Gaussian 09 GINC-KIMIK2020 CBGUSER 000170022 EM64L-G09RevD.01 7-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 132.0731 0 1 AuxInfo=1/0/N:9,8,7,5,6,4,10,2,3,1/CRV:7.3,9.1/rA:20OOO1CCCCCCC3HHHHHHHHHH/rB:;;s1;s1;s4;s5s6;s4;s5s8;s2s3s6;s4;s5;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6257.inp" -scrdir="/scratch/" chk=000170022.chk nprocshared=4 mem=7GB #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 000170022 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 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 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 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 (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 5 6 6 6 7 7 8 8 8 9 9 4 5 10 20 10 6 8 11 7 9 12 7 10 13 14 15 9 16 17 18 19 1.451 1.447 1.3555 0.9809 1.2221 1.532 1.5295 1.0928 1.5293 1.5275 1.0922 1.5323 1.4945 1.0973 1.0935 1.0968 1.5292 1.093 1.0963 1.0957 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 10 1 1 1 6 6 8 1 1 1 7 7 9 4 4 4 7 7 10 5 5 5 6 6 14 4 4 4 9 9 16 5 5 5 8 8 18 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 5 20 6 8 11 8 11 11 7 9 12 9 12 12 7 10 13 10 13 13 6 14 15 14 15 15 9 16 17 16 17 17 8 18 19 18 19 19 3 6 6 96.9323 111.9243 100.4756 100.1463 111.9656 113.2363 114.711 114.3987 101.2715 101.355 112.5467 110.735 114.6189 114.721 102.0482 113.7268 110.8435 113.4889 108.2069 108.3411 101.964 112.3437 109.5073 116.1308 108.9157 107.7809 102.0964 114.1081 110.1766 113.2061 109.1673 107.9516 102.0391 110.7593 112.9331 109.5142 113.1069 108.3821 124.2698 110.6793 125.0508 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 D67 D68 5 5 5 4 4 4 20 20 1 1 1 8 8 8 11 11 11 1 1 1 6 6 6 11 11 11 1 1 1 9 9 9 12 12 12 1 1 1 7 7 7 12 12 12 4 4 4 10 10 10 13 13 13 4 4 7 7 13 13 4 4 4 16 16 16 17 17 17 1 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 4 4 4 5 5 5 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 6 8 11 7 9 12 3 6 7 10 13 7 10 13 7 10 13 9 16 17 9 16 17 9 16 17 6 14 15 6 14 15 6 14 15 8 18 19 8 18 19 8 18 19 5 14 15 5 14 15 5 14 15 2 3 2 3 2 3 5 18 19 5 18 19 5 18 19 -57.8883 58.2587 179.9049 57.2074 -56.8869 -179.9269 0.1493 -179.9769 36.0016 158.6163 -79.0302 -69.9216 52.6932 175.0466 156.2547 -81.1306 41.2228 -36.984 -159.4909 78.8961 69.1477 -53.3592 -174.9722 -156.8802 80.6128 -41.0002 -33.7833 -158.8018 81.4702 73.0814 -51.9371 -171.6651 -155.2095 79.772 -39.956 32.844 -83.6503 154.5759 -73.9656 169.5402 47.7664 154.378 37.8838 -83.89 -1.4166 121.049 -117.1029 -124.1934 -1.7277 120.1204 115.5331 -122.0012 -0.1531 62.5227 -117.6048 178.6021 -1.5253 -61.2005 118.6721 2.5703 119.9627 -119.042 125.69 -116.9175 4.0777 -114.0416 3.3508 124.3461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3163 LenP2D= 11738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.23D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00321 0.00724 0.02235 0.02257 0.02649 0.02874 0.03495 0.03935 0.04158 0.04348 0.04861 0.05218 0.05419 0.05720 0.05805 0.06039 0.06253 0.06517 0.06625 0.06738 0.07441 0.07656 0.08096 0.09485 0.10950 0.11389 0.11811 0.14930 0.15718 0.17359 0.21605 0.24682 0.25866 0.26073 0.26667 0.27110 0.27808 0.30412 0.30593 0.31933 0.33937 0.34082 0.34142 0.34356 0.34377 0.34486 0.34531 0.34635 0.34790 0.35933 0.48066 0.51365 0.92782 RFO step: Lambda=-3.63905848D-08. 