Gaussian 09 GINC-KIMIK2064 CBGUSER 000274434 EM64L-G09RevD.01 10-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 128.08440000000002 0 1 AuxInfo=1/0/N:6,7,5,10,3,4,8,9,2,1/CRV:4.3,7.3,8.3,10.1/rA:20O1OCCCCCC3C3C3HHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s1s4s8;s2s8;s3;s4;s5;s5;s6;s6;s7;s7;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15532.inp" -scrdir="/scratch/" chk=000274434.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000274434 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 10 9 10 20 5 6 8 11 5 7 9 12 13 14 7 15 16 17 18 9 10 19 1.2039 1.361 0.9935 1.5639 1.5593 1.5194 1.0945 1.5543 1.5546 1.5464 1.094 1.097 1.0964 1.5551 1.0996 1.0993 1.1004 1.1007 1.4974 1.339 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 5 6 6 8 5 5 5 7 7 9 3 3 3 4 4 13 3 3 3 7 7 15 4 4 4 6 6 17 3 3 9 1 1 4 2 2 8 2 3 3 3 3 3 3 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 9 9 9 10 10 10 20 6 8 11 8 11 11 7 9 12 9 12 12 4 13 14 13 14 14 7 15 16 15 16 16 6 17 18 17 18 18 9 10 10 4 8 8 8 19 19 112.8639 101.4627 100.8437 115.6448 106.8426 114.6452 115.5841 101.9571 100.2487 117.1678 105.5103 115.2357 114.7424 94.2362 113.8147 113.6154 113.9251 113.4703 107.5685 103.4157 111.7877 111.1824 111.8242 111.5764 107.1336 103.6903 110.6981 111.9349 111.6685 112.1399 106.8026 104.8787 130.014 125.106 127.2815 127.8395 104.8789 125.2171 108.3619 126.4209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 6 6 6 8 8 8 11 11 11 5 5 5 8 8 8 11 11 11 5 5 6 6 11 11 7 7 7 9 9 9 12 12 12 5 5 5 9 9 9 12 12 12 5 5 7 7 12 12 3 3 3 15 15 15 16 16 16 3 3 10 10 3 3 9 9 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 19 4 13 14 4 13 14 4 13 14 7 15 16 7 15 16 7 15 16 9 10 9 10 9 10 3 13 14 3 13 14 3 13 14 6 17 18 6 17 18 6 17 18 1 8 1 8 1 8 4 17 18 4 17 18 4 17 18 1 4 1 4 2 19 2 19 -0.2358 179.8867 55.0644 173.5664 -62.8564 -54.8038 63.6983 -172.7245 179.7675 -61.7304 61.8467 -35.3877 -155.8475 84.4725 69.798 -50.6618 -170.3418 -160.76 78.7802 -40.8998 35.412 -144.981 -70.2165 109.3905 160.8817 -19.5113 -54.7444 -173.1563 63.2954 53.6807 -64.7313 171.7205 178.4911 60.0791 -63.4691 34.4904 -85.3966 155.5719 -69.84 170.2731 51.2415 162.4991 42.6122 -76.4194 145.8111 -34.2859 -108.6036 71.2994 19.3536 -160.7434 0.7201 119.9438 -120.2234 121.1551 -119.6212 0.2117 -118.87 0.3538 120.1866 179.1187 -0.7835 -0.5133 179.5844 -0.3371 179.5186 179.1986 -0.9458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 3165 LenP2D= 11716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.20D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00387 0.00809 0.01139 0.01552 0.02206 0.02272 0.02619 0.02753 0.02916 0.03607 0.04062 0.04248 0.04413 0.04709 0.05131 0.05376 0.05487 0.05764 0.06522 0.06695 0.06833 0.07256 0.07376 0.09077 0.10059 0.11305 0.12411 0.15658 0.16629 0.18034 0.21034 0.22206 0.23102 0.23413 0.25010 0.25242 0.25381 0.26438 0.27071 0.29652 0.30500 0.33514 0.33635 0.33692 0.33751 0.33938 0.34079 0.34294 0.34378 0.34422 0.48803 0.52229 0.56970 0.77492 RFO step: Lambda=-4.22125524D-06. 