Gaussian 09 GINC-KIMIK2028 CBGUSER 000192150 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.1473999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,9,12,8,7,5,10,11,6,18,1,2,3,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:28OO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s5;s6;s5;s5;;s1s8s10;s9s10;s7;s7;s13;s14;s15s16;s3s4s10;s8;s9;s12;s13;s14;s15;s16;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22356.inp" -scrdir="/scratch/" chk=000192150.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000192150 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R24 R25 R26 R27 R28 R29 1 1 2 3 3 4 5 5 5 6 7 7 8 8 9 9 10 10 10 12 13 13 14 14 15 15 16 16 17 11 27 6 18 28 18 6 8 9 7 13 14 11 19 12 20 11 12 18 21 15 22 16 23 17 24 17 25 26 1.3477 1.032 1.211 1.3679 1.0005 1.2252 1.5131 1.3834 1.4125 1.4891 1.4032 1.4055 1.4167 1.0906 1.3849 1.0894 1.4156 1.4136 1.4557 1.095 1.3967 1.0915 1.3963 1.0944 1.3996 1.0892 1.3988 1.0893 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A38 A39 A40 A41 A42 A43 A44 11 18 6 6 8 2 2 5 6 6 13 5 5 11 5 5 12 11 11 12 1 1 8 9 9 10 7 7 15 7 7 16 13 13 17 14 14 17 15 15 16 3 3 4 1 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 27 28 8 9 9 5 7 7 13 14 14 11 19 19 12 20 20 12 18 18 8 10 10 10 21 21 15 22 22 16 23 23 17 24 24 17 25 25 16 26 26 4 10 10 113.1851 111.8467 119.6756 118.768 121.5513 120.3511 122.8648 116.7836 122.1571 118.0723 119.7706 118.4963 122.5525 118.9455 119.716 119.7384 120.5388 118.6984 119.0967 122.2034 115.387 123.6709 120.9405 120.5946 120.9169 118.4885 119.9285 120.4246 119.6469 120.1291 119.2217 120.6493 120.1189 119.9111 119.97 119.9032 119.973 120.1238 120.1497 119.9016 119.9487 119.3349 114.3026 126.3623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 27 27 28 28 8 8 9 9 6 6 9 9 6 6 8 8 2 2 5 5 6 6 14 14 6 6 13 13 5 5 19 19 5 5 20 20 12 12 18 18 11 11 18 18 11 11 12 12 7 7 22 22 7 7 23 23 13 13 24 24 14 14 25 25 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 18 18 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 10 4 10 2 7 2 7 11 19 11 19 12 20 12 20 13 14 13 14 15 22 15 22 16 23 16 23 1 10 1 10 10 21 10 21 1 8 1 8 9 21 9 21 3 4 3 4 17 24 17 24 17 25 17 25 16 26 16 26 15 26 15 26 -179.5284 0.9362 -0.4286 179.7372 94.0849 -86.1778 -85.0993 94.638 -178.7955 0.3274 0.3653 179.4882 178.8032 -0.249 -0.365 -179.4173 178.0493 -1.8898 -1.6808 178.3801 -179.9609 0.0696 -0.0228 -179.9924 179.9901 -0.0125 0.0495 -179.9531 -179.9925 -0.4434 0.8524 -179.5985 0.4319 -179.582 179.4764 -0.5375 -179.9775 0.512 -0.3963 -179.9069 -0.5055 179.5081 179.9271 -0.0594 -179.956 0.2235 -0.3902 179.7892 -0.0203 -179.9603 179.9495 0.0095 -0.0329 179.9502 179.9698 -0.0471 0.0371 -179.9481 179.977 -0.0082 -0.0104 179.9748 -179.9935 -0.0083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7235 LenP2D= 24106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.29D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00350 0.01378 0.01492 0.01643 0.01698 0.01753 0.01918 0.02007 0.02033 0.02039 0.02076 0.02080 0.02088 0.02099 0.02101 0.02105 0.02112 0.02117 0.02121 0.02152 0.02183 0.02578 0.04266 0.05093 0.07720 0.14719 0.15566 0.15762 0.15962 0.15995 0.16000 0.16003 0.16009 0.16066 0.18367 0.21495 0.21932 0.21994 0.22466 0.22985 0.23490 0.24003 0.24387 0.24771 0.24863 0.25325 0.26814 0.28790 0.31327 0.32897 0.33550 0.34279 0.34307 0.34746 0.34814 0.34886 0.34899 0.35040 0.35449 0.36213 0.40103 0.40713 0.41331 0.41948 0.42632 0.43678 0.44573 0.45486 0.45717 0.46420 0.46876 0.47536 0.48125 0.50236 0.55630 0.74140 0.92713 1.05098 RFO step: Lambda=-7.34813304D-07. 1 2 3 0.00171985 0.00000171 0.00000000 0.00000129 0.00000065 0.00000065 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.60395 1.92652 2.40182 2.62028 1.88004 2.41486 2.85411 2.66586 2.69926 2.83541 2.68716 2.68751 2.67836 2.06565 2.64204 2.06623 2.71631 2.69235 2.76734 2.06669 2.66792 2.06873 2.66069 2.06928 2.67202 2.06981 2.67746 2.06985 2.07065 1.89338 1.90643 2.12893 2.05530 2.09677 2.07429 2.10021 2.10868 2.14218 2.05854 2.08078 2.09876 2.12571 2.05822 2.09498 2.06899 2.11916 2.08368 2.06184 2.13762 2.05564 2.14023 2.08732 2.10464 2.11161 2.06693 2.09818 2.09615 2.08837 2.10221 2.06495 2.11601 2.09695 2.09088 2.09535 2.09474 2.09397 2.09447 2.09326 2.09476 2.09515 2.10505 2.01305 2.16509 -3.13947 0.00095 -0.00242 3.13716 2.56847 -0.57123 -0.50225 2.64123 -3.07930 0.02742 -0.01023 3.09649 3.09390 -0.03596 0.02182 -3.10804 2.66162 -0.41701 -0.48189 2.72267 -3.08703 0.02114 -0.00917 3.09900 3.10367 -0.03322 0.02276 -3.11413 3.13286 -0.00761 0.02481 -3.11565 -0.01529 3.13029 3.11422 -0.02339 -3.12637 0.01404 0.00638 -3.13640 -0.00255 3.13515 -3.13490 0.00281 -3.13957 -0.00007 -0.00711 3.13238 -0.00975 3.12812 -3.11807 0.01981 -0.01738 3.12798 3.11938 -0.01845 0.01530 -3.13337 -3.12256 0.01195 -0.00176 -3.13627 3.13607 0.00156 0.00006 0.00004 -0.00009 0.00004 0.00001 0.00000 0.00002 0.00004 -0.00003 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00005 -0.00001 -0.00001 -0.00002 0.00002 0.00003 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00007 0.00002 -0.00008 0.00006 0.00002 0.00010 0.00003 -0.00013 -0.00007 0.00004 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00019 -0.00014 -0.00003 0.00005 0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00005 0.00000 0.00001 -0.00003 -0.00001 0.00004 0.00002 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00008 0.00002 0.00004 -0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00010 -0.00005 -0.00012 -0.00007 0.00003 0.00001 0.00005 0.00003 -0.00010 -0.00003 -0.00012 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00019 -0.00001 0.00007 -0.00006 -0.00009 -0.00005 0.00000 0.00004 -0.00005 -0.00008 0.00012 0.00014 0.00005 -0.00007 0.00004 0.00000 0.00014 0.00025 -0.00004 0.00006 0.00011 -0.00001 0.00003 0.00003 0.00002 0.00008 0.00001 0.00002 -0.00034 0.00025 0.00014 -0.00010 0.00001 0.00037 0.00011 -0.00049 -0.00021 0.00020 0.00002 0.00004 0.00008 -0.00010 -0.00002 -0.00011 0.00013 0.00001 -0.00004 0.00004 0.00010 -0.00004 -0.00007 0.00004 -0.00005 0.00001 0.00001 -0.00007 0.00007 -0.00003 -0.00003 0.00005 -0.00001 -0.00003 0.00005 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00004 0.00001 -0.00005 -0.00179 -0.00109 -0.00084 0.00089 0.00085 0.00102 0.00010 0.00027 -0.00108 -0.00047 -0.00032 0.00029 0.00061 0.00044 -0.00013 -0.00030 0.00016 0.00002 -0.00002 -0.00015 -0.00005 0.00039 0.00009 0.00054 0.00024 0.00032 0.00012 0.00020 0.00148 0.00081 0.00089 0.00022 0.00007 0.00050 0.00025 0.00067 -0.00157 -0.00086 -0.00159 -0.00088 0.00042 0.00001 0.00045 0.00003 -0.00235 -0.00055 -0.00237 -0.00058 -0.00025 0.00018 -0.00069 -0.00026 -0.00017 -0.00014 -0.00026 -0.00023 0.00019 0.00036 -0.00024 -0.00007 0.00002 -0.00015 -0.00001 -0.00018 0.00013 0.00034 -0.00019 -0.00005 0.00006 0.00000 0.00031 0.00009 -0.00006 0.00020 0.00016 -0.00016 -0.00003 -0.00011 0.00011 -0.00005 0.00001 -0.00006 -0.00033 0.00004 -0.00007 -0.00011 0.00010 -0.00004 0.00006 -0.00001 -0.00008 -0.00001 -0.00001 0.00076 -0.00025 -0.00035 0.00030 0.00005 -0.00015 -0.00009 0.00024 0.00020 -0.00018 0.00001 -0.00007 -0.00010 0.00017 -0.00001 0.00020 -0.00020 0.00002 0.00000 -0.00002 -0.00012 0.00008 0.00004 -0.00002 0.00002 0.00000 -0.00003 0.00010 -0.00008 0.00003 0.00010 -0.00013 0.00001 0.00007 -0.00008 -0.00003 0.00004 -0.00001 0.00003 0.00001 -0.00004 0.00013 -0.00010 -0.00003 -0.00072 -0.00079 -0.00005 0.00048 -0.00190 -0.00190 -0.00185 -0.00185 0.00088 0.00086 0.00084 0.00082 -0.00088 -0.00018 -0.00081 -0.00012 0.00248 0.00195 0.00248 0.00195 -0.00025 -0.00069 0.00029 -0.00016 -0.00009 0.00000 -0.00061 -0.00052 -0.00047 -0.00041 -0.00045 -0.00039 0.00036 -0.00002 -0.00036 -0.00073 0.00002 -0.00005 -0.00022 -0.00029 0.00007 0.00043 0.00033 0.00069 -0.00041 0.00013 -0.00066 -0.00012 0.00022 -0.00013 0.00066 0.00031 0.00043 0.00035 0.00033 0.00025 -0.00041 -0.00036 -0.00005 -0.00001 0.00008 0.00004 0.00016 0.00012 0.00005 0.00015 -0.00020 0.00002 0.00000 -0.00009 0.00026 0.00009 -0.00002 0.00016 0.00008 -0.00004 0.00012 -0.00006 0.00005 -0.00001 0.00001 0.00008 -0.00009 0.00000 0.00000 0.00000 0.00010 -0.00001 0.00008 0.00001 0.00000 0.00001 0.00001 0.00042 0.00001 -0.00021 0.00020 0.00006 0.00022 0.00003 -0.00025 -0.00001 0.00002 0.00003 -0.00003 -0.00003 0.00007 -0.00003 0.00010 -0.00007 0.00003 -0.00005 0.00002 -0.00002 0.00004 -0.00002 0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00007 -0.00008 -0.00001 0.00004 -0.00003 -0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00017 -0.00009 -0.00008 -0.00251 -0.00188 -0.00088 0.00137 -0.00105 -0.00088 -0.00175 -0.00158 -0.00021 0.00039 0.00052 0.00112 -0.00026 0.00026 -0.00094 -0.00042 0.00263 0.00197 0.00246 0.00180 -0.00029 -0.00030 0.00038 0.00037 0.00015 0.00032 -0.00049 -0.00032 0.00101 0.00040 0.00044 -0.00017 0.00043 0.00048 -0.00011 -0.00006 -0.00155 -0.00091 -0.00182 -0.00118 0.00049 0.00044 0.00077 0.00073 -0.00276 -0.00042 -0.00304 -0.00070 -0.00003 0.00005 -0.00003 0.00005 0.00026 0.00020 0.00008 0.00002 -0.00021 0.00000 -0.00029 -0.00008 0.00010 -0.00011 0.00015 -0.00006 2.60401 1.92668 2.40162 2.62030 1.88004 2.41478 2.85437 2.66595 2.69924 2.83557 2.68724 2.68747 2.67848 2.06558 2.64209 2.06622 2.71631 2.69244 2.76725 2.06669 2.66792 2.06872 2.66078 2.06926 2.67210 2.06982 2.67745 2.06986 2.07065 1.89380 1.90644 2.12872 2.05550 2.09683 2.07452 2.10024 2.10843 2.14217 2.05855 2.08081 2.09873 2.12568 2.05829 2.09495 2.06909 2.11908 2.08371 2.06180 2.13764 2.05562 2.14027 2.08729 2.10465 2.11158 2.06694 2.09816 2.09618 2.08837 2.10221 2.06503 2.11593 2.09694 2.09092 2.09532 2.09472 2.09398 2.09449 2.09328 2.09475 2.09513 2.10521 2.01296 2.16501 3.14121 -0.00092 -0.00330 3.13852 2.56742 -0.57211 -0.50400 2.63965 -3.07951 0.02781 -0.00971 3.09761 3.09363 -0.03570 0.02088 -3.10846 2.66425 -0.41504 -0.47943 2.72446 -3.08732 0.02084 -0.00879 3.09937 3.10382 -0.03290 0.02227 -3.11445 3.13387 -0.00720 0.02525 -3.11582 -0.01486 3.13077 3.11411 -0.02344 -3.12792 0.01313 0.00456 -3.13758 -0.00206 3.13560 -3.13412 0.00354 3.14086 -0.00049 -0.01015 3.13169 -0.00978 3.12817 -3.11809 0.01986 -0.01712 3.12819 3.11946 -0.01843 0.01509 -3.13337 -3.12285 0.01187 -0.00166 -3.13638 3.13622 0.00150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000041 0.007900 0.001720 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.411564e-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 R24 R25 R26 R27 R28 R29 1 1 2 3 3 4 5 5 5 6 7 7 8 8 9 9 10 10 10 12 13 13 14 14 15 15 16 16 17 11 27 6 18 28 18 6 8 9 7 13 14 11 19 12 20 11 12 18 21 15 22 16 23 17 24 17 25 26 1.378 1.0195 1.271 1.3866 0.9949 1.2779 1.5103 1.4107 1.4284 1.5004 1.422 1.4222 1.4173 1.0931 1.3981 1.0934 1.4374 1.4247 1.4644 1.0936 1.4118 1.0947 1.408 1.095 1.414 1.0953 1.4168 1.0953 1.0957 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A38 A39 A40 A41 A42 A43 A44 11 18 6 6 8 2 2 5 6 6 13 5 5 11 5 5 12 11 11 12 1 1 8 9 9 10 7 7 15 7 7 16 13 13 17 14 14 17 15 15 16 3 3 4 1 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 27 28 8 9 9 5 7 7 13 14 14 11 19 19 12 20 20 12 18 18 8 10 10 10 21 21 15 22 22 16 23 23 17 24 24 17 25 25 16 26 26 4 10 10 108.4827 109.2304 121.9787 117.7601 120.1362 118.8483 120.3334 120.8182 122.7379 117.9455 119.2199 120.2499 121.7941 117.9271 120.0333 118.5446 121.4186 119.3863 118.1349 122.4768 117.7796 122.626 119.5944 120.5869 120.9862 118.4265 120.2166 120.1008 119.6551 120.4476 118.3131 121.2387 120.1463 119.7985 120.0548 120.0198 119.9755 120.0043 119.9347 120.0209 120.0432 120.6102 115.3391 124.0505 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 27 27 28 28 8 8 9 9 6 6 9 9 6 6 8 8 2 2 5 5 6 6 14 14 6 6 13 13 5 5 19 19 5 5 20 20 12 12 18 18 11 11 18 18 11 11 12 12 7 7 22 22 7 7 23 23 13 13 24 24 14 14 25 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 11 11 18 18 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 10 4 10 2 7 2 7 11 19 11 19 12 20 12 20 13 14 13 14 15 22 15 22 16 23 16 23 1 10 1 10 10 21 10 21 1 8 1 8 9 21 9 21 3 4 3 4 17 24 17 24 17 25 17 25 16 26 16 26 15 26 15 180.1214 0.0547 -0.1387 179.7458 147.1625 -32.7293 -28.7767 151.3315 -176.4308 1.5711 -0.586 177.4159 177.2673 -2.0602 1.25 -178.0774 152.4995 -23.893 -27.6103 155.9972 -176.8737 1.2111 -0.5252 177.5596 177.8274 -1.9034 1.3041 -178.4267 179.4996 -0.4358 1.4217 -178.5137 -0.876 179.3523 178.4316 -1.34 -179.1278 0.8043 0.3654 -179.7025 -0.1462 179.6311 -179.6164 0.161 180.1159 -0.0041 -0.4076 179.4724 -0.5587 179.2281 -178.652 1.1348 -0.9955 179.2202 178.7273 -1.057 0.8768 -179.5289 -178.9094 0.6849 -0.1006 -179.6948 179.6836 -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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:17,15,16,13,14,9,12,8,7,5,10,11,6,18,1,2,3,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:28OO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s5;s6;s5;s5;;s1s8s10;s9s10;s7;s7;s13;s14;s15s16;s3s4s10;s8;s9;s12;s13;s14;s15;s16;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.510925 0.000000 4.233950 7.129783 0.000000 2.679184 7.238686 2.239281 0.000000 3.601100 2.368081 5.003273 5.065471 0.000000 4.841502 1.210957 6.477552 6.557521 1.513150 0.000000 5.564205 2.375069 7.289869 7.344784 2.556909 1.489108 0.000000 2.336788 3.257526 4.836927 4.296617 1.383404 2.505227 3.351191 0.000000 4.144272 3.204814 4.157313 4.822536 1.412456 2.518298 3.430515 2.440029 0.000000 2.436334 5.029158 2.372592 2.394769 2.804548 4.317390 5.174269 2.464357 2.430856 0.000000 1.347735 4.522000 3.673740 2.881355 2.406434 3.799866 4.622598 1.416692 2.798711 1.415577 0.000000 3.694876 4.467163 2.772498 3.658072 2.419120 3.793242 4.663134 2.822929 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17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13224 0.85950 0.94407 0.89069 1.10627 1.25657 1.11251 0.29352 0.48339 0.32900 1.13247 0.85918 0.97700 0.84342 1.34443 1.09229 0.96171 0.41570 0.19807 0.32735 1.13229 0.85945 0.94872 0.88085 1.07478 1.23222 1.16286 0.29546 0.46893 0.37353 1.13241 0.85930 0.96325 0.85548 1.20201 1.09232 1.12648 0.37276 0.40523 0.28456 1.17435 0.81379 0.76104 0.40895 0.90569 0.77555 0.92891 -0.08235 0.17723 -0.22068 1.17451 0.81361 0.79000 0.37980 0.94265 0.87403 0.69724 0.10313 0.08222 0.18188 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0.51094 0.21387 0.51533 0.22797 0.51120 0.21286 0.51808 0.24526 0.51813 0.24281 0.51789 0.24384 0.43853 0.16193 0.46564 0.14253 -0.4987 -3.6400 -1.0471 3.8203 -80.5708 -106.1865 -105.2260 0.9085 -9.3407 2.0379 16.7570 -8.8587 -7.8982 0.9085 -9.3407 2.0379 -1.4535 -24.8437 -12.4059 4.9005 -34.2664 -31.2763 10.3295 4.4138 12.5278 11.9818 -4889.2283 -810.5661 -650.1977 -73.7320 -270.1047 100.6118 42.0982 27.2132 32.8821 -1017.0817 -1142.4655 -250.7511 47.6482 -32.4863 1.8238 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:17,15,16,13,14,9,12,8,7,5,10,11,6,18,1,2,3,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:28OO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s5;s6;s5;s5;;s1s8s10;s9s10;s7;s7;s13;s14;s15s16;s3s4s10;s8;s9;s12;s13;s14;s15;s16;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.977636 