1 2 0.00092407 0.00000093 0.00000081 0.00000011 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 A36 A37 A38 A39 A40 A41 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 D65 D66 D67 D68 2.80951 2.83962 2.65438 1.88251 2.36768 2.99206 2.93569 2.07447 2.94145 2.93529 2.07539 2.96263 2.85374 2.08206 2.08431 2.08275 2.97145 2.08291 2.08305 2.08351 2.08463 1.66080 1.90382 1.75316 1.79602 1.90997 1.94270 1.99438 2.03395 1.78397 1.78535 1.89394 1.92071 2.01904 2.02826 1.76840 1.98147 1.87229 1.99748 1.94813 1.89133 1.78184 1.95932 1.93915 1.94978 1.92933 1.90265 1.77825 1.97380 1.91416 1.96204 1.94246 1.89189 1.77449 1.93122 1.95551 1.94261 1.96199 1.89663 2.11988 1.93682 2.22600 -1.02854 0.97718 -3.13251 1.00082 -0.98821 -3.14100 0.00608 -3.10447 0.67867 2.82886 -1.36536 -1.21330 0.93689 3.02585 2.72101 -1.41198 0.67698 -0.59849 -2.70839 1.46090 1.26557 -0.84434 -2.95823 -2.68819 1.48509 -0.62881 -0.57101 -2.66141 1.48608 1.31591 -0.77449 -2.91018 -2.62500 1.56778 -0.56791 0.62257 -1.44239 2.72122 -1.26343 2.95479 0.83522 2.68212 0.61716 -1.50242 -0.06002 2.03705 -2.12412 -2.19920 -0.10212 2.01989 1.92787 -2.25824 -0.13622 1.52455 -1.58365 -2.73984 0.43514 -0.55354 2.62144 -0.01905 2.03772 -2.11313 2.09902 -2.12739 0.00494 -2.05805 -0.00128 2.13105 0.00003 -0.00001 0.00003 -0.00001 -0.00007 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00004 -0.00001 0.00002 0.00001 0.00002 -0.00006 0.00001 -0.00001 0.00000 0.00004 0.00000 -0.00004 0.00003 0.00006 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00004 0.00006 -0.00002 -0.00001 -0.00011 0.00008 0.00002 0.00000 0.00002 -0.00006 -0.00001 0.00001 0.00003 0.00009 0.00010 0.00001 -0.00005 -0.00001 -0.00012 -0.00005 0.00010 0.00000 -0.00010 0.00005 0.00001 -0.00001 -0.00009 0.00001 0.00005 0.00003 0.00001 0.00001 0.00003 -0.00007 0.00003 0.00000 0.00000 -0.00001 -0.00003 0.00006 0.00016 0.00005 0.00005 0.00005 0.00005 0.00003 -0.00021 -0.00052 -0.00028 -0.00022 -0.00031 -0.00024 -0.00019 -0.00027 -0.00023 -0.00017 -0.00025 -0.00012 -0.00013 -0.00009 -0.00011 -0.00012 -0.00008 -0.00010 -0.00010 -0.00006 -0.00023 -0.00013 -0.00020 -0.00021 -0.00011 -0.00018 -0.00017 -0.00006 -0.00014 -0.00013 -0.00018 -0.00015 -0.00014 -0.00019 -0.00016 -0.00017 -0.00022 -0.00019 0.00029 0.00033 0.00030 0.00013 0.00017 0.00014 0.00034 0.00038 0.00035 -0.00234 -0.00267 -0.00219 -0.00252 -0.00234 -0.00266 0.00016 0.00021 0.00022 0.00007 0.00012 0.00014 0.00014 0.00019 0.00021 0.00018 -0.00010 -0.00001 -0.00001 -0.00006 -0.00017 -0.00009 0.00000 -0.00003 0.00005 0.00000 0.00016 0.00004 -0.00006 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00008 0.00000 -0.00022 -0.00008 0.00040 -0.00002 -0.00011 0.00002 0.00009 0.00006 -0.00004 0.00002 -0.00011 0.00002 0.00002 0.00020 0.00003 -0.00018 -0.00007 -0.00007 0.00007 -0.00003 0.00015 -0.00013 0.00000 0.00003 0.00027 -0.00018 0.00009 -0.00011 -0.00011 -0.00002 0.00016 -0.00005 -0.00003 -0.00003 -0.00002 0.00003 0.00001 -0.00004 -0.00003 0.00033 0.00003 0.00007 0.00008 0.00013 0.00020 0.00017 -0.00005 0.00002 0.00007 0.00007 0.00014 0.00020 -0.00015 -0.00009 -0.00003 -0.00063 -0.00090 -0.00081 -0.00060 -0.00087 -0.00078 -0.00032 -0.00059 -0.00050 -0.00012 -0.00030 -0.00033 -0.00003 -0.00020 -0.00023 -0.00022 -0.00040 -0.00042 -0.00048 -0.00051 -0.00056 -0.00053 -0.00056 -0.00061 -0.00040 -0.00043 -0.00048 0.00005 0.00018 0.00018 0.00000 0.00012 0.00013 0.00022 0.00034 0.00034 -0.00014 -0.00017 -0.00007 -0.00010 -0.00035 -0.00038 0.00070 0.00086 0.00079 0.00109 0.00125 0.00118 0.00094 0.00109 0.00102 0.00021 -0.00011 0.00000 -0.00001 -0.00003 -0.00023 -0.00007 -0.00001 -0.00004 0.00008 0.00000 0.00013 0.00007 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00004 0.00006 -0.00025 -0.00009 0.00028 0.00006 -0.00009 0.00003 0.00011 0.00000 -0.00006 0.00003 -0.00008 0.00011 0.00012 0.00020 -0.00002 -0.00020 -0.00019 -0.00012 0.00017 -0.00003 0.00005 -0.00009 0.00000 0.00002 0.00018 -0.00017 0.00014 -0.00008 -0.00010 -0.00001 0.00018 -0.00012 0.00000 -0.00003 -0.00002 0.00001 -0.00002 0.00002 0.00013 0.00038 