611 3.420402 3.082638 5.063162 5.405768 57.411379 57.409844 57.404828 57.406369 57.399664 57.382035 57.391442 57.398678 57.381375 80.071071 105.849177 105.840307 5.513433956134D+02 PT607.400S 2017-04-17T07:46:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N C C C C C C C C C H H H H H H H H H H H -0.267910 -0.260864 -0.694800 0.223333 -0.356105 -0.330637 0.522518 -0.416554 -0.414043 0.183770 -0.220347 -0.686036 0.268803 0.269992 0.228234 0.226053 0.222001 0.222022 0.214289 0.227069 0.227106 0.305942 0.306163 0.00000 -9.94467 -9.90809 -9.90741 -9.90701 -9.90531 -9.90503 -9.88826 -0.98510 -0.90736 -0.85308 -0.76841 -0.69928 -0.67859 -0.67093 -0.58934 -0.56239 -0.54883 -0.50133 -0.48359 -0.48010 -0.45432 -0.42238 -0.39767 -0.39367 -0.37841 -0.37431 -0.36609 -0.35585 -0.34314 -0.34265 -0.32905 -0.31093 -0.30343 -0.28491 -0.27179 -0.23941 -0.22738 -0.21007 -0.18304 -0.06289 -0.03661 0.02437 0.04890 0.06847 0.09618 0.09784 0.10255 0.11452 0.11779 0.15137 0.15498 0.16352 0.16678 0.17110 0.18246 0.18510 0.19791 0.21054 0.21422 0.21896 0.24587 0.25678 0.27474 0.27751 0.27980 0.28600 0.29987 0.30634 0.31200 0.33031 0.33483 0.35482 0.35747 0.35985 0.36207 0.37984 0.39055 0.40289 0.40527 0.41479 0.43040 0.43925 0.44839 0.45490 0.47643 0.49563 0.50013 0.52636 0.52670 0.54572 0.62856 0.63345 0.65570 0.66306 0.70606 0.71589 0.73501 0.77710 0.79715 0.83066 0.85148 0.87151 0.87491 0.90087 0.92841 0.93741 0.95704 0.97218 0.98965 1.04592 1.05600 1.06408 1.07183 1.08838 1.09055 1.13588 1.19418 1.20584 1.26965 1.27796 1.36254 1.40678 1.47011 1.68735 1.77006 22.27000 22.48985 22.50369 22.57414 22.58258 22.62537 22.67118 22.71561 22.77998 31.47991 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5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13240 0.85928 0.94895 0.90379 0.98851 1.16117 1.26459 0.19219 0.36988 0.47544 1.13252 0.85918 0.97308 0.85859 1.27789 1.07013 1.02998 0.42412 0.25534 0.39280 1.15903 0.83141 0.81209 0.75651 0.95409 0.98251 1.21802 0.19206 0.21772 0.56165 1.17428 0.81397 0.74789 0.45976 0.88310 0.91689 0.83150 -0.06678 -0.23634 0.24597 1.17442 0.81401 0.75600 0.55546 0.91919 0.95382 0.72722 0.04749 0.16890 0.22119 1.17441 0.81400 0.75536 0.56063 0.93832 0.93341 0.72903 0.07606 0.11857 0.22463 1.17447 0.81411 0.77303 0.30745 0.83586 0.94818 0.76211 -0.07314 -0.22307 0.18105 1.17431 0.81416 0.74403 0.53764 0.92835 0.89573 0.81267 0.15887 0.06625 0.27266 1.17431 0.81416 0.74392 0.53297 0.91042 0.91251 0.81323 0.09274 0.13157 0.27425 1.17461 0.81387 0.80337 0.23356 0.89704 0.81712 0.73568 0.06047 0.10295 0.18151 1.17443 0.81423 0.74998 0.59434 0.67007 0.92828 0.97683 0.02551 0.08443 0.19912 1.17422 0.81436 0.72610 0.68117 0.90857 0.87661 0.93341 0.18887 0.14132 0.23262 0.51090 0.22386 0.51246 0.22204 0.51472 0.26471 0.51485 0.26633 0.51311 0.26127 0.51311 0.26127 0.50774 0.28299 0.50906 0.26316 0.50906 0.26316 0.49475 0.19521 0.49468 0.19480 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N C C C C C C C C C H H H H H H H H H H H -0.296198 -0.273639 -0.685096 0.229760 -0.337698 -0.324430 0.499931 -0.404668 -0.400071 0.179824 -0.217221 -0.677248 0.265239 0.265499 0.220577 0.218822 0.225622 0.225617 0.209270 0.227775 0.227775 0.310040 0.310516 0.00000 1.34513263e+00 -1.07421466e+00 5.23987529e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4190 -2.7304 0.0013 4.3754 -40.5272 -70.1507 -74.4821 2.2844 0.0032 0.0000 21.1928 -8.4307 -12.7621 2.2844 0.0032 0.0000 84.5814 -7.8512 0.0674 36.0824 -18.4492 0.0393 -9.8699 5.7692 0.0320 -0.0141 -2301.3811 -585.6123 -89.8355 -65.4955 -0.0261 -25.4131 0.0625 -0.1436 0.0626 -571.3833 -571.0607 -119.5983 -0.0004 -0.0496 -6.6095 0 -554.0712715 9.278E-9 1.09E-4 15.7563395,-6.2680338,-9.4883057,1.6984304,0.0023713,-0.0000063 C01 [X(C9H11N1O2)] 1.3451326 -1.0742147 0.000524 @ 0.000118881 -0.000018668 -0.000011315 0.000053320 -0.000116532 -0.000015808 0.000256074 -0.000049251 0.000001334 0.000304394 0.000005835 -0.000009755 -0.000290113 -0.000048486 -0.000002341 -0.000250578 0.000096611 -0.000002661 -0.000258438 0.000069321 -0.000001277 0.000293459 -0.000068319 0.000000993 0.000284188 -0.000106157 0.000001120 -0.000334298 0.000175378 0.000040758 -0.000006317 0.000115754 -0.000000522 -0.000071721 0.000099724 -0.000000420 0.000072792 0.000031589 0.000000253 0.000052027 -0.000068942 0.000000159 -0.000034124 0.000040763 0.000000203 -0.000056464 -0.000019705 0.000000081 -0.000015344 -0.000028147 0.000028063 -0.000016185 -0.000027921 -0.000027988 -0.000027023 0.000000980 -0.000000058 0.000026938 -0.000049519 -0.000021836 0.000027164 -0.000049557 0.000021884 -0.000073551 -0.000023098 -0.000000442 -0.000055079 0.000038346 -0.000000425 154.10179999999997 AuxInfo=1/0/N:12,11,5,6,8,9,4,7,10,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23OO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s4;s3;s5s7;s6s7;s1s2s4;s1;s11;s5;s6;s8;s9;s11;s11;s12;s12;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000002337 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:12,11,5,6,8,9,4,7,10,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23OO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s4;s3;s5s7;s6s7;s1s2s4;s1;s11;s5;s6;s8;s9;s11;s11;s12;s12;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23881.inp" -scrdir="/scratch/" chk=000002337-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 000002337 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000324 0.000108 0.001997 0.000578 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.599859e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 652.0518700674 142 332 142 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:12,11,5,6,8,9,4,7,10,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23OO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s4;s3;s5s7;s6s7;s1s2s4;s1;s11;s5;s6;s8;s9;s11;s11;s12;s12;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334408 0.000000 6.421327 6.513859 0.000000 2.396434 2.439291 4.244579 0.000000 3.708545 2.902912 3.725535 1.421997 0.000000 2.781438 3.717576 3.728241 1.421722 2.447135 0.000000 5.063425 5.148815 1.390543 2.854036 2.454794 2.457647 0.000000 4.853310 4.303694 2.449050 2.456983 1.401388 2.827383 1.428838 0.000000 4.184009 4.892737 2.449509 2.455252 2.823438 1.402580 1.428642 2.458953 0.000000 1.406853 1.260451 5.722595 1.478755 2.494037 2.545170 4.332132 3.791557 3.825009 0.000000 1.489794 2.731225 7.893168 3.763902 4.940749 4.271061 6.524149 6.195758 5.673577 2.450361 0.000000 2.421112 4.225684 8.645431 4.807388 6.127504 4.917813 7.338976 7.259360 6.266916 3.726959 1.525809 0.000000 4.050140 2.563320 4.620809 2.167139 1.095285 3.431785 3.453435 2.175828 3.918509 2.668776 5.043132 6.392144 0.000000 2.415583 4.022639 4.616985 2.172511 3.434733 1.093681 3.451282 3.920992 2.171082 2.763335 3.824808 4.164911 4.327270 0.000000 5.831052 4.965840 2.688799 3.449880 2.170242 3.924142 2.188819 1.096759 3.453873 4.663747 7.107467 8.250571 2.512395 5.017748 0.000000 4.825226 5.854815 2.688230 3.448380 3.920353 2.170602 2.187863 3.453485 1.096916 4.712886 6.287856 6.654083 5.015417 2.504586 4.361548 0.000000 2.118576 2.668518 8.234505 4.074139 5.103376 4.745720 6.860210 6.405298 6.122909 2.703181 1.105432 2.200292 5.063804 4.418819 