Gaussian 09 GINC-KIMIK2065 CBGUSER 000154890 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.0838 0 1 AuxInfo=1/0/N:11,10,6,7,8,5,4,9,2,3,1/CRV:1.3,2.3,4.3,5.3,8.3,10.1/rA:21OOO1CCCC3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s7;s1s3s8;s6;s10;s4;s5;s6;s6;s7;s8;s10;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16199.inp" -scrdir="/scratch/" chk=000154890.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 000154890 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 (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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 10 10 11 11 4 9 5 19 9 5 6 12 7 13 10 14 15 8 16 9 17 11 18 20 21 1.4503 1.3589 1.4261 0.9724 1.2263 1.5277 1.5271 1.0975 1.4904 1.0959 1.4975 1.0964 1.0967 1.3357 1.0857 1.4729 1.0839 1.3377 1.087 1.0844 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 1 1 1 5 5 6 2 2 2 4 4 7 4 4 4 10 10 14 5 5 8 7 7 9 1 1 3 6 6 11 10 10 20 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 9 19 5 6 12 6 12 12 4 7 13 7 13 13 10 14 15 14 15 15 8 16 16 9 17 17 3 8 8 11 18 18 20 21 21 121.4637 107.5533 110.8987 108.6352 105.4124 113.3823 109.069 109.1257 110.0601 108.5892 107.201 111.1404 110.1103 109.645 111.2707 109.7859 110.6407 108.7479 109.5639 106.7075 122.0578 118.3749 119.567 120.7615 121.0992 117.9982 122.3221 116.9643 120.6852 123.9182 117.45 118.6283 120.4021 121.604 117.9939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 4 4 19 19 19 1 1 1 6 6 6 12 12 12 1 1 1 5 5 5 12 12 12 2 2 4 4 13 13 4 4 14 14 15 15 5 5 16 16 7 7 17 17 6 6 18 18 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 4 4 4 9 9 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 5 6 12 3 8 4 7 13 2 7 13 2 7 13 2 7 13 10 14 15 10 14 15 10 14 15 8 16 8 16 8 16 11 18 11 18 11 18 9 17 9 17 1 3 1 3 20 21 20 21 43.6974 -81.5481 161.6034 164.742 -17.1851 61.3454 -176.7913 -58.4046 76.4928 -43.8423 -165.5398 -160.9771 78.6878 -43.0097 -39.1646 -159.4996 78.8028 -54.4844 -174.9211 67.5633 -178.2599 61.3034 -56.2121 59.9592 -60.4775 -177.993 -98.4658 81.7495 22.7357 -157.049 144.7043 -35.0805 118.268 -62.4197 -120.6853 58.627 -4.4019 174.9105 4.1172 179.7127 -176.1006 -0.5051 -8.5998 169.5066 175.6713 -6.2223 179.671 -0.4569 0.3662 -179.7617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3595 LenP2D= 12940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.75D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00293 0.00761 0.01214 0.01377 0.01659 0.01678 0.01740 0.02202 0.02911 0.02917 0.04058 0.04309 0.04728 0.04991 0.05539 0.05613 0.06600 0.07304 0.08058 0.09290 0.12205 0.12655 0.15074 0.15953 0.15980 0.15999 0.16056 0.17000 0.17625 0.18134 0.20019 0.21891 0.22242 0.23290 0.24458 0.28514 0.30024 0.31219 0.32573 0.32923 0.33970 0.34114 0.34138 0.34322 0.35214 0.35326 0.35469 0.35503 0.35668 0.36578 0.42074 0.46285 0.53198 0.56828 0.59037 0.91460 RFO step: Lambda=-2.47512712D-08. 1 2 3 0.00205776 0.00000241 0.00000000 0.00000171 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.81701 2.65893 2.79105 1.87577 2.36163 2.92402 2.92950 2.09157 2.85749 2.10220 2.86163 2.10169 2.08919 2.56797 2.07002 2.81406 2.06780 2.55971 2.08141 2.06979 2.07300 2.08090 1.90545 1.96676 1.91913 1.79555 1.95741 1.91015 1.90748 1.97683 1.83919 1.91233 1.94430 1.87497 1.91619 1.97663 1.86579 1.92174 1.90343 1.92459 1.86750 2.10553 2.05738 2.11861 2.13865 2.13584 2.00626 2.07868 2.04950 2.15385 2.18006 2.02268 2.08041 2.12077 2.12466 2.03761 0.71300 -1.48464 2.76819 2.95220 -0.23929 1.16591 -2.98768 -0.92711 1.28868 -0.78108 -2.88028 -2.81766 1.39576 -0.70344 -0.69771 -2.76748 1.41651 -1.01357 -3.11028 1.15025 3.06668 0.96997 -1.05269 0.94521 -1.15151 3.10902 -1.71577 1.36467 0.43470 -2.76805 2.50944 -0.69330 2.22978 -0.92045 -1.97827 1.15468 0.06752 -3.08271 0.03916 3.10197 -3.03911 0.02371 -0.16134 2.92802 3.05362 -0.14020 3.13057 -0.02906 -0.00212 3.12143 0.00000 0.00003 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00018 -0.00012 -0.00003 0.00003 -0.00002 0.00002 -0.00005 0.00000 -0.00006 -0.00008 -0.00002 -0.00003 -0.00008 -0.00002 -0.00011 -0.00003 -0.00004 -0.00006 -0.00002 -0.00002 -0.00012 0.00004 0.00007 0.00023 0.00002 -0.00034 0.00005 0.00000 0.00006 0.00007 -0.00005 0.00001 -0.00008 -0.00001 0.00007 -0.00029 0.00009 0.00004 0.00004 0.00004 -0.00001 -0.00011 0.00011 -0.00002 0.00012 -0.00012 0.00004 0.00013 -0.00018 -0.00005 0.00005 -0.00001 0.00002 0.00006 -0.00008 0.00010 0.00031 0.00020 0.00000 -0.00020 0.00032 0.00042 0.00042 0.00028 0.00014 0.00020 0.00038 0.00024 0.00030 0.00019 0.00005 0.00010 0.00212 0.00223 0.00230 0.00210 0.00221 0.00228 0.00227 0.00238 0.00245 -0.00048 -0.00051 -0.00035 -0.00038 -0.00045 -0.00048 0.00064 0.00068 0.00034 0.00038 0.00043 0.00047 0.00023 0.00000 0.00027 0.00005 0.00005 -0.00015 0.00025 0.00005 0.00003 0.00005 -0.00001 0.00001 0.00004 0.00013 0.00003 -0.00001 -0.00001 -0.00004 0.00003 0.00003 0.00000 0.00006 -0.00001 0.00001 0.00003 0.00002 0.00000 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00009 -0.00011 0.00004 -0.00006 0.00004 0.00000 0.00009 0.00001 0.00000 0.00007 -0.00005 -0.00012 0.00001 -0.00005 0.00002 0.00003 -0.00002 0.00001 0.00007 -0.00007 0.00001 0.00004 -0.00003 -0.00002 0.00001 -0.00006 0.00005 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00004 0.00006 0.00008 -0.00024 -0.00023 -0.00026 -0.00012 -0.00026 0.00050 0.00038 0.00051 0.00037 0.00025 0.00039 0.00036 0.00024 0.00038 0.00058 0.00058 0.00058 0.00059 0.00059 0.00059 0.00058 0.00057 0.00058 -0.00061 -0.00055 -0.00045 -0.00040 -0.00055 -0.00049 0.00051 0.00047 0.00047 0.00043 0.00049 0.00045 0.00020 0.00012 0.00014 0.00007 0.00018 0.00019 0.00025 0.00025 -0.00008 -0.00008 -0.00004 -0.00004 -0.00004 -0.00005 -0.00009 -0.00003 0.00002 -0.00006 0.00005 -0.00002 0.00000 0.00000 -0.00009 -0.00001 0.00000 -0.00006 -0.00002 -0.00008 -0.00001 -0.00003 -0.00004 -0.00001 -0.00001 -0.00011 0.00005 0.00016 0.00012 0.00007 -0.00040 0.00009 0.00000 0.00015 0.00008 -0.00005 0.00008 -0.00013 -0.00013 0.00008 -0.00034 0.00012 0.00006 0.00003 0.00004 0.00006 -0.00018 0.00012 0.00002 0.00010 -0.00013 0.00006 0.00007 -0.00013 -0.00005 0.00008 -0.00003 0.00001 0.00006 -0.00007 0.00006 0.00037 0.00028 -0.00024 -0.00043 0.00006 0.00030 0.00017 0.00078 0.00052 0.00071 0.00075 0.00049 0.00068 0.00055 0.00029 0.00048 0.00270 0.00281 0.00288 0.00269 0.00280 0.00288 0.00284 0.00295 0.00303 -0.00108 -0.00106 -0.00080 -0.00078 -0.00100 -0.00098 0.00115 0.00115 0.00081 0.00081 0.00092 0.00091 0.00043 0.00013 0.00042 0.00012 0.00023 0.00003 0.00050 0.00030 -0.00005 -0.00002 -0.00005 -0.00002 2.81696 2.65888 2.79096 1.87573 2.36164 2.92396 2.92955 2.09155 2.85749 2.10219 2.86154 2.10168 2.08920 2.56792 2.07000 2.81398 2.06779 2.55968 2.08136 2.06978 2.07299 2.08080 1.90550 1.96692 1.91925 1.79562 1.95701 1.91024 1.90748 1.97698 1.83927 1.91227 1.94439 1.87483 1.91606 1.97671 1.86545 1.92185 1.90349 1.92461 1.86754 2.10559 2.05720 2.11873 2.13867 2.13593 2.00613 2.07873 2.04957 2.15372 2.18002 2.02276 2.08038 2.12078 2.12473 2.03755 0.71306 -1.48426 2.76848 2.95196 -0.23972 1.16597 -2.98738 -0.92695 1.28946 -0.78056 -2.87957 -2.81691 1.39625 -0.70276 -0.69716 -2.76719 1.41699 -1.01086 -3.10747 1.15313 3.06938 0.97277 -1.04981 0.94805 -1.14856 3.11205 -1.71686 1.36360 0.43390 -2.76883 2.50844 -0.69428 2.23093 -0.91930 -1.97746 1.15549 0.06844 -3.08179 0.03959 3.10210 -3.03869 0.02382 -0.16112 2.92806 3.05412 -0.13989 3.13052 -0.02909 -0.00216 3.12141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000010 0.008374 0.002058 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.412477e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 10 10 11 11 4 9 5 19 9 5 6 12 7 13 10 14 15 8 16 9 17 11 18 20 21 