0.00008 0.00012 0.00014 0.00017 -0.00001 -0.00035 -0.00032 -0.00021 -0.00023 -0.00017 -0.00005 -0.00007 -0.00037 -0.00026 -0.00028 -0.00075 -0.00103 -0.00090 -0.00071 -0.00098 -0.00086 -0.00042 -0.00069 -0.00057 -0.00035 -0.00043 -0.00053 -0.00024 -0.00031 -0.00041 -0.00039 -0.00046 -0.00056 -0.00061 -0.00068 -0.00071 -0.00067 -0.00075 -0.00077 -0.00057 -0.00065 -0.00067 0.00034 0.00050 0.00048 0.00013 0.00029 0.00027 0.00056 0.00071 0.00069 -0.00248 -0.00284 -0.00226 -0.00262 -0.00268 -0.00304 0.00086 0.00106 0.00102 0.00116 0.00137 0.00132 0.00107 0.00128 0.00123 2.80972 2.83951 2.65439 1.88250 2.36765 2.99183 2.93562 2.07446 2.94141 2.93538 2.07539 2.96276 2.85381 2.08205 2.08429 2.08275 2.97145 2.08292 2.08307 2.08351 2.08463 1.66077 1.90387 1.75322 1.79577 1.90988 1.94298 1.99443 2.03386 1.78400 1.78546 1.89394 1.92065 2.01907 2.02818 1.76850 1.98159 1.87250 1.99746 1.94793 1.89114 1.78172 1.95949 1.93912 1.94983 1.92924 1.90265 1.77828 1.97398 1.91399 1.96218 1.94238 1.89179 1.77448 1.93140 1.95539 1.94262 1.96196 1.89661 2.11989 1.93680 2.22602 -1.02840 0.97756 -3.13243 1.00094 -0.98808 -3.14083 0.00607 -3.10481 0.67834 2.82865 -1.36560 -1.21347 0.93684 3.02578 2.72064 -1.41224 0.67670 -0.59924 -2.70942 1.46000 1.26486 -0.84532 -2.95909 -2.68861 1.48440 -0.62937 -0.57136 -2.66184 1.48555 1.31568 -0.77480 -2.91060 -2.62539 1.56732 -0.56848 0.62196 -1.44308 2.72051 -1.26410 2.95404 0.83445 2.68155 0.61651 -1.50309 -0.05968 2.03755 -2.12364 -2.19907 -0.10184 2.02016 1.92843 -2.25752 -0.13553 1.52207 -1.58649 -2.74211 0.43252 -0.55623 2.61840 -0.01819 2.03879 -2.11211 2.10018 -2.12602 0.00626 -2.05698 0.00000 2.13229 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000011 0.005472 0.000924 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.154123e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 4 5 10 20 10 6 8 11 7 9 12 7 10 13 14 15 9 16 17 18 19 1.4867 1.5027 1.4046 0.9962 1.2529 1.5833 1.5535 1.0978 1.5565 1.5533 1.0982 1.5678 1.5101 1.1018 1.103 1.1021 1.5724 1.1022 1.1023 1.1025 1.1031 -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 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 4 10 1 1 1 6 6 8 1 1 1 7 7 9 4 4 4 7 7 10 5 5 5 6 6 14 4 4 4 9 9 16 5 5 5 8 8 18 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 5 20 6 8 11 8 11 11 7 9 12 9 12 12 7 10 13 10 13 13 6 14 15 14 15 15 9 16 17 16 17 17 8 18 19 18 19 19 3 6 6 95.157 109.0811 100.4488 102.9041 109.4333 111.3083 114.2695 116.5367 102.2139 102.2929 108.5148 110.0484 115.6824 116.2108 101.3217 113.5299 107.2745 114.4471 111.6196 108.3651 102.092 112.2605 111.105 111.7143 110.5423 109.0139 101.8865 113.0902 109.6734 112.4166 111.2946 108.3976 101.6705 110.6506 112.0424 111.3036 112.414 108.6687 121.4601 110.9718 127.5403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D64 D65 D66 D67 5 5 5 4 4 4 20 20 1 1 1 8 8 8 11 11 11 1 1 1 6 6 6 11 11 11 1 1 1 9 9 9 12 12 12 1 1 1 7 7 7 12 12 12 4 4 4 10 10 10 13 13 13 4 4 7 7 13 13 4 4 4 16 16 16 17 17 1 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 4 4 4 5 5 5 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 9 9 6 8 11 7 9 12 3 6 7 10 13 7 10 13 7 10 13 9 16 17 9 16 17 9 16 17 6 14 15 6 14 15 6 14 15 8 18 19 8 18 19 8 18 19 5 14 15 5 14 15 5 14 15 2 3 2 3 2 3 5 18 19 5 18 19 5 18 -58.9307 55.9884 -179.4796 57.3429 -56.6204 -179.9659 0.3485 -177.8729 38.8846 162.0818 -78.2296 -69.5172 53.6799 173.3685 155.9024 -80.9005 38.7881 -34.2907 -155.1793 83.7035 72.5117 -48.3769 -169.4941 -154.0221 85.0893 -36.0279 -32.7163 -152.4874 85.1462 75.3963 -44.3749 -166.7412 -150.4016 89.8273 -32.5391 35.6707 -82.643 155.9144 -72.3894 169.297 47.8544 153.6741 35.3604 -86.0822 -3.4392 116.7145 -121.7031 -126.005 -5.8513 115.7311 110.4588 -129.3875 -7.8051 87.3501 -90.7365 -156.9815 24.9319 -31.7158 150.1976 -1.0913 116.753 -121.0732 120.2651 -121.8905 0.2833 -117.9177 -0.0733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.0731 AuxInfo=1/0/N:9,8,7,5,6,4,10,2,3,1/CRV:7.3,9.1/rA:20OOO1CCCCCCC3HHHHHHHHHH/rB:;;s1;s1;s4;s5s6;s4;s5s8;s2s3s6;s4;s5;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.276307 0.000000 4.439507 2.279569 0.000000 1.451049 2.939412 3.490005 0.000000 1.446999 4.526168 3.930939 2.169376 0.000000 2.293638 2.345594 2.413523 1.531958 2.378702 0.000000 2.301684 3.717928 2.836331 2.382156 1.529333 1.532262 0.000000 2.286243 3.489561 3.585694 1.529515 2.376168 2.556398 2.966965 0.000000 2.301610 4.505124 3.852585 2.378698 1.527496 2.956827 2.515202 1.529216 0.000000 3.645550 1.355488 1.222098 2.534385 3.521368 1.494545 2.531200 3.001033 3.603111 0.000000 2.117986 2.939017 4.141232 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H 1S 2S 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 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 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 H 1S|2S|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 1.13240 0.85932 0.94736 0.91712 1.11202 1.06431 1.24218 0.31533 0.25222 0.41230 1.13229 0.85942 0.95217 0.86759 1.08206 1.16264 1.23356 0.27649 0.37259 0.45570 1.13248 0.85920 0.97488 0.83634 1.22795 1.11922 1.05326 0.40339 0.31007 0.29768 1.17443 0.81396 0.74979 0.54953 0.74842 0.92540 0.88890 0.00726 0.15917 0.08073 1.17441 0.81400 0.74925 0.53057 0.93761 0.79728 0.83214 0.16418 0.05636 0.04313 1.17422 0.81401 0.73119 0.58035 0.86955 0.88270 0.92637 0.03984 0.03789 0.16046 1.17423 0.81418 0.72579 0.61924 0.86069 0.89319 0.94107 0.08443 0.15194 0.25761 1.17424 0.81418 0.72830 0.60804 0.91812 0.90133 0.87163 0.20925 0.15887 0.10514 1.17425 0.81421 0.72918 0.59299 0.91758 0.88047 0.89209 0.20866 0.13371 0.11881 1.17457 0.81389 0.81126 0.21210 0.87500 0.78908 0.80658 0.13776 0.10384 0.15938 0.52109 0.21258 0.52288 0.22770 0.51432 0.18823 0.51242 0.22982 0.51878 0.23843 0.51887 0.25349 0.51737 0.23829 0.51903 0.24013 0.51738 0.25511 0.47831 0.14222 0.9147 0.6479 -0.6301 1.2859 -56.8994 -58.8846 -60.1518 7.2980 4.3817 -4.4836 1.7459 -0.2393 -1.5065 7.2980 4.3817 -4.4836 36.6349 3.3302 6.0774 -5.1317 10.1583 -8.3904 4.2183 -0.2801 3.0415 -4.7077 -777.0543 -352.6468 -300.1553 67.7257 -6.2896 -5.2836 6.5702 -2.2691 4.0029 -211.0781 -216.4850 -107.2396 -28.7803 -4.0467 1.7629 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:9,8,7,5,6,4,10,2,3,1/CRV:7.3,9.1/rA:20OOO1CCCCCCC3HHHHHHHHHH/rB:;;s1;s1;s4;s5s6;s4;s5s8;s2s3s6;s4;s5;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.527237 0.000000 4.475075 2.319448 0.000000 1.486730 3.263049 3.402116 0.000000 1.502661 4.758210 3.981999 2.206802 0.000000 2.360322 2.402480 2.481149 1.583330 2.429630 0.000000 2.381282 3.779876 2.998789 2.437093 1.556549 1.567757 0.000000 2.378089 3.942480 3.306281 1.553501 2.423502 2.589970 2.988453 0.000000 2.380041 4.920665 3.758279 2.427381 1.553290 3.032373 2.548184 1.572426 0.000000 3.733391 1.404639 1.252924 2.587776 3.607052 1.510137 2.588047 3.033889 3.717288 0.000000 2.121666 3.282569 4.042649 1.097764 3.218416 2.267345 3.414637 2.267659 3.414057 3.071856 0.000000 2.124204 5.775737 4.951865 3.209591 1.098248 3.397372 2.260686 3.408062 2.264015 4.623256 4.134678 0.000000 2.714764 2.459667 3.278931 2.181029 3.121600 1.101777 2.223647 3.514579 3.996649 2.131402 2.458600 3.925998 0.000000 3.333562 3.968652 2.553462 3.181116 2.222635 2.225740 1.102967 3.303888 2.706695 2.627050 4.199234 2.831892 3.017284 0.000000 2.849116 4.295334 3.805406 3.208001 2.207492 2.210252 