7.247219 6.801660 0.000000 2.118573 2.668643 8.234699 4.074242 5.103542 4.745808 6.860389 6.405490 6.123041 2.703184 1.105432 2.200289 5.063970 4.418841 7.247432 6.801777 1.786762 0.000000 3.393759 4.861050 9.720859 5.788172 7.052276 5.997873 8.399163 8.244869 7.359067 4.586101 2.166721 1.105466 7.207794 5.268694 9.203686 7.759507 2.548769 2.548756 0.000000 2.676450 4.654093 8.511975 4.908630 6.263870 4.831582 7.255574 7.301690 6.111219 4.008707 2.179041 1.103587 6.629933 3.994956 8.321770 6.398747 3.114510 2.549697 1.790920 0.000000 2.676471 4.654032 8.511813 4.908567 6.263756 4.831520 7.255431 7.301544 6.111113 4.008721 2.179044 1.103587 6.629823 3.994960 8.321606 6.398650 2.549694 3.114511 1.790919 1.790518 0.000000 6.834873 7.217852 1.016069 4.846185 4.552104 4.059528 2.102315 3.374537 2.665678 6.313193 8.324032 8.921953 5.515405 4.778701 3.702258 2.470555 8.724436 8.724627 10.018247 8.718187 8.718023 0.000000 7.140234 6.945193 1.016110 4.845418 4.056038 4.554302 2.101629 2.663638 3.374407 6.297384 8.582392 9.438788 4.783029 5.511895 2.469470 3.701631 8.865469 8.865691 10.494424 9.343497 9.343312 1.743287 0.000000 C9H11NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:12,11,5,6,8,9,4,7,10,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23OO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s4;s3;s5s7;s6s7;s1s2s4;s1;s11;s5;s6;s8;s9;s11;s11;s12;s12;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.4871140 0.4294596 0.3679419 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4108 LenP2D= 14158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.08D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.822981264360 -553.901352785662 -0.078371521302 -553.936807063559 -0.035454277897 -553.611751374979 0.325055688580 -554.047808120681 -0.436056745702 -554.070115921335 -0.022307800654 -554.071244134635 -0.001128213300 -554.071300993391 -0.000056858755 -554.071307880586 -0.000006887195 -554.071310135192 -0.000002254606 -554.071276697606 0.000033437585 -554.071276832294 -0.000000134688 -554.071276791182 0.000000041113 -554.071276845845 -0.000000054664 -554.071276850221 -0.000000004375 -554.071276850371 -0.000000000151 -554.071276850394 -0.000000000023 -554.071276850401 -0.000000000007 -554.071276850 18 5.513433695639e+02 -2.597508314849e+03 8.400417983677e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 402653184 MDV= 351025376 LenX= 351025376 LenY= 351004771 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015680. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.99D-15 1.39D-09 XBig12= 5.03D+02 1.93D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.99D-15 1.39D-09 XBig12= 1.34D+02 2.50D+00. 69 vectors produced by pass 2 Test12= 5.99D-15 1.39D-09 XBig12= 5.61D-01 1.29D-01. 69 vectors produced by pass 3 Test12= 5.99D-15 1.39D-09 XBig12= 1.69D-04 2.50D-03. 46 vectors produced by pass 4 Test12= 5.99D-15 1.39D-09 XBig12= 2.10D-08 1.97D-05. 7 vectors produced by pass 5 Test12= 5.99D-15 1.39D-09 XBig12= 1.92D-12 2.26D-07. 2 vectors produced by pass 6 Test12= 5.99D-15 1.39D-09 XBig12= 9.19D-16 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 331 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.866 -9.048 113.458 0.003 0.002 55.165 350.436 -40.152 243.018 0.009 0.008 82.006 (Enter /mnt/data/applications/G09/g09/l716.exe) PT680.600S 2017-04-17T07:49:26.000+02:00 -18.78662 -18.73806 -14.02144 -10.00863 -9.96225 -9.94467 -9.90810 -9.90741 -9.90701 -9.90531 -9.90504 -9.88826 -0.98510 -0.90736 -0.85308 -0.76841 -0.69928 -0.67859 -0.67093 -0.58934 -0.56239 -0.54884 -0.50133 -0.48359 -0.48010 -0.45432 -0.42238 -0.39767 -0.39367 -0.37841 -0.37431 -0.36609 -0.35585 -0.34314 -0.34265 -0.32905 -0.31093 -0.30343 -0.28491 -0.27179 -0.23941 -0.22738 -0.21007 -0.18304 -0.06289 -0.03661 0.02437 0.04890 0.06847 0.09618 0.09784 0.10254 0.11452 0.11778 0.15137 0.15498 0.16352 0.16677 0.17110 0.18246 0.18510 0.19791 0.21054 0.21422 0.21895 0.24587 0.25678 0.27473 0.27751 0.27980 0.28600 0.29987 0.30634 0.31199 0.33031 0.33483 0.35482 0.35747 0.35984 0.36206 0.37984 0.39055 0.40288 0.40526 0.41479 0.43040 0.43925 0.44839 0.45489 0.47642 0.49563 0.50013 0.52635 0.52670 0.54572 0.62856 0.63345 0.65571 0.66306 0.70607 0.71589 0.73501 0.77711 0.79715 0.83067 0.85148 0.87151 0.87491 0.90087 0.92841 0.93741 0.95704 0.97219 0.98965 1.04592 1.05600 1.06407 1.07183 1.08838 1.09055 1.13588 1.19417 1.20583 1.26965 1.27795 1.36253 1.40678 1.47011 1.68735 1.77006 22.27000 22.48985 22.50370 22.57414 22.58258 22.62537 22.67118 22.71561 22.77998 31.47991 41.53340 41.57529 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N C C C C C C C C C H H H H H H H H H H H -0.296193 -0.273638 -0.685087 0.229775 -0.337685 -0.324455 0.499923 -0.404671 -0.400078 0.179814 -0.217199 -0.677262 0.265238 0.265505 0.220583 0.218822 0.225617 0.225611 0.209273 0.227777 0.227778 0.310038 0.310515 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.296193 -0.273638 -0.064534 0.229775 -0.072447 -0.058950 0.499923 -0.184089 -0.181256 0.179814 0.234029 -0.012434 0.00000 1.33180902e+00 -1.09069152e+00 1.11068283e-04 1.90865609e+02 -9.04811042e+00 1.13458372e+02 3.11238338e-03 1.90125134e-03 5.51646325e+01 -0.0007 -0.0004 0.0008 6.0088 9.4975 14.9865 47.9173 74.3760 88.6550 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.5162 74.2717 88.6068 97.3165 140.5162 231.9961 244.6567 295.5244 298.7222 356.0387 371.9994 409.0169 412.6674 416.5798 484.6383 508.1447 606.1921 634.4759 677.8715 754.7327 777.7844 799.7816 821.1751 825.0561 843.6910 851.2098 974.0027 984.4323 997.1797 1016.5697 1026.2010 1060.7045 1111.7586 1130.4459 1136.9281 1180.5882 1248.3500 1254.5041 1308.7090 1325.3802 1361.4183 1392.1891 1401.0268 1448.9208 1463.7704 1474.7955 1487.5587 1517.9637 1570.6114 1611.2262 1632.6288 1646.6418 2994.2072 3006.4319 3063.0479 3090.2360 3105.3031 3122.6016 3125.4441 3158.5966 3172.8693 3560.7968 3700.2742 2.9278 2.3952 6.2863 3.8903 3.0513 4.5875 1.2638 4.3939 5.2220 4.9714 2.8462 1.1292 1.2539 2.2450 4.7828 2.8256 6.6256 6.9005 4.0215 4.4059 6.0680 1.1025 4.6982 1.2632 1.8450 4.1883 1.3607 1.3505 3.2659 1.5467 2.1082 5.0843 2.2067 1.2153 1.4690 1.1316 1.1320 2.9348 1.3174 2.9009 1.4550 4.8284 1.2764 4.2529 1.0406 1.0578 1.0732 3.1929 7.3172 10.0270 3.0929 1.4701 1.0359 1.0582 1.1065 1.0984 1.1023 1.0895 1.0893 1.0953 1.0948 1.0451 1.1039 0.0039 0.0078 0.0291 0.0217 0.0355 0.1455 0.0446 0.2261 0.2746 0.3713 0.2321 0.1113 0.1258 0.2295 0.6619 0.4299 1.4345 1.6367 1.0888 1.4787 2.1628 0.4155 1.8666 0.5066 0.7738 1.7880 0.7606 0.7711 1.9133 0.9417 1.3080 3.3703 1.6070 0.9150 1.1188 0.9293 1.0394 2.7213 1.3294 3.0023 1.5889 5.5138 1.4761 5.2605 1.3136 1.3556 1.3992 4.3347 10.6349 15.3367 4.8573 2.3485 5.4716 5.6352 6.1165 6.1800 6.2626 6.2591 6.2691 6.4383 6.4937 7.8070 8.9056 0.5743 4.6172 0.2893 2.7669 0.4782 3.9108 0.0061 10.4247 3.9564 10.5486 0.6125 42.3816 275.2544 2.3424 3.5868 3.3644 11.2378 1.8467 27.5042 13.1582 13.5999 1.7739 2.2168 0.4978 75.1894 6.1971 0.2678 0.1844 20.9035 2.4390 17.4223 402.4354 2.2676 14.0955 5.3283 166.5260 0.0145 347.9908 2.1315 102.1768 16.5842 11.2527 19.3257 6.2611 11.5626 5.5447 15.2803 71.6710 31.4630 356.9192 84.3952 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