0.000000 4.256287 7.025515 0.000000 2.600823 7.389522 2.315198 0.000000 3.690089 2.397688 5.078600 5.106253 0.000000 4.947386 1.270989 6.543417 6.595725 1.510330 0.000000 5.331730 2.406852 7.633260 7.353046 2.618084 1.500434 0.000000 2.393336 3.626393 4.876562 4.281609 1.410712 2.554994 3.107349 0.000000 4.219073 2.854486 4.221340 4.874393 1.428387 2.516154 3.845161 2.460433 0.000000 2.469954 5.044148 2.409394 2.423458 2.838067 4.346320 5.316677 2.467227 2.451883 0.000000 1.377953 4.797157 3.719938 2.865358 2.452234 3.850269 4.508135 1.417328 2.841904 1.437407 0.000000 3.749688 4.225948 2.823339 3.712607 2.448273 3.808016 5.029839 2.836542 1.398107 1.424732 2.470994 0.000000 5.009494 3.665735 7.654140 7.128816 3.102361 2.565351 1.421985 3.154194 4.343453 5.347749 4.402880 5.305640 0.000000 6.533319 2.854984 8.929140 8.644265 3.858185 2.504768 1.422169 4.363482 5.016718 6.614309 5.780780 6.273713 2.453372 0.000000 5.984864 4.827195 8.944809 8.241379 4.501922 3.850046 2.456811 4.412541 5.754639 6.644794 5.597842 6.693258 1.411803 2.826856 0.000000 7.298214 4.245154 10.051627 9.573948 5.048465 3.808473 2.456495 5.336932 6.275766 7.694518 6.727577 7.479895 2.830089 1.407974 2.450756 0.000000 7.060145 5.062629 10.061070 9.396282 5.310869 4.336282 2.837588 5.358862 6.587785 7.709900 6.651493 7.662374 2.448994 2.446617 1.413971 1.416849 0.000000 2.873867 6.481518 1.386592 1.277891 4.301835 5.810326 6.745132 3.790331 3.806490 1.464412 2.489141 2.532781 6.669714 8.049948 7.903770 9.091610 9.029371 0.000000 2.584089 3.973016 5.833029 4.916484 2.193140 2.808817 2.848499 1.093093 3.463029 3.445802 2.157514 3.929039 2.729749 3.965256 3.778990 4.739767 4.664158 4.645447 0.000000 5.311257 2.554306 4.889262 5.849314 2.174490 2.681137 4.089584 3.438647 1.093402 3.451878 3.934668 2.178075 4.774318 5.094197 6.154287 6.405317 6.858283 4.706508 4.354647 0.000000 4.633059 4.911745 2.463090 4.020929 3.447927 4.688660 5.978835 3.930029 2.173741 2.170109 3.453818 1.093644 6.288746 7.187149 7.678360 8.426736 8.643673 2.745339 5.022345 2.531225 0.000000 4.325144 3.996568 6.826946 6.288104 2.801700 2.800313 2.186751 2.682763 3.907287 4.603072 3.718727 4.665708 1.094723 3.448207 2.172785 3.924509 3.438086 5.846849 2.466043 4.476256 5.633286 0.000000 7.036712 2.534877 9.139404 9.021667 4.113520 2.669524 2.167681 4.799867 5.110842 6.901249 6.192543 6.422012 3.436307 1.095014 3.921497 2.186451 3.447576 8.348566 4.529457 5.033015 7.262853 4.341267 0.000000 6.129130 5.783514 9.190521 8.347947 5.163909 4.736000 3.447784 4.897865 6.363082 6.975619 5.907576 7.156706 2.174806 3.922056 1.095297 3.443905 2.179513 8.120043 4.253313 6.838112 8.129088 2.497828 5.016583 0.000000 8.273876 4.909910 11.034970 10.571758 5.994288 4.677399 3.448226 6.320980 7.185919 8.680673 7.718290 8.427159 3.925406 2.173281 3.443181 1.095319 2.181579 10.086234 5.707089 7.238829 9.354117 5.019810 2.523199 4.348998 0.000000 7.899701 6.132216 11.050505 10.285664 6.384095 5.431870 3.933323 6.354338 7.665409 8.705219 7.600968 8.713287 3.441276 3.438984 2.179513 2.182344 1.095739 9.986976 5.596244 7.940820 9.698966 4.341432 4.355637 2.510767 2.513165 0.000000 1.019473 6.734280 3.688761 1.700162 4.407633 5.771040 6.268615 3.241907 4.667100 2.488092 1.956723 3.901920 5.944908 7.500247 6.935884 8.298008 8.049954 2.327167 3.578752 5.748492 4.604459 5.187035 7.971366 7.026145 9.280027 8.884717 0.000000 4.732659 8.004525 0.994874 2.370405 6.014747 7.495796 8.544241 5.696028 5.209421 3.255904 4.439174 3.812469 8.500995 9.848532 9.753431 10.941454 10.901130 1.954770 6.591274 5.882513 3.432291 7.640879 10.079756 9.938341 11.932476 11.867149 3.993470 0.000000 1.0390579 0.1974873 0.1734341 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= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7202 LenP2D= 23904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.19D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -839.031254711442 -839.020753140539 0.010501570903 -839.244800394024 -0.224047253485 -839.277929383621 -0.033128989597 -839.341672141703 -0.063742758081 -839.344492191448 -0.002820049745 -839.344780795342 -0.000288603894 -839.344824565185 -0.000043769843 -839.344834508012 -0.000009942827 -839.344846629927 -0.000012121915 -839.344846580055 0.000000049873 -839.344846798685 -0.000000218630 -839.344846869163 -0.000000070478 -839.344846881693 -0.000000012530 -839.344846882601 -0.000000000908 -839.344846882663 -0.000000000062 -839.344846882675 -0.000000000012 -839.344846883 17 8.362788837411e+02 -4.340671886381e+03 1.475165171152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.96202251e-01 -1.43207052e+00 -4.11976966e-01 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.029941613 -0.004838852 0.029144166 -0.014873186 0.075950889 -0.019785236 0.008651309 -0.007908760 -0.025928212 0.031989275 0.000962322 0.065136654 -0.012903788 0.002243149 -0.005729365 0.016765376 -0.066192215 0.017112405 0.002944328 0.006306396 -0.001141538 0.008241431 -0.001477617 0.004211244 -0.004857066 0.001676867 -0.007653567 0.000017017 -0.000333866 -0.005417023 -0.010167720 0.003455290 -0.000242241 0.008917085 -0.005120038 -0.009276106 0.009328906 -0.006019264 0.000947620 -0.007067388 0.009572765 -0.002014376 0.001955018 -0.010045007 0.002187592 -0.008132510 0.007039691 -0.001233045 -0.007808763 -0.009050003 0.002543195 -0.025341629 0.001223868 -0.039749198 -0.000022514 -0.000154421 0.001898827 -0.001572233 -0.000142408 -0.002950121 -0.000362090 0.000190635 0.000987277 0.002281404 -0.000007009 -0.000129162 0.001483073 0.000774868 -0.000274199 0.000646448 -0.004016115 0.000885340 -0.003993440 0.001228483 -0.000023063 -0.002830339 -0.002463656 0.000751978 -0.016420653 0.004216956 -0.007023920 -0.006808964 0.002927051 0.002764074 0.075950889 0.016650627 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -839.363658654984 -839.363674995195 -0.000016340211 -839.363674940857 0.000000054338 -839.363675046001 -0.000000105144 -839.363675065343 -0.000000019342 -839.363675071772 -0.000000006429 -839.363675072157 -0.000000000385 -839.363675072184 -0.000000000027 -839.363675072200 -0.000000000016 -839.363675072 9 8.353861769017e+02 -4.310586180796e+03 1.460624413503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.835186 -18.796984 -18.793361 -18.762856 -10.063923 -9.999584 -9.997980 -9.948242 -9.943253 -9.933962 -9.931427 -9.928536 -9.926381 -9.926328 -9.923193 -9.922105 -9.921743 -9.921179 -1.043454 -0.987950 -0.956875 -0.955013 -0.804798 -0.793355 -0.735236 -0.702933 -0.695697 -0.691377 -0.642153 -0.592754 -0.581099 -0.565116 -0.559211 -0.527179 -0.499660 -0.489428 -0.460435 -0.453115 -0.438433 -0.432823 -0.426482 -0.417893 -0.408367 -0.403244 -0.389952 -0.385719 -0.373353 -0.366480 -0.361214 -0.352492 -0.348687 -0.332814 -0.325221 -0.316789 -0.313974 -0.306646 -0.298593 -0.260152 -0.256869 -0.244417 -0.242847 -0.220867 -0.211691 -0.125215 -0.089644 -0.055683 -0.047545 -0.035934 0.009215 0.020607 0.076061 0.083000 0.089782 0.099022 0.104031 0.118891 0.125947 0.128947 0.139693 0.142482 0.144389 0.156461 0.171154 0.172336 0.181632 0.198660 0.201819 0.209498 0.220891 0.229751 0.234954 0.239894 0.243933 0.253291 0.267206 0.272892 0.276077 0.286646 0.305007 0.313530 0.315863 0.321862 0.332570 0.338578 0.339390 0.350246 0.353742 0.358600 0.362411 0.371348 0.375004 0.376855 0.384258 0.385823 0.394669 0.404221 0.406340 0.413887 0.418753 0.427452 0.428542 0.442684 0.457832 0.464124 0.476201 0.485262 0.491886 0.502158 0.518160 0.533476 0.547973 0.566439 0.580141 0.588321 0.602240 0.609138 0.620558 0.627365 0.635227 0.656284 0.660154 0.676033 0.693294 0.712411 0.726806 0.738437 0.759528 0.786218 0.791004 0.804337 0.832060 0.839838 0.886468 0.891735 0.901318 0.930052 0.934727 0.946237 0.954470 0.962560 0.988761 0.992164 1.015262 1.030941 1.038059 1.054855 1.087132 1.100458 1.112205 1.131683 1.138466 1.176753 1.238264 1.252951 1.317765 1.354230 1.433606 1.478976 1.557482 1.653567 1.698186 1.734323 22.226596 22.382345 22.468875 22.504080 22.538268 22.548093 22.570714 22.612273 22.641879 22.657707 22.672428 22.712864 22.759314 22.763322 41.437744 41.515792 41.524891 41.537376 29.115937 29.115927 29.117399 29.117099 15.956668 15.954849 15.955767 15.952981 15.953723 15.954240 15.953545 15.952743 15.954396 15.955972 15.955691 15.955509 15.954022 15.954608 2.489772 2.546339 2.604271 2.859322 1.588574 1.509840 1.684735 1.649872 1.752139 1.620437 1.752388 1.798233 1.519750 1.650015 1.581599 1.605146 1.530009 1.301038 1.726685 1.812620 1.553603 1.838669 1.459485 1.454508 1.367170 1.365954 1.217408 1.655612 1.495758 1.797783 1.950044 1.656065 1.868311 1.234516 1.661843 1.809638 1.475418 1.566981 2.373794 2.532970 1.390834 1.292532 1.221914 1.759705 2.278716 1.896581 1.825864 1.457984 1.572270 1.762036 1.915308 1.594424 1.926780 1.774213 1.239121 1.649157 1.846970 1.198019 1.427473 1.946639 1.470646 1.390756 1.386920 1.607484 2.253723 1.727788 1.446569 2.036870 1.048600 1.307372 1.248197 1.303297 1.213665 1.890682 1.353907 1.585659 1.681128 1.811478 1.362686 1.352928 1.570177 1.855034 1.534477 1.613997 1.804129 1.778128 1.983126 1.739824 1.577828 1.735323 2.072257 1.759965 1.693725 1.792640 1.753656 1.494400 1.977014 2.013932 2.105326 1.905769 2.209416 1.951338 1.715739 2.457644 2.037458 1.961281 1.824235 1.802015 2.191190 2.438969 2.279357 2.051805 2.354285 1.884334 2.636533 2.142871 2.874702 3.183457 2.548152 2.083991 2.606538 2.323183 2.418503 2.695076 2.440473 2.729730 2.573623 2.533446 2.580784 2.409407 2.457121 2.743883 2.553977 2.422941 2.732036 2.830432 2.811173 2.839269 2.816625 2.897371 2.946998 2.804041 2.947990 2.796688 2.872656 3.049427 2.875558 2.982500 2.856021 2.888865 2.747053 2.933396 2.851855 2.637488 2.735206 2.680739 2.711738 2.827846 2.909645 2.902039 4.883120 5.167879 5.178393 5.112638 57.412718 57.406694 57.405569 57.412130 57.406067 57.407731 