1.102144 4.009184 3.505246 3.292522 4.042375 2.494554 2.364597 1.795370 0.000000 3.341797 3.518662 2.618394 2.229652 3.199479 2.788631 3.346080 1.102231 2.238145 2.636825 2.820246 4.226260 3.779162 3.374079 4.422879 0.000000 2.817778 4.702324 4.292356 2.186652 3.172049 3.537498 3.997148 1.102303 2.224080 3.992295 2.495104 4.008287 4.332447 4.376507 4.961445 1.787991 0.000000 2.819400 5.932798 4.821663 3.166972 2.199151 4.033155 3.506631 2.224378 1.102548 4.785766 4.006603 2.503691 4.922517 3.706368 4.347044 2.987853 2.373308 0.000000 3.342697 5.065173 3.425412 3.209576 2.217148 3.401515 2.726092 2.238801 1.103137 3.742724 4.235807 2.809405 4.450612 2.418959 3.703760 2.413378 2.989342 1.791972 0.000000 5.414027 0.996181 2.387608 4.089129 5.529809 3.268704 4.521553 4.512628 5.512948 1.969835 4.117550 6.563330 3.427794 4.512336 5.080865 3.874442 5.242411 6.528590 5.510990 0.000000 2.4733751 1.0372833 1.0084978 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= 120 120 120 120 120 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3158 LenP2D= 11652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.21D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 120 120 120 120 120 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -497.554125890042 -497.629249015091 -0.075123125049 -497.693181968018 -0.063932952927 -497.223083769331 0.470098198687 -497.733257174128 -0.510173404797 -497.777409775629 -0.044152601501 -497.782153671274 -0.004743895645 -497.782336077765 -0.000182406491 -497.782349726508 -0.000013648743 -497.782350867503 -0.000001140995 -497.782495973427 -0.000145105925 -497.782496178670 -0.000000205243 -497.782496107577 0.000000071093 -497.782496203875 -0.000000096298 -497.782496208598 -0.000000004723 -497.782496208725 -0.000000000127 -497.782496208764 -0.000000000039 -497.782496208763 0.000000000001 -497.782496209 18 4.963120173717e+02 -2.321770659836e+03 7.493830136077e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27413285. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.59873871e-01 2.54911193e-01 -2.47897404e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.029055429 0.018478797 0.035076893 0.010371226 0.027961430 0.010278316 0.020193658 -0.028544026 -0.032217716 0.002446712 0.020757163 0.002853047 -0.005118516 -0.017852160 -0.008141345 0.012911748 -0.008427265 0.000165241 -0.005533613 -0.019910293 0.004248111 0.010956412 0.011056320 -0.011370632 -0.008581739 -0.009736615 -0.016930517 -0.023308220 0.000454662 0.019346205 -0.002012440 0.001573387 0.004157908 -0.004644399 0.001425486 0.004371065 0.001551883 0.007440279 0.003684401 0.006567769 -0.000290809 -0.003922407 -0.001589923 -0.004284764 0.002502297 0.006127562 0.001040088 -0.003834013 0.001446494 0.005899197 0.001900424 -0.005160048 -0.002317896 -0.002031301 0.001976042 -0.004577659 -0.003665483 0.010454820 -0.000145323 -0.006470494 0.035076893 0.012581828 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -497.796193560264 -497.796230879281 -0.000037319017 -497.796231024057 -0.000000144776 -497.796231028769 -0.000000004711 -497.796231182223 -0.000000153454 -497.796231189992 -0.000000007769 -497.796231190233 -0.000000000241 -497.796231190259 -0.000000000026 -497.796231190251 0.000000000008 -497.796231190 9 4.954930492081e+02 -2.295273642359e+03 7.366837951381e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27411821. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 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 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 -18.817212 -18.773780 -18.764311 -10.043319 -9.960060 -9.950615 -9.928974 -9.904913 -9.900877 -9.899454 -1.022636 -0.949511 -0.941833 -0.740276 -0.697706 -0.681823 -0.607777 -0.542587 -0.523834 -0.508916 -0.472748 -0.458953 -0.430560 -0.419574 -0.396370 -0.370117 -0.366354 -0.359331 -0.346257 -0.333098 -0.327066 -0.307813 -0.305493 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H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 H 1S|2S|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 1.13253 0.85920 0.95704 0.92871 1.10672 1.04059 1.22158 0.33299 0.26322 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-0.259322 -0.412100 -0.239247 -0.118818 -0.097656 -0.195425 -0.489917 -0.463008 -0.439901 0.133181 0.260499 0.242971 0.293699 0.239584 0.240421 0.236730 0.236027 0.234919 0.221051 0.376313 0.00000 2.74823346e-01 2.84886911e-02 -1.64612211e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6985 0.0724 -0.4184 0.8175 -56.6319 -56.9145 -63.0008 5.6511 4.7135 -4.1859 2.2172 1.9346 -4.1517 5.6511 4.7135 -4.1859 41.3536 -1.5185 7.8622 -1.6534 2.5364 -7.6402 -2.2688 -2.0995 3.0580 -3.2648 -810.9454 -318.0662 -344.1484 45.4262 -12.6149 -21.4652 2.6697 -7.5790 -1.4620 -214.1568 -250.3459 -108.0248 -26.8855 -8.2614 -2.5551 0 -497.7962312 5.175E-9 2.388E-5 1.6484073,1.4383028,-3.0867101,4.2014528,3.5043631,-3.1121213 C01 [X(C7H10O3)] 0.2748233 0.0284887 -0.1646122 @ -0.000049793 -0.000012026 0.000002839 0.000023738 0.000007101 0.000022379 -0.000002947 0.000011599 0.000080110 0.000055943 -0.000023838 -0.000062455 0.000014527 0.000004827 0.000005105 -0.000015927 0.000050182 0.000034994 -0.000021425 -0.000017250 -0.000019141 0.000021752 -0.000005907 0.000030522 -0.000009766 0.000006927 -0.000000044 0.000000295 -0.000011744 -0.000072970 -0.000002622 0.000002059 -0.000001542 -0.000004356 0.000001268 -0.000020259 -0.000005428 -0.000030556 -0.000010316 -0.000004790 -0.000013507 0.000009597 -0.000004529 0.000002423 -0.000002648 -0.000011081 0.000018883 -0.000007096 -0.000000148 0.000006522 0.000007728 0.000011673 0.000000897 -0.000021123 0.000008558 0.000002463 -0.000002664 -0.000003674 -0.000000324 0.000026984 132.0731 AuxInfo=1/0/N:9,8,7,5,6,4,10,2,3,1/CRV:7.3,9.1/rA:20OOO1CCCCCCC3HHHHHHHHHH/rB:;;s1;s1;s4;s5s6;s4;s5s8;s2s3s6;s4;s5;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000170022 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.0731 0 1 AuxInfo=1/0/N:9,8,7,5,6,4,10,2,3,1/CRV:7.3,9.1/rA:20OOO1CCCCCCC3HHHHHHHHHH/rB:;;s1;s1;s4;s5s6;s4;s5s8;s2s3s6;s4;s5;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6847.inp" -scrdir="/scratch/" chk=000170022-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 000170022 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 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 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 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 (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| 0.000341 0.000105 0.044253 0.013126 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.035674e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 565.3005203074 120 280 120 38 38 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:9,8,7,5,6,4,10,2,3,1/CRV:7.3,9.1/rA:20OOO1CCCCCCC3HHHHHHHHHH/rB:;;s1;s1;s4;s5s6;s4;s5s8;s2s3s6;s4;s5;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.527238 0.000000 4.475076 2.319449 0.000000 1.486730 3.263050 3.402116 0.000000 1.502661 4.758211 3.981999 2.206802 0.000000 2.360322 2.402481 2.481150 1.583329 2.429630 0.000000 2.381283 3.779877 2.998788 2.437093 1.556549 1.567757 0.000000 2.378089 3.942480 3.306281 1.553500 2.423503 2.589970 2.988453 0.000000 2.380041 4.920665 3.758278 2.427380 1.553291 3.032373 2.548184 1.572426 0.000000 3.733391 1.404640 1.252924 2.587776 3.607052 1.510137 2.588047 3.033890 3.717288 0.000000 2.121667 3.282569 4.042650 1.097765 