1.4907 1.407 1.477 0.9926 1.2497 1.5473 1.5502 1.1068 1.5121 1.1124 1.5143 1.1122 1.1056 1.3589 1.0954 1.4891 1.0942 1.3545 1.1014 1.0953 1.097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 1 1 1 5 5 6 2 2 2 4 4 7 4 4 4 10 10 14 5 5 8 7 7 9 1 1 3 6 6 11 10 10 20 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 9 19 5 6 12 6 12 12 4 7 13 7 13 13 10 14 15 14 15 15 8 16 16 9 17 17 3 8 8 11 18 18 20 21 21 119.2271 109.1743 112.687 109.9579 102.8775 112.1511 109.4434 109.2907 113.2639 105.3781 109.5682 111.4004 107.4277 109.7895 113.2524 106.9018 110.1075 109.0583 110.2707 106.9999 120.638 117.879 121.3875 122.5357 122.3744 114.9503 119.0995 117.4277 123.4065 124.9084 115.8911 119.1987 121.5114 121.7343 116.7467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 4 4 19 19 19 1 1 1 6 6 6 12 12 12 1 1 1 5 5 5 12 12 12 2 2 4 4 13 13 4 4 14 14 15 15 5 5 16 16 7 7 17 17 6 6 18 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 4 4 4 9 9 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 5 6 12 3 8 4 7 13 2 7 13 2 7 13 2 7 13 10 14 15 10 14 15 10 14 15 8 16 8 16 8 16 11 18 11 18 11 18 9 17 9 17 1 3 1 3 20 21 20 40.852 -85.0633 158.6057 169.1484 -13.7103 66.8017 -171.1816 -53.1197 73.8362 -44.7526 -165.028 -161.4402 79.971 -40.3044 -39.9759 -158.5647 81.1599 -58.073 -178.2057 65.9044 175.7081 55.5754 -60.3145 54.1563 -65.9764 178.1337 -98.3066 78.1896 24.9064 -158.5974 143.7804 -39.7234 127.7571 -52.7379 -113.3467 66.1584 3.8689 -176.6261 2.2436 177.7301 -174.1282 1.3583 -9.2443 167.7633 174.9595 -8.0328 179.3686 -1.6652 -0.1214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.0838 AuxInfo=1/0/N:11,10,6,7,8,5,4,9,2,3,1/CRV:1.3,2.3,4.3,5.3,8.3,10.1/rA:21OOO1CCCC3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s7;s1s3s8;s6;s10;s4;s5;s6;s6;s7;s8;s10;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.033891 0.000000 2.265546 4.631843 0.000000 1.450347 2.421157 3.572132 0.000000 2.453154 1.426086 4.101042 1.527661 0.000000 2.418856 3.766779 4.132349 1.527065 2.552903 0.000000 2.778625 2.368553 3.542452 2.489429 1.490381 3.204364 0.000000 2.414833 3.256129 2.348826 2.810778 2.473553 3.425309 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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 H 1S 2S 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 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 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 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 H 1S|2S|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 1.13227 0.85939 0.94536 0.87077 1.27049 0.98554 1.21004 0.43296 0.10843 0.37513 1.13231 0.85945 0.94652 0.90598 1.18309 1.17687 1.10025 0.43049 0.35796 0.30653 1.13250 0.85916 0.97709 0.84953 1.11476 1.07814 1.19403 0.37878 0.22451 0.40339 1.17442 0.81398 0.74657 0.57103 0.91579 0.72592 0.92300 0.02248 0.03688 0.18137 1.17431 0.81406 0.74174 0.59144 0.82781 0.94919 0.83031 0.03920 0.19801 -0.02110 1.17421 0.81416 0.72868 0.64161 0.87159 0.93570 0.90065 0.07923 0.26004 0.13313 1.17442 0.81406 0.76365 0.46329 0.82950 0.91866 0.85423 0.16075 -0.05734 0.16284 1.17439 0.81408 0.76216 0.51257 0.82156 0.95499 0.85334 0.17359 0.10166 0.17926 1.17448 0.81403 0.80298 0.19737 0.81520 0.85144 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2.526040 3.632827 0.000000 2.528966 1.476960 4.168901 1.547323 0.000000 2.490569 3.868936 4.278227 1.550225 2.570265 0.000000 2.876446 2.377480 3.632317 2.527482 1.512116 3.246719 0.000000 2.475398 3.258371 2.414242 2.838242 2.495493 3.496601 1.358914 0.000000 1.407044 3.586593 1.249719 2.500045 2.931184 3.263449 2.498173 1.489136 0.000000 2.982625 5.053755 4.634862 2.559267 3.927737 1.514309 4.615461 4.584354 3.923094 0.000000 3.763757 6.209964 4.844535 3.690341 5.003862 2.544714 5.399602 5.120065 4.400086 1.354541 0.000000 2.045149 2.646785 4.329845 1.106813 2.181606 