57.407351 57.402711 57.394247 57.389338 57.391986 57.399739 57.380259 57.383275 105.853320 105.841490 105.845515 105.844335 8.353861769017D+02 PT4364.800S 2017-10-19T09:51:01.000+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 24 25 26 27 28 O O O O C C C C C C C C C C C C C C H H H H H H H H H H -0.407753 -0.151614 -0.429078 -0.293813 0.357517 -0.039072 0.291467 -0.503477 -0.388971 0.060906 0.177606 -0.308072 -0.322298 -0.356750 -0.246760 -0.231877 -0.226967 0.166786 0.283223 0.255825 0.275191 0.256694 0.275932 0.236658 0.239062 0.238268 0.399543 0.391824 0.00000 -9.99958 -9.99798 -9.94824 -9.94325 -9.93396 -9.93143 -9.92854 -9.92638 -9.92633 -9.92319 -9.92211 -9.92174 -9.92118 -1.04345 -0.98795 -0.95687 -0.95501 -0.80480 -0.79336 -0.73524 -0.70293 -0.69570 -0.69138 -0.64215 -0.59275 -0.58110 -0.56512 -0.55921 -0.52718 -0.49966 -0.48943 -0.46043 -0.45312 -0.43843 -0.43282 -0.42648 -0.41789 -0.40837 -0.40324 -0.38995 -0.38572 -0.37335 -0.36648 -0.36121 -0.35249 -0.34869 -0.33281 -0.32522 -0.31679 -0.31397 -0.30665 -0.29859 -0.26015 -0.25687 -0.24442 -0.24285 -0.22087 -0.21169 -0.12521 -0.08964 -0.05568 -0.04755 -0.03593 0.00921 0.02061 0.07606 0.08300 0.08978 0.09902 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13229 0.85944 0.94797 0.89819 1.13782 1.24310 1.07845 0.30021 0.48336 0.32010 1.13256 0.85913 0.97662 0.87719 1.33909 1.00747 1.01090 0.44002 0.28417 0.28830 1.13234 0.85939 0.95323 0.88941 1.01629 1.26493 1.17119 0.23138 0.50130 0.39790 1.13250 0.85923 0.96531 0.88129 1.26035 1.06218 1.06152 0.44799 0.40025 0.25540 1.17441 0.81384 0.75812 0.45622 0.90622 0.76633 0.91521 -0.09360 0.20571 -0.26119 1.17460 0.81368 0.78752 0.41293 0.92934 0.76803 0.77766 0.06070 0.12978 0.13471 1.17436 0.81388 0.75303 0.45651 0.89774 0.89333 0.81411 -0.08147 -0.16416 0.14815 1.17432 0.81394 0.74825 0.58427 0.91384 0.78381 0.93607 0.14083 0.23475 0.15757 1.17435 0.81402 0.74941 0.56895 0.91009 0.77455 0.93649 0.05752 0.21656 0.18467 1.17423 0.81399 0.74529 0.45164 0.87118 0.85495 0.91926 -0.03487 0.24256 -0.12934 1.17447 0.81384 0.77373 0.34915 0.94935 0.77671 0.79614 0.01278 0.17930 0.01798 1.17440 0.81396 0.75313 0.58216 0.94489 0.74639 0.91446 0.08038 0.20796 0.10122 1.17440 0.81396 0.75489 0.56714 0.93021 0.89615 0.77836 0.16368 0.08494 0.19392 1.17441 0.81400 0.75580 0.56143 0.89261 0.92483 0.78457 0.05349 0.21106 0.18378 1.17441 0.81414 0.75533 0.52681 0.89677 0.91562 0.79424 -0.01945 0.16616 0.21155 1.17441 0.81413 0.75499 0.53580 0.92292 0.89219 0.79102 0.14073 0.02683 0.17761 1.17445 0.81413 0.75910 0.53780 0.91615 0.89096 0.78483 0.10273 0.03754 0.20918 1.17462 0.81384 0.80402 0.22343 0.90048 0.74274 0.80188 0.11636 0.16876 0.08269 0.50933 0.19345 0.51005 0.21405 0.51105 0.21553 0.51496 0.21893 0.51083 0.21606 0.51510 0.25030 0.51513 0.24992 0.51517 0.24955 0.44631 0.16198 0.46926 0.13648 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 24 25 26 27 28 O O O O C C C C C C C C C C C C C C H H H H H H H H H H -0.400915 -0.215439 -0.417345 -0.326018 0.358706 0.011046 0.294514 -0.487632 -0.386602 0.091101 0.156542 -0.318949 -0.357656 -0.356000 -0.235575 -0.230638 -0.226872 0.171183 0.297215 0.275902 0.273412 0.266112 0.273110 0.234601 0.234954 0.235279 0.391706 0.394259 0.00000 1.40941957e-01 -7.48894731e-01 6.00161488e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3582 -1.9035 0.1525 1.9429 -76.6966 -103.8270 -110.4403 3.5426 -15.0379 2.4388 20.2914 -6.8390 -13.4523 3.5426 -15.0379 2.4388 46.5929 18.6665 12.0467 -6.8369 2.9263 2.3779 7.7869 5.5132 22.0740 9.5202 -4893.2603 -531.1069 -889.0473 -55.5656 -261.2781 25.2486 192.9617 88.2015 203.7435 -1098.8323 -1259.9842 -255.0893 56.0076 0.1140 40.3178 0 -839.3636751 6.772E-9 4.791E-5 15.0861458,-5.0846577,-10.0014881,2.6338728,-11.1803243,1.8131669 C01 [X(C14H10O4)] 0.140942 -0.7488947 0.0600161 @ 0.000024841 0.000052345 0.000020356 -0.000010031 -0.000051971 0.000087310 0.000003686 -0.000087849 -0.000034187 -0.000012111 0.000026049 0.000008971 0.000058547 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AuxInfo=1/0/N:17,15,16,13,14,9,12,8,7,5,10,11,6,18,1,2,3,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:28OO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s5;s6;s5;s5;;s1s8s10;s9s10;s7;s7;s13;s14;s15s16;s3s4s10;s8;s9;s12;s13;s14;s15;s16;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000192150 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,9,12,8,7,5,10,11,6,18,1,2,3,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:28OO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s5;s6;s5;s5;;s1s8s10;s9s10;s7;s7;s13;s14;s15s16;s3s4s10;s8;s9;s12;s13;s14;s15;s16;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23343.inp" -scrdir="/scratch/" chk=000192150-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000192150 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000217 0.000055 0.029040 0.009497 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.618252e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1175.2119056590 