3.218416 2.267345 3.414637 2.267659 3.414057 3.071856 0.000000 2.124203 5.775737 4.951865 3.209591 1.098248 3.397372 2.260687 3.408062 2.264015 4.623256 4.134678 0.000000 2.714764 2.459667 3.278931 2.181029 3.121601 1.101776 2.223648 3.514579 3.996649 2.131402 2.458599 3.925998 0.000000 3.333563 3.968653 2.553461 3.181117 2.222636 2.225741 1.102967 3.303889 2.706696 2.627050 4.199235 2.831893 3.017285 0.000000 2.849116 4.295334 3.805406 3.208001 2.207492 2.210252 1.102144 4.009184 3.505246 3.292523 4.042375 2.494555 2.364598 1.795371 0.000000 3.341797 3.518663 2.618394 2.229652 3.199479 2.788632 3.346080 1.102231 2.238144 2.636825 2.820246 4.226260 3.779162 3.374079 4.422879 0.000000 2.817778 4.702325 4.292356 2.186652 3.172050 3.537498 3.997148 1.102304 2.224080 3.992296 2.495104 4.008287 4.332447 4.376508 4.961445 1.787991 0.000000 2.819399 5.932799 4.821662 3.166971 2.199151 4.033155 3.506631 2.224378 1.102548 4.785766 4.006603 2.503691 4.922517 3.706368 4.347044 2.987852 2.373308 0.000000 3.342697 5.065175 3.425413 3.209576 2.217148 3.401516 2.726092 2.238802 1.103138 3.742725 4.235808 2.809405 4.450612 2.418960 3.703761 2.413378 2.989343 1.791972 0.000000 5.414027 0.996181 2.387608 4.089129 5.529809 3.268704 4.521552 4.512628 5.512948 1.969835 4.117550 6.563330 3.427794 4.512335 5.080865 3.874442 5.242412 6.528590 5.510990 0.000000 C7H10O3 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 0 132.0731 AuxInfo=1/0/N:9,8,7,5,6,4,10,2,3,1/CRV:7.3,9.1/rA:20OOO1CCCCCCC3HHHHHHHHHH/rB:;;s1;s1;s4;s5s6;s4;s5s8;s2s3s6;s4;s5;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;; 2.4733745 1.0372832 1.0084976 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= 3240 NPrTT= 16530 LenC2= 3158 LenP2D= 11652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.21D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -497.580897429838 -497.648321328019 -0.067423898182 -497.691839591148 -0.043518263129 -497.295549241561 0.396290349587 -497.760696114066 -0.465146872505 -497.788033819978 -0.027337705912 -497.795736700977 -0.007702880999 -497.796003808351 -0.000267107374 -497.796014507850 -0.000010699499 -497.796237136701 -0.000222628851 -497.796237447037 -0.000000310336 -497.796237405707 0.000000041330 -497.796237476483 -0.000000070776 -497.796237478141 -0.000000001658 -497.796237478645 -0.000000000503 -497.796237478708 -0.000000000063 -497.796237478701 0.000000000006 -497.796237479 17 4.954930877199e+02 -2.295273764843e+03 7.366839193368e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27412021. IVT= 63430 IEndB= 63430 NGot= 939524096 MDV= 913103237 LenX= 913103237 LenY= 913088396 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= 7260 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27410681. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.95D-15 1.59D-09 XBig12= 9.09D+01 3.60D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.95D-15 1.59D-09 XBig12= 6.15D+01 2.17D+00. 60 vectors produced by pass 2 Test12= 4.95D-15 1.59D-09 XBig12= 1.44D-01 4.38D-02. 60 vectors produced by pass 3 Test12= 4.95D-15 1.59D-09 XBig12= 6.94D-05 1.35D-03. 36 vectors produced by pass 4 Test12= 4.95D-15 1.59D-09 XBig12= 4.84D-09 6.29D-06. 