2.182179 3.448970 3.827599 3.319158 2.764691 4.041988 0.000000 3.444963 2.125914 5.156543 2.159348 1.112434 2.634386 2.159405 3.331724 3.906852 4.071222 5.177370 2.633061 0.000000 3.428115 3.993630 5.313372 2.154673 2.738379 1.112166 3.623402 4.208202 4.221193 2.151722 3.209493 2.516473 2.342043 0.000000 2.793311 4.258419 4.032509 2.191765 2.824310 1.105554 2.962414 3.048930 3.075020 2.162272 2.674491 3.099746 2.905746 1.782733 0.000000 3.971665 2.870225 4.540196 3.508989 2.243987 4.073399 1.095406 2.144089 3.498683 5.518030 6.272579 4.374181 2.497752 4.247526 3.685678 0.000000 3.430229 4.180843 2.643123 3.916924 3.510418 4.425491 2.153227 1.094234 2.188513 5.453554 5.803814 4.916586 4.256905 5.135897 3.797687 2.515454 0.000000 3.308713 5.173426 5.183176 2.845930 4.280860 2.227759 5.223201 5.277621 4.494175 1.101432 2.122166 2.600518 4.419653 2.609012 3.124950 6.155323 6.226083 0.000000 3.606175 0.992613 5.398401 2.770866 2.032171 4.055141 3.250186 4.152233 4.309531 5.117558 6.378131 2.505810 2.351852 4.010056 4.651946 3.722032 5.123690 5.045451 0.000000 4.529393 7.097221 5.514495 4.574782 5.976019 3.540809 6.434560 6.095496 5.228647 2.141333 1.095287 4.753980 6.167097 4.133133 3.766681 7.338440 6.762726 2.464492 7.195234 0.000000 4.020978 6.458579 4.695003 4.028909 5.143101 2.815288 5.242697 4.854774 4.314271 2.145057 1.096982 4.623613 5.312807 3.510940 2.486531 6.026102 5.371071 3.111888 6.767927 1.866681 0.000000 1.4223328 0.8935539 0.6609176 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3576 LenP2D= 12802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.99D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -535.533810841556 -535.479811103792 0.053999737764 -535.665923895563 -0.186112791770 -535.717342295921 -0.051418400359 -535.776526297252 -0.059184001331 -535.779897767165 -0.003371469912 -535.780123540444 -0.000225773279 -535.780232475916 -0.000108935473 -535.780236226601 -0.000003750684 -535.780227438111 0.000008788489 -535.780227715634 -0.000000277522 -535.780227655675 0.000000059959 -535.780227743852 -0.000000088177 -535.780227753578 -0.000000009726 -535.780227754009 -0.000000000432 -535.780227754072 -0.000000000063 -535.780227754085 -0.000000000013 -535.780227754 17 5.340536956418e+02 -2.501301546043e+03 8.072356163985e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.67950601e-02 -2.18080246e+00 9.66279314e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.014369907 -0.000877864 -0.030428067 -0.029646783 0.009696229 -0.012047014 0.012775039 0.035481610 -0.016570877 0.000057497 -0.008380282 0.011436833 0.010298738 -0.003854783 0.006052911 0.004991183 -0.000494984 0.002210243 -0.011457800 -0.012925486 0.012923937 0.000880242 0.006288081 0.000702666 -0.015281638 -0.004645814 0.025047827 -0.001528893 -0.005840339 0.001144077 0.009115287 0.005565385 0.001428547 0.001271605 -0.001196927 -0.006192595 0.007823608 -0.007122976 0.009715032 -0.003099190 -0.009105400 0.001319585 -0.001947126 0.003285889 0.004346709 -0.006005321 -0.004008581 0.003454819 0.000536562 0.007354225 0.001587999 0.000337715 -0.005358777 -0.007933620 0.000462913 -0.013385863 -0.012375590 0.006784841 0.003749341 -0.001888863 -0.000738388 0.005777315 0.006065443 0.035481610 0.010491311 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -535.791806848284 -535.791887080521 -0.000080232237 -535.791882972315 0.000004108205 -535.791887810085 -0.000004837770 -535.791909250894 -0.000021440808 -535.791908898731 0.000000352162 -535.791909429273 -0.000000530542 -535.791909469448 -0.000000040175 -535.791909496572 -0.000000027123 -535.791909496792 -0.000000000220 -535.791909496843 -0.000000000051 -535.791909496846 -0.000000000003 -535.791909497 12 5.332593683431e+02 -2.470177600549e+03 7.922396013717e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 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 