200 472 200 63 63 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 28 28 28 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 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:17,15,16,13,14,9,12,8,7,5,10,11,6,18,1,2,3,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:28OO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s5;s6;s5;s5;;s1s8s10;s9s10;s7;s7;s13;s14;s15s16;s3s4s10;s8;s9;s12;s13;s14;s15;s16;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.977636 0.000000 4.256288 7.025515 0.000000 2.600823 7.389522 2.315199 0.000000 3.690089 2.397687 5.078600 5.106253 0.000000 4.947387 1.270988 6.543417 6.595726 1.510330 0.000000 5.331730 2.406852 7.633260 7.353047 2.618085 1.500435 0.000000 2.393337 3.626393 4.876563 4.281610 1.410712 2.554994 3.107349 0.000000 4.219073 2.854486 4.221341 4.874394 1.428387 2.516154 3.845161 2.460434 0.000000 2.469953 5.044148 2.409395 2.423458 2.838067 4.346320 5.316678 2.467227 2.451884 0.000000 1.377953 4.797157 3.719939 2.865358 2.452234 3.850270 4.508135 1.417329 2.841904 1.437407 0.000000 3.749689 4.225947 2.823339 3.712607 2.448272 3.808015 5.029839 2.836542 1.398107 1.424733 2.470994 0.000000 5.009495 3.665734 7.654140 7.128817 3.102361 2.565351 1.421984 3.154194 4.343453 5.347749 4.402880 5.305639 0.000000 6.533319 2.854983 8.929140 8.644265 3.858185 2.504768 1.422169 4.363481 5.016717 6.614309 5.780780 6.273713 2.453371 0.000000 5.984865 4.827194 8.944809 8.241379 4.501922 3.850047 2.456811 4.412541 5.754638 6.644794 5.597842 6.693258 1.411803 2.826856 0.000000 7.298214 4.245154 10.051627 9.573948 5.048465 3.808473 2.456494 5.336932 6.275765 7.694518 6.727576 7.479895 2.830089 1.407974 2.450755 0.000000 7.060145 5.062629 10.061071 9.396282 5.310869 4.336283 2.837588 5.358862 6.587785 7.709900 6.651493 7.662374 2.448994 2.446617 1.413971 1.416849 0.000000 2.873866 6.481517 1.386593 1.277891 4.301835 5.810326 6.745131 3.790331 3.806490 1.464412 2.489140 2.532781 6.669714 8.049947 7.903769 9.091609 9.029370 0.000000 2.584090 3.973016 5.833030 4.916485 2.193141 2.808818 2.848499 1.093093 3.463029 3.445802 2.157514 3.929039 2.729749 3.965255 3.778989 4.739766 4.664157 4.645446 0.000000 5.311258 2.554306 4.889263 5.849315 2.174490 2.681137 4.089584 3.438647 1.093402 3.451879 3.934669 2.178075 4.774318 5.094196 6.154287 6.405317 6.858283 4.706508 4.354647 0.000000 4.633059 4.911744 2.463091 4.020929 3.447926 4.688660 5.978835 3.930029 2.173740 2.170109 3.453817 1.093644 6.288745 7.187148 7.678360 8.426736 8.643672 2.745339 5.022344 2.531225 0.000000 4.325144 3.996568 6.826946 6.288104 2.801700 2.800313 2.186751 2.682763 3.907287 4.603072 3.718727 4.665708 1.094724 3.448207 2.172785 3.924508 3.438086 5.846848 2.466043 4.476256 5.633285 0.000000 7.036712 2.534877 9.139404 9.021667 4.113520 2.669524 2.167681 4.799867 5.110842 6.901249 6.192543 6.422012 3.436306 1.095014 3.921497 2.186451 3.447576 8.348566 4.529457 5.033015 7.262852 4.341267 0.000000 6.129130 5.783513 9.190522 8.347948 5.163909 4.736001 3.447784 4.897865 6.363082 6.975619 5.907576 7.156706 2.174806 3.922057 1.095298 3.443905 2.179513 8.120043 4.253313 6.838112 8.129088 2.497828 5.016583 0.000000 8.273876 4.909910 11.034971 10.571758 5.994288 4.677399 3.448226 6.320980 7.185919 8.680674 7.718290 8.427159 3.925406 2.173282 3.443181 1.095319 2.181579 10.086233 5.707089 7.238829 9.354116 5.019810 2.523199 4.348999 0.000000 7.899701 6.132216 11.050505 10.285664 6.384095 5.431870 3.933323 6.354337 7.665409 8.705219 7.600968 8.713286 3.441276 3.438984 2.179513 2.182344 1.095739 9.986976 5.596243 7.940820 9.698966 4.341432 4.355637 2.510767 2.513165 0.000000 1.019472 6.734280 3.688761 1.700162 4.407633 5.771040 6.268615 3.241907 4.667100 2.488091 1.956723 3.901920 5.944909 7.500247 6.935884 8.298008 8.049954 2.327166 3.578752 5.748493 4.604459 5.187035 7.971366 7.026145 9.280027 8.884716 0.000000 4.732659 8.004524 0.994873 2.370405 6.014746 7.495795 8.544241 5.696028 5.209421 3.255903 4.439173 3.812469 8.500995 9.848532 9.753430 10.941453 10.901130 1.954770 6.591273 5.882514 3.432291 7.640879 10.079755 9.938341 11.932476 11.867148 3.993469 0.000000 C14H10O4 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 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:17,15,16,13,14,9,12,8,7,5,10,11,6,18,1,2,3,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:28OO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s5;s6;s5;s5;;s1s8s10;s9s10;s7;s7;s13;s14;s15s16;s3s4s10;s8;s9;s12;s13;s14;s15;s16;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0390578 0.1974873 0.1734341 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= 8256 NPrTT= 43186 LenC2= 7202 LenP2D= 23904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.19D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -839.054882684185 -839.123567788896 -0.068685104711 -839.101049577941 0.022518210955 -837.666937855976 1.434111721965 -837.666974102070 -0.000036246094 -836.742957585097 0.924016516972 -835.557543595256 