3 vectors produced by pass 5 Test12= 4.95D-15 1.59D-09 XBig12= 3.28D-13 5.98D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 279 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.832 0.771 72.272 4.575 2.327 71.326 137.523 -4.743 139.654 7.873 19.398 119.214 (Enter /mnt/data/applications/G09/g09/l716.exe) PT575S Thu Sep 7 05:51:38 2017 -18.81721 -18.77378 -18.76429 -10.04332 -9.96006 -9.95061 -9.92897 -9.90491 -9.90088 -9.89945 -1.02264 -0.94950 -0.94183 -0.74028 -0.69770 -0.68182 -0.60778 -0.54258 -0.52383 -0.50891 -0.47275 -0.45895 -0.43056 -0.41957 -0.39637 -0.37012 -0.36635 -0.35933 -0.34625 -0.33310 -0.32707 -0.30781 -0.30549 -0.28464 -0.27916 -0.27280 -0.24107 -0.21207 -0.06223 0.03077 0.04943 0.07431 0.09143 0.10299 0.10755 0.12094 0.12281 0.14090 0.14199 0.15407 0.15859 0.17609 0.18089 0.19392 0.21486 0.21914 0.23432 0.25086 0.26235 0.27187 0.28577 0.29175 0.30253 0.31453 0.33270 0.33829 0.35673 0.38583 0.38691 0.40242 0.41756 0.42583 0.43690 0.44542 0.44960 0.45943 0.48798 0.51474 0.51707 0.57120 0.58811 0.64456 0.68313 0.71431 0.72640 0.77613 0.81254 0.81491 0.83819 0.84842 0.90955 0.94355 0.98753 0.99965 1.02687 1.03234 1.04931 1.06461 1.09468 1.09705 1.16603 1.17760 1.22367 1.25561 1.27725 1.42579 1.49610 1.59074 1.70995 1.72315 22.35994 22.48607 22.56590 22.59677 22.62496 22.65793 22.66461 41.44956 41.52906 41.53990 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 O O O C C C C C C C H H H H H H H H H H -0.259333 -0.412087 -0.239228 -0.118872 -0.097644 -0.195357 -0.489856 -0.463035 -0.439878 0.133115 0.260506 0.242953 0.293687 0.239565 0.240424 0.236756 0.236022 0.234916 0.221035 0.376311 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O C C C C C C C -0.259333 -0.035776 -0.239228 0.141633 0.145309 0.098330 -0.009866 0.009743 0.016073 0.133115 0.00000 -2.69813269e-01 1.71947834e-01 -3.25374701e-02 8.88324814e+01 7.70856361e-01 7.22717553e+01 4.57467030e+00 2.32693252e+00 7.13259346e+01 -0.0012 -0.0008 -0.0007 8.6249 15.4478 21.0141 42.4377 74.1831 175.1734 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 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 42.4041 74.0829 175.1599 229.7462 321.3624 377.5178 385.1321 507.9431 573.5534 587.0256 613.2194 680.5272 753.1568 756.7360 783.6825 803.5060 828.8288 869.2203 904.5385 933.6154 952.7573 968.8070 1005.1338 1013.3909 1024.0494 1056.3523 1080.7892 1114.9783 1159.0423 1177.5771 1194.5883 1230.4621 1235.2512 1239.2386 1258.1696 1265.4358 1291.3992 1300.9406 1311.6102 1354.0873 1454.5921 1464.2229 1479.3040 1653.1538 3023.4428 3029.9388 3037.7474 3065.2271 3082.9210 3098.0291 3104.9839 3117.0384 3127.2999 3507.7094 6.8036 3.2640 4.0538 2.7976 2.6030 3.5678 3.1134 4.2722 3.7269 2.3218 2.2930 2.5892 4.6685 3.2868 3.1032 1.9779 2.7992 2.2455 4.3429 2.1929 4.9038 3.1901 2.3283 1.8595 3.0520 1.7616 2.1838 1.1204 1.1588 1.2240 1.2016 1.2297 1.4434 1.5986 1.4336 1.4070 1.4743 1.4393 1.4631 2.0274 1.0873 1.0875 1.0998 8.0940 1.0586 1.0599 1.0614 1.0864 1.1055 1.1046 1.1051 1.0905 1.0942 1.0639 0.0072 0.0106 0.0733 0.0870 0.1584 0.2996 0.2721 0.6494 0.7223 0.4714 0.5080 0.7065 1.5602 1.1090 1.1229 0.7524 1.1330 0.9996 2.0935 1.1262 2.6227 1.7641 1.3859 1.1251 1.8857 1.1582 1.5029 0.8206 0.9172 1.0000 1.0103 1.0969 1.2977 1.4465 1.3371 1.3274 1.4486 1.4352 1.4830 2.1902 1.3554 1.3738 1.4180 13.0329 5.7014 5.7328 5.7707 6.0141 6.1905 6.2462 6.2771 6.2424 6.3052 7.7127 1.4489 1.6177 0.6083 2.3183 2.3494 5.5621 7.6456 9.2689 33.7179 63.0722 46.7921 54.8243 3.7572 13.5008 22.6954 14.7520 0.5900 22.6025 7.1454 10.8649 27.4458 18.2073 38.1528 19.9832 76.2349 75.4405 118.4089 2.6010 10.6996 31.9692 3.2843 8.1762 2.1043 10.9397 3.5223 0.5366 5.2781 10.9362 4.1947 56.8080 4.0123 14.8825 19.2345 183.1402 25.7895 27.9643 28.6366 3.9551 2.7088 19.7324 25.9999 43.6376 13.4224 25.3339 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.01 0.02 -0.05 -0.18 -0.20 0.34 0.06 0.10 -0.32 0.04 0.12 -0.05 0.00 -0.07 0.02 -0.01 0.02 -0.10 -0.05 -0.04 -0.04 0.10 0.13 0.09 0.11 -0.02 0.12 -0.03 -0.01 -0.06 0.05 0.20 -0.11 -0.04 -0.17 0.05 0.03 0.01 -0.17 -0.03 -0.03 -0.05 -0.12 -0.05 -0.06 0.12 0.16 0.17 0.10 0.20 0.11 0.13 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