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 -18.801821 -18.784242 -18.756475 -10.030657 -9.988048 -9.983697 -9.945087 -9.938473 -9.924050 -9.915888 -9.898711 -1.001799 -0.952763 -0.931659 -0.764065 -0.743570 -0.695793 -0.639791 -0.595575 -0.576905 -0.517264 -0.496226 -0.477755 -0.466654 -0.445166 -0.421836 -0.415141 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15.959193 15.959010 15.955323 15.954817 15.956489 15.957279 15.956849 2.472454 2.515554 2.749777 1.680858 1.546279 1.664557 1.624339 1.600565 1.728182 1.393418 1.413908 1.262218 1.470155 1.503791 1.298906 1.295231 1.322245 1.426597 1.579789 1.893582 1.689758 1.406870 1.312290 2.085254 2.033645 1.413323 2.381448 2.043494 1.402604 2.411666 1.799404 1.333162 2.033864 1.839248 1.899677 1.696447 1.315671 1.276555 1.453036 1.384166 1.367829 1.308502 1.286530 1.454895 1.615090 1.768776 1.584414 1.355692 1.933251 1.219252 1.696450 1.272686 1.454108 1.554955 1.634082 1.515708 1.316934 1.682329 1.915304 1.523085 1.621802 1.736549 2.059095 1.699230 2.183676 1.839855 2.032124 1.904343 1.567688 2.081316 1.782546 2.011380 2.105374 2.937948 2.103519 2.001265 2.944213 2.045454 2.718302 2.154328 2.512068 2.731659 2.470489 2.582824 2.767174 2.846085 2.801539 2.838594 2.908837 3.027126 2.936438 2.919500 2.942686 2.901923 2.860643 2.738368 2.695283 2.681006 2.727082 2.851832 2.784363 2.802671 2.780856 2.879517 2.915128 4.868145 5.124444 5.388406 57.408661 57.399786 57.395979 57.404072 57.394905 57.389995 57.390265 57.394280 105.851353 105.845423 105.839643 5.332593683431D+02 PT881.500S Fri Sep 1 00:42:46 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O C C C C C C C C H H H H H H H H H H -0.190376 -0.399453 -0.211884 -0.111441 -0.144978 -0.538999 -0.084073 -0.347577 0.190503 -0.005672 -0.578269 0.242837 0.204229 0.219161 0.239371 0.239926 0.266075 0.222484 0.340549 0.225212 0.222376 0.00000 -9.98370 -9.94509 -9.93847 -9.92405 -9.91589 -9.89871 -1.00180 -0.95276 -0.93166 -0.76406 -0.74357 -0.69579 -0.63979 -0.59557 -0.57691 -0.51726 -0.49623 -0.47776 -0.46665 -0.44517 -0.42184 -0.41514 -0.40092 -0.37493 -0.37231 -0.36916 -0.35922 -0.34147 -0.31668 -0.30616 -0.29442 -0.26786 -0.25583 -0.24375 -0.23052 -0.22310 -0.10251 -0.03131 0.00536 0.03542 0.03986 0.07711 0.09448 0.09652 0.10847 0.11276 0.11709 0.12443 0.14302 0.15860 0.16592 0.17826 0.18010 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0.23770 -0.59534 0.37798 -0.20337 0.30776 -0.10255 0.07643 -0.04111 0.18040 0.52318 -0.01980 -0.35208 -0.78185 0.30861 -0.29407 -0.50498 0.39175 -0.43887 -0.97717 -0.09460 0.32145 -1.36760 1.77778 0.60071 1.73159 -0.61778 1.04524 -2.00658 -0.29007 -0.06827 -0.33107 -0.02896 -0.02760 -0.01581 -0.01873 0.02929 -0.04829 -0.00849 0.08373 0.01289 -0.02979 0.01142 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 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 H 1S 2S 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 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 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 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 H 1S|2S|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 1.13242 0.85925 0.95492 0.89144 1.24577 0.97458 1.19076 0.42968 0.15070 0.38257 1.13241 0.85938 0.95056 0.92144 1.14811 1.15624 1.11825 0.43162 0.35642 0.34587 1.13256 0.85911 0.98018 0.86004 1.11398 1.06589 1.18479 0.38924 0.23355 0.40264 1.17450 0.81398 0.74463 0.59013 0.89919 0.71436 0.91747 0.02495 0.05891 0.16056 1.17441 0.81408 0.73842 0.62306 0.81021 0.93192 0.81891 0.03978 0.18181 0.01306 1.17427 0.81419 0.72732 0.65682 0.86231 0.92559 0.89214 0.08415 0.22893 0.14311 1.17448 0.81409 0.76447 0.48528 0.81510 0.91210 0.84445 0.16201 -0.05286 0.15912 1.17443 0.81413 0.76193 0.52034 0.81239 0.94999 0.84342 0.17969 0.08383 0.16763 1.17460 0.81403 0.80356 0.23906 0.79288 0.83724 0.82419 0.14628 