1.185413989842 -828.739598369904 6.817945225352 -838.758020384382 -10.018422014478 -838.570047209337 0.187973175045 -839.334488033949 -0.764440824612 -839.328865484195 0.005622549754 -839.351362322374 -0.022496838179 -839.363384114845 -0.012021792471 -839.363638377249 -0.000254262404 -839.363655388768 -0.000017011519 -839.363657694110 -0.000002305342 -839.363659454088 -0.000001759978 -839.363660023886 -0.000000569798 -839.363660082835 -0.000000058948 -839.363660103920 -0.000000021086 -839.363660106382 -0.000000002461 -839.363660106626 -0.000000000245 -839.363660106656 -0.000000000029 -839.363660106661 -0.000000000005 -839.363660107 25 8.353863622882e+02 -4.310586685758e+03 1.460624757705e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083737. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.92D-15 1.15D-09 XBig12= 6.41D+02 1.35D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.92D-15 1.15D-09 XBig12= 1.78D+02 2.19D+00. 84 vectors produced by pass 2 Test12= 9.92D-15 1.15D-09 XBig12= 1.05D+00 1.07D-01. 84 vectors produced by pass 3 Test12= 9.92D-15 1.15D-09 XBig12= 8.70D-04 2.42D-03. 74 vectors produced by pass 4 Test12= 9.92D-15 1.15D-09 XBig12= 3.46D-07 4.67D-05. 15 vectors produced by pass 5 Test12= 9.92D-15 1.15D-09 XBig12= 3.14D-11 6.54D-07. 3 vectors produced by pass 6 Test12= 9.92D-15 1.15D-09 XBig12= 4.41D-15 5.12D-09. InvSVY: IOpt=1 It= 1 EMax= 7.27D-15 Solved reduced A of dimension 428 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.286 -5.700 165.758 -13.790 -2.778 85.980 464.731 0.940 421.522 -40.661 -1.733 157.328 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1734.300S 2017-10-19T09:58:21.000+02:00 -18.83519 -18.79698 -18.79336 -18.76286 -10.06392 -9.99959 -9.99798 -9.94824 -9.94325 -9.93395 -9.93142 -9.92852 -9.92637 -9.92632 -9.92319 -9.92210 -9.92173 -9.92117 -1.04345 -0.98795 -0.95687 -0.95501 -0.80479 -0.79335 -0.73523 -0.70293 -0.69569 -0.69138 -0.64215 -0.59275 -0.58110 -0.56511 -0.55921 -0.52718 -0.49966 -0.48942 -0.46043 -0.45311 -0.43843 -0.43282 -0.42648 -0.41789 -0.40836 -0.40324 -0.38995 -0.38572 -0.37335 -0.36648 -0.36121 -0.35249 -0.34868 -0.33281 -0.32522 -0.31679 -0.31397 -0.30664 -0.29859 -0.26015 -0.25686 -0.24442 -0.24285 -0.22086 -0.21169 -0.12521 -0.08964 -0.05568 -0.04754 -0.03593 0.00922 0.02061 0.07607 0.08300 0.08980 0.09903 0.10403 0.11889 0.12595 0.12895 0.13970 0.14248 0.14440 0.15647 0.17117 0.17234 0.18164 0.19867 0.20184 0.20952 0.22092 0.22976 0.23499 0.23992 0.24397 0.25330 0.26721 0.27293 0.27614 0.28663 0.30503 0.31356 0.31590 0.32187 0.33258 0.33858 0.33940 0.35027 0.35375 0.35860 0.36241 0.37138 0.37503 0.37686 0.38427 0.38585 0.39465 0.40425 0.40633 0.41390 0.41876 0.42743 0.42859 0.44268 0.45784 0.46415 0.47622 0.48524 0.49191 0.50215 0.51817 0.53345 0.54796 0.56645 0.58015 0.58835 0.60224 0.60915 0.62057 0.62739 0.63522 0.65627 0.66015 0.67604 0.69323 0.71241 0.72681 0.73842 0.75952 0.78619 0.79098 0.80432 0.83203 0.83982 0.88647 0.89174 0.90132 0.93006 0.93474 0.94623 0.95447 0.96256 0.98875 0.99217 1.01528 1.03095 1.03804 1.05487 1.08719 1.10050 1.11220 1.13170 1.13854 1.17676 1.23827 1.25296 1.31777 1.35425 1.43360 1.47899 1.55747 1.65359 1.69818 1.73430 22.22660 22.38235 22.46888 22.50408 22.53828 22.54810 22.57072 22.61228 22.64188 22.65771 22.67243 22.71287 22.75932 22.76333 41.43774 41.51579 41.52489 41.53738 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 24 25 26 27 28 O O O O C C C C C C C C C C C C C C H H H H H H H H H H -0.400943 -0.215424 -0.417351 -0.326015 0.358632 0.011000 0.294570 -0.487669 -0.386525 0.091304 0.156692 -0.319133 -0.357645 -0.356030 -0.235613 -0.230587 -0.226918 0.171121 0.297212 0.275856 0.273429 0.266084 0.273128 0.234611 0.234946 0.235293 0.391710 0.394267 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O C C C C C C C C C C C C C C -0.009233 -0.215424 -0.023084 -0.326015 0.358632 0.011000 0.294570 -0.190457 -0.110670 0.091304 0.156692 -0.045705 -0.091561 -0.082902 -0.001003 0.004359 0.008375 0.171121 0.00000 -1.43639134e-01 -4.62402044e-01 5.91569771e-01 2.69285807e+02 -5.70006504e+00 1.65758161e+02 -1.37896719e+01 -2.77817093e+00 8.59795614e+01 -7.6660 -3.2144 -0.0006 0.0004 0.0006 3.9506 33.4991 50.4176 60.6663 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.3166 50.3729 60.6549 97.0348 112.9835 152.0412 168.4521 225.0149 238.6241 256.9028 272.7084 349.6986 380.8663 405.0461 416.2785 437.3534 463.3706 494.6925 530.2450 563.3026 580.3828 598.6097 613.3954 642.4329 677.8298 684.8996 702.0378 723.5121 727.6675 767.9394 801.7181 841.0092 853.9786 862.8905 869.9814 914.7562 948.9838 965.5143 987.8189 989.3186 992.3396 1007.0795 1026.1086 1027.1121 1085.4786 1114.1310 1138.4814 1172.8021 1175.4338 1190.7134 1230.4765 1235.5313 1294.1061 1313.2060 1320.2828 1381.7163 1384.5536 1403.0765 1434.0167 1439.2569 1474.7666 1481.1842 1536.3575 1562.6513 1580.5381 1587.4638 1608.1417 1647.2554 3050.3407 3130.4394 3140.7112 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