0.01433 0.15885 1.17449 0.81418 0.76216 0.43006 0.86700 0.82904 0.87286 0.01877 0.12699 0.09145 1.17446 0.81429 0.75652 0.59233 0.90820 0.81900 0.87972 0.18942 0.20251 0.24152 0.51484 0.25012 0.51279 0.29214 0.50807 0.28645 0.51075 0.24961 0.51251 0.24751 0.50872 0.23435 0.51469 0.27338 0.48808 0.17133 0.51274 0.26624 0.51250 0.26967 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O C C C C C C C C H H H H H H H H H H -0.212079 -0.420303 -0.221965 -0.098690 -0.145641 -0.508824 -0.078221 -0.307783 0.194982 0.012990 -0.577978 0.235032 0.195075 0.205475 0.239639 0.239978 0.256932 0.211935 0.340590 0.221024 0.217833 0.00000 8.76231909e-02 -2.24020982e+00 1.05703945e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2227 -5.6940 2.6867 6.3000 -66.3609 -67.0490 -62.6519 1.2668 -4.0401 8.4716 -1.0070 -1.6951 2.7020 1.2668 -4.0401 8.4716 18.3630 -44.2621 -2.4588 -12.2920 13.1684 3.5651 -9.0678 -5.3293 0.5877 -0.4872 -1370.3284 -779.6947 -266.3061 31.8908 -57.2114 52.4085 53.3453 -6.1755 20.1731 -342.9519 -249.8609 -147.1002 26.0653 5.2444 14.6800 0 -535.7919095 5.653E-9 1.492E-5 -0.7486663,-1.2602412,2.0089075,0.9418129,-3.0037409,6.2984601 C01 [X(C8H10O3)] 0.0876232 -2.2402098 1.0570394 @ 0.000019690 -0.000019997 -0.000026061 0.000017518 -0.000036626 0.000018236 -0.000008427 -0.000026086 0.000013311 -0.000041179 -0.000005981 -0.000024280 0.000012568 0.000023340 -0.000013234 0.000027456 0.000006105 0.000021006 0.000010173 0.000028811 -0.000001270 0.000012289 -0.000021413 -0.000002128 -0.000020560 0.000029601 0.000021374 -0.000014422 0.000002116 0.000003319 -0.000011277 -0.000005735 -0.000002003 0.000001441 -0.000006139 0.000008060 0.000003789 0.000004724 0.000005896 -0.000005429 0.000004968 -0.000012644 -0.000003759 -0.000002203 0.000004076 -0.000004895 -0.000009079 -0.000018368 0.000000920 0.000000605 -0.000009425 0.000005439 0.000009516 0.000009170 0.000000556 0.000016618 0.000002599 -0.000004006 0.000003681 0.000005159 0.000002115 0.000003172 -0.000002795 144.0838 AuxInfo=1/0/N:11,10,6,7,8,5,4,9,2,3,1/CRV:1.3,2.3,4.3,5.3,8.3,10.1/rA:21OOO1CCCC3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s7;s1s3s8;s6;s10;s4;s5;s6;s6;s7;s8;s10;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000154890 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.0838 0 1 AuxInfo=1/0/N:11,10,6,7,8,5,4,9,2,3,1/CRV:1.3,2.3,4.3,5.3,8.3,10.1/rA:21OOO1CCCC3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s7;s1s3s8;s6;s10;s4;s5;s6;s6;s7;s8;s10;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21451.inp" -scrdir="/scratch/" chk=000154890-Freq.chk nprocshared=12 mem=21GB #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 000154890 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 (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| 0.000047 0.000017 0.026559 0.006762 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.040298e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 608.8867238786 130 304 130 41 41 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 21 21 21 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 0 144.0838 AuxInfo=1/0/N:11,10,6,7,8,5,4,9,2,3,1/CRV:1.3,2.3,4.3,5.3,8.3,10.1/rA:21OOO1CCCC3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s7;s1s3s8;s6;s10;s4;s5;s6;s6;s7;s8;s10;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.164507 0.000000 2.291702 4.684102 0.000000 1.490696 2.526040 3.632828 0.000000 2.528966 1.476960 4.168901 1.547322 0.000000 2.490569 3.868936 4.278227 1.550225 2.570265 0.000000 2.876445 2.377480 3.632317 2.527482 1.512116 3.246719 0.000000 2.475398 3.258371 2.414243 2.838241 2.495492 3.496601 1.358914 0.000000 1.407044 3.586593 1.249719 2.500045 2.931185 3.263449 2.498173 1.489136 0.000000 2.982625 5.053755 4.634863 2.559267 3.927736 1.514309 4.615460 4.584353 3.923094 0.000000 3.763757 6.209963 4.844535 3.690341 5.003862 2.544713 5.399601 5.120065 4.400086 1.354541 0.000000 2.045149 2.646785 4.329845 1.106813 2.181606 2.182179 3.448970 3.827599 3.319159 2.764690 4.041987 0.000000 3.444964 2.125915 5.156544 2.159348 1.112435 2.634387 2.159405 3.331724 3.906853 4.071222 5.177369 2.633062 0.000000 3.428116 3.993630 5.313373 2.154673 2.738379 1.112167 3.623402 4.208202 4.221193 2.151722 3.209493 2.516474 2.342043 0.000000 2.793312 4.258419 4.032510 2.191766 2.824311 1.105554 2.962414 3.048930 3.075021 2.162273 2.674491 3.099746 2.905747 1.782733 0.000000 3.971666 2.870225 4.540197 3.508989 2.243988 4.073399 1.095407 2.144089 3.498683 5.518030 6.272579 4.374182 2.497752 4.247526 3.685678 0.000000 3.430228 4.180843 2.643123 3.916924 3.510418 4.425491 2.153228 1.094234 2.188513 5.453554 5.803814 4.916586 4.256905 5.135897 3.797687 2.515455 0.000000 3.308714 5.173425 5.183176 2.845930 4.280859 2.227759 5.223201 5.277620 4.494175 1.101432 2.122165 2.600518 4.419653 2.609012 3.124950 6.155323 6.226082 0.000000 3.606175 0.992612 5.398400 2.770865 2.032171 4.055141 3.250185 4.152232 4.309531 5.117557 6.378131 2.505810 2.351852 4.010055 4.651946 3.722031 5.123690 5.045451 0.000000 4.529393 7.097221 5.514496 4.574783 5.976019 3.540809 6.434560 6.095496 5.228647 2.141333 1.095288 4.753980 6.167097 4.133134 3.766681 7.338440 6.762726 2.464492 7.195233 0.000000 4.020978 6.458579 4.695004 4.028910 5.143101 2.815288 5.242697 4.854774 4.314272 2.145057 1.096982 4.623613 5.312807 3.510940 2.486531 6.026102 5.371071 3.111888 6.767927 1.866681 0.000000 C8H10O3 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 0 144.0838 AuxInfo=1/0/N:11,10,6,7,8,5,4,9,2,3,1/CRV:1.3,2.3,4.3,5.3,8.3,10.1/rA:21OOO1CCCC3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s7;s1s3s8;s6;s10;s4;s5;s6;s6;s7;s8;s10;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 1.4223327 0.8935540 0.6609176 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= 3741 NPrTT= 19176 LenC2= 3576 LenP2D= 12802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.99D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -535.553626106780 -535.618356382830 -0.064730276050 -535.630960653161 -0.012604270331 -535.355620241564 0.275340411597 -535.775991842932 -0.420371601369 -535.788774799618 -0.012782956685 -535.791709404512 -0.002934604894 -535.791873245210 -0.000163840698 -535.791886791170 -0.000013545960 -535.791891033578 -0.000004242409 -535.791909418457 -0.000018384879 -535.791909501112 -0.000000082655 -535.791909489045 0.000000012067 -535.791909597374 -0.000000108330 -535.791909614703 -0.000000017328 -535.791909615392 -0.000000000689 -535.791909615412 -0.000000000020 -535.791909615422 -0.000000000010 -535.791909615 18 5.332593559610e+02 -2.470177573597e+03 7.922395841423e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37452698. IVT= 71848 IEndB= 71848 NGot= 2818572288 MDV= 2782243571 LenX= 2782243571 LenY= 2782226230 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 2818571944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387132. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.53D-15 1.52D-09 XBig12= 2.10D+02 6.54D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.53D-15 1.52D-09 XBig12= 1.07D+02 2.45D+00. 63 vectors produced by pass 2 Test12= 5.53D-15 1.52D-09 XBig12= 4.18D-01 9.56D-02. 63 vectors produced by pass 3 Test12= 5.53D-15 1.52D-09 XBig12= 2.91D-04 2.18D-03. 38 vectors produced by pass 4 Test12= 5.53D-15 1.52D-09 XBig12= 3.91D-08 2.74D-05. 4 vectors produced by pass 5 Test12= 5.53D-15 1.52D-09 XBig12= 4.52D-12 2.21D-07. 1 vectors produced by pass 6 Test12= 5.53D-15 1.52D-09 XBig12= 9.21D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 295 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.263 11.253 106.640 -4.456 3.831 72.551 142.335 37.682 234.902 -7.496 1.063 125.493 (Enter /mnt/data/applications/G09/g09/l716.exe) PT541.100S Fri Sep 1 00:44:41 2017 -18.80182 -18.78424 -18.75647 -10.03066 -9.98805 -9.98370 -9.94509 -9.93847 -9.92405 -9.91589 -9.89871 -1.00180 -0.95276 -0.93166 -0.76407 -0.74357 -0.69579 -0.63979 -0.59558 -0.57691 -0.51726 -0.49623 -0.47776 -0.46665 -0.44517 -0.42184 -0.41514 -0.40092 -0.37493 -0.37231 -0.36916 -0.35922 -0.34147 -0.31668 -0.30616 -0.29442 -0.26786 -0.25583 -0.24375 -0.23052 -0.22310 -0.10251 -0.03131 0.00536 0.03542 0.03986 0.07710 0.09448 0.09652 0.10847 0.11276 0.11709 0.12443 0.14302 0.15860 0.16592 0.17826 0.18010 0.19481 0.20019 0.21476 0.22823 0.24769 0.26835 0.28248 0.28915 0.29893 0.30436 0.31304 0.31510 0.33314 0.33737 0.35458 0.36977 0.38447 0.38921 0.40013 0.41004 0.42523 0.45144 0.45535 0.47538 0.49426 0.50597 0.51765 0.53726 0.54340 0.58739 0.61068 0.62788 0.68436 0.73697 0.75827 0.76748 0.78517 0.79518 0.82360 0.84276 0.86748 0.88497 0.90701 0.92664 0.94880 0.98398 1.00249 1.03143 1.07554 1.09366 1.11411 1.15309 1.17997 1.20053 1.22782 1.28364 1.35110 1.38382 1.61145 1.71191 1.77123 22.30147 22.40266 22.48197 22.50184 22.57885 22.63206 22.67030 22.68264 41.47999 41.52266 41.56513 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 O O O C C C C C C C C H H H H H H H H H H -0.212077 -0.420313 -0.221969 -0.098710 -0.145591 -0.508829 -0.078198 -0.307803 0.194991 0.012989 -0.577982 0.235035 0.195064 0.205475 0.239635 0.239963 0.256933 0.211934 0.340590 0.221023 0.217840 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O C C C C C C C C -0.212077 -0.079724 -0.221969 0.136325 0.049472 -0.063719 0.161765 -0.050869 0.194991 0.224923 -0.139118 0.00000 1.34127878e-01 -2.24001804e+00 1.05258131e+00 9.52632147e+01 1.12534713e+01 1.06639971e+02 -4.45559781e+00 3.83064245e+00 7.25514355e+01 -11.8190 -8.6218 -0.0005 0.0006 0.0006 10.8068 43.8696 53.4073 67.6808 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 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 43.8121 53.3388 67.6506 128.9528 153.3376 222.3356 237.7083 285.8639 315.4419 385.1495 410.6609 455.7650 477.8370 541.4622 563.8254 627.5029 675.0627 723.0716 808.8859 853.7819 881.6671 886.0905 917.6884 947.9318 967.4228 981.7692 996.0958 996.6833 1042.8761 1054.6329 1118.5944 1126.4894 1181.3974 1209.1220 1228.8003 1248.7985 1292.4921 1307.1918 1328.8996 1343.5139 1356.8061 1397.0481 1428.7949 1448.6278 1624.9843 1666.4257 1669.4619 2947.8808 2957.3775 3018.8388 3047.6708 3081.5328 3097.7224 3144.9648 3177.4376 3201.9556 3539.6410 2.6919 3.6435 4.6450 3.7149 3.2214 3.9635 1.1423 5.0282 4.2917 2.3236 5.2495 3.3078 3.4175 3.9061 3.9823 1.7543 3.7182 4.9896 2.0130 3.9408 2.9976 3.6529 1.8170 1.3391 2.3203 2.5210 1.2620 1.3804 3.0477 2.3338 1.8356 2.1557 1.0937 1.3683 1.4345 1.2091 1.2289 1.3658 1.5014 1.2418 1.4805 1.7413 1.1681 1.1101 9.7918 4.8312 8.0122 1.0737 1.0749 1.0862 1.0929 1.0775 1.0768 1.0880 1.0999 1.1146 1.0663 0.0030 0.0061 0.0125 0.0364 0.0446 0.1154 0.0380 0.2421 0.2516 0.2031 0.5216 0.4048 0.4597 0.6747 0.7459 0.4070 0.9983 1.5370 0.7760 1.6925 1.3729 1.6898 0.9016 0.7089 1.2795 1.4317 0.7378 0.8079 1.9529 1.5294 1.3532 1.6117 0.8994 1.1786 1.2761 1.1109 1.2096 1.3750 1.5622 1.3206 1.6058 2.0024 1.4050 1.3726 15.2338 7.9045 13.1569 5.4972 5.5392 5.8323 5.9812 6.0285 6.0877 6.3406 6.5425 6.7327 7.8713 0.0191 0.9581 1.3257 1.2532 2.0034 15.7816 149.5943 12.4053 4.6267 0.1122 3.6587 4.3266 7.5610 8.1080 8.9806 16.3527 10.1560 12.6807 29.7525 15.9371 52.9500 9.0575 20.9909 56.3810 75.1476 60.0568 4.1316 2.6901 54.5775 74.0927 42.3914 7.3796 59.8494 25.4417 30.7499 1.9743 3.8014 9.8683 1.5204 4.7901 16.7667 3.8385 5.4214 13.9635 152.2942 11.3924 117.5965 7.4561 67.8623 14.7681 18.5976 29.6154 4.3870 5.6913 9.3740 25.1264 8.2149 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.03 0.04 0.06 0.07 0.00 -0.07 -0.07 0.03 0.03 0.04 0.04 0.06 0.01 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