1 2 3 0.00129948 0.00000122 0.00000000 0.00000938 0.00000934 0.00000934 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 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 2.38633 2.63041 1.87539 2.95770 2.96899 2.88917 2.08704 2.94301 2.97356 2.91907 2.07659 2.08502 2.08820 2.97672 2.08488 2.08853 2.08731 2.08458 2.82248 2.57486 2.06618 1.94090 1.76252 1.75360 2.01583 1.87300 1.99407 2.03131 1.76547 1.76329 2.06955 1.85057 2.00286 1.98040 1.65113 1.97697 1.96264 1.98160 1.96557 1.91518 1.79405 1.95535 1.92467 1.96327 1.94054 1.88584 1.80908 1.91316 1.95068 1.94265 1.96694 1.88136 1.84952 2.26990 2.16319 2.22230 2.24077 1.81964 2.20598 1.94247 2.13471 -0.00109 -3.13607 0.99202 3.05295 -1.04638 -0.93016 1.13077 -2.96857 -3.13063 -1.06970 1.11415 -0.63834 -2.75013 1.43188 1.18977 -0.92202 -3.02319 -2.81371 1.35768 -0.74349 0.60067 -2.57683 -1.23378 1.87191 2.79069 -0.38681 -0.97044 -3.02759 1.06555 0.93157 -1.12559 2.96755 3.10666 1.04951 -1.14054 0.59657 -1.47889 2.71955 -1.23676 2.97097 0.88622 2.84609 0.77063 -1.31412 2.57626 -0.59652 -1.87201 1.23839 0.34193 -2.83085 0.02709 2.08213 -2.08497 2.13345 -2.09469 0.02139 -2.03198 0.02306 2.13915 3.10463 -0.00532 -0.00383 -3.11379 0.00628 3.14057 3.10626 -0.04263 -0.00129 -0.00076 -0.00013 -0.00003 -0.00013 0.00017 -0.00012 0.00013 -0.00006 -0.00014 -0.00011 -0.00001 -0.00006 -0.00020 -0.00004 -0.00002 -0.00010 0.00006 -0.00004 -0.00028 -0.00003 0.00010 -0.00003 0.00008 -0.00005 -0.00004 0.00001 0.00002 0.00000 0.00004 -0.00003 -0.00001 0.00001 0.00000 -0.00008 0.00001 0.00005 0.00005 0.00007 -0.00009 0.00008 -0.00007 0.00004 -0.00005 0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00005 -0.00002 -0.00011 0.00011 0.00000 -0.00006 -0.00003 0.00009 0.00001 -0.00025 0.00024 0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00004 0.00006 -0.00001 -0.00001 0.00000 -0.00007 -0.00010 -0.00006 -0.00002 -0.00003 0.00001 0.00004 -0.00003 0.00001 0.00004 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00003 0.00001 0.00002 0.00005 -0.00002 0.00000 0.00002 -0.00005 -0.00003 -0.00001 -0.00006 -0.00003 -0.00002 0.00003 -0.00005 0.00004 -0.00004 0.00005 -0.00004 0.00005 0.00004 0.00004 -0.00001 -0.00002 -0.00002 -0.00005 -0.00006 -0.00006 -0.00001 0.00007 -0.00004 0.00005 0.00001 0.00002 0.00004 0.00004 -0.00099 0.00003 -0.00029 -0.00033 0.00001 0.00016 0.00007 -0.00001 -0.00049 0.00073 0.00014 0.00028 0.00015 0.00001 0.00020 0.00011 0.00010 0.00023 0.00079 0.00003 0.00004 -0.00050 -0.00032 0.00038 -0.00011 0.00028 -0.00011 -0.00008 0.00028 0.00019 -0.00030 0.00021 0.00032 -0.00061 -0.00014 0.00002 0.00016 0.00023 -0.00026 -0.00002 -0.00021 -0.00029 0.00046 0.00018 0.00004 -0.00016 0.00003 -0.00042 0.00063 -0.00011 0.00020 -0.00033 0.00022 -0.00050 0.00032 0.00038 0.00019 -0.00077 0.00038 -0.00045 0.00007 0.00003 -0.00045 0.00063 0.00082 0.00094 0.00031 0.00051 0.00063 0.00021 0.00040 0.00052 -0.00145 -0.00138 -0.00130 -0.00108 -0.00101 -0.00093 -0.00104 -0.00098 -0.00089 -0.00096 0.00040 -0.00084 0.00052 -0.00087 0.00049 0.00023 0.00021 0.00026 0.00058 0.00057 0.00061 -0.00023 -0.00025 -0.00020 -0.00119 -0.00088 -0.00060 -0.00155 -0.00125 -0.00096 -0.00116 -0.00085 -0.00056 0.00024 -0.00109 0.00067 -0.00066 0.00083 -0.00049 0.00157 0.00104 0.00067 0.00118 0.00065 0.00029 0.00113 0.00060 0.00024 -0.00004 0.00130 -0.00128 0.00006 -0.00124 -0.00071 0.00033 0.00086 -0.00092 -0.00150 0.00008 0.00005 -0.00066 0.00043 -0.00042 0.00046 0.00004 -0.00103 -0.00043 -0.00035 -0.00035 -0.00089 -0.00032 -0.00021 -0.00036 -0.00011 -0.00046 -0.00067 -0.00009 0.00150 -0.00010 0.00019 -0.00018 -0.00041 -0.00005 0.00050 0.00014 -0.00028 -0.00045 -0.00039 -0.00037 0.00125 -0.00012 -0.00033 0.00058 0.00003 0.00127 -0.00119 0.00042 -0.00066 0.00081 -0.00073 0.00063 -0.00041 -0.00003 0.00043 -0.00047 0.00019 0.00002 -0.00012 -0.00043 0.00061 -0.00019 -0.00047 -0.00023 0.00069 -0.00043 -0.00118 0.00160 -0.00001 0.00009 -0.00009 -0.00023 -0.00163 0.00032 0.00018 -0.00122 -0.00033 -0.00047 -0.00187 -0.00065 0.00029 0.00068 -0.00060 0.00034 0.00073 -0.00033 0.00062 0.00101 -0.00069 -0.00072 -0.00054 -0.00057 -0.00050 -0.00053 0.00057 0.00100 0.00154 0.00012 0.00054 0.00109 0.00123 0.00166 0.00220 -0.00081 -0.00122 -0.00105 -0.00044 -0.00085 -0.00068 -0.00151 -0.00191 -0.00175 -0.00013 -0.00071 -0.00019 -0.00077 -0.00010 -0.00068 0.00083 0.00141 0.00140 -0.00007 0.00052 0.00051 -0.00065 -0.00006 -0.00007 0.00034 0.00094 0.00035 0.00095 0.00099 0.00088 0.00095 0.00084 -0.00191 -0.00146 -0.00021 -0.00027 -0.00065 0.00059 -0.00035 0.00045 -0.00045 -0.00031 -0.00030 -0.00007 -0.00021 -0.00087 -0.00012 -0.00009 -0.00026 0.00012 0.00032 -0.00064 -0.00006 0.00100 -0.00042 0.00057 -0.00029 -0.00013 -0.00016 0.00041 0.00042 -0.00010 -0.00075 -0.00018 -0.00004 0.00065 -0.00026 -0.00031 0.00074 0.00026 0.00100 -0.00120 0.00021 -0.00095 0.00127 -0.00055 0.00068 -0.00057 0.00000 0.00001 0.00017 0.00008 0.00022 -0.00045 -0.00021 0.00012 0.00014 -0.00002 0.00002 -0.00006 -0.00005 -0.00162 0.00167 0.00002 -0.00036 0.00053 0.00059 -0.00069 0.00063 0.00069 -0.00059 -0.00013 -0.00006 -0.00135 -0.00210 -0.00109 -0.00062 -0.00168 -0.00067 -0.00019 -0.00137 -0.00036 0.00012 -0.00165 -0.00033 -0.00137 -0.00005 -0.00136 -0.00004 0.00080 0.00121 0.00181 0.00070 0.00111 0.00170 0.00100 0.00141 0.00200 -0.00200 -0.00210 -0.00165 -0.00199 -0.00209 -0.00164 -0.00266 -0.00276 -0.00231 0.00012 -0.00180 0.00048 -0.00143 0.00073 -0.00118 0.00240 0.00245 0.00208 0.00112 0.00117 0.00080 0.00049 0.00054 0.00016 0.00030 0.00224 -0.00092 0.00102 -0.00025 0.00016 0.00128 0.00169 2.38442 2.62894 1.87517 2.95742 2.96834 2.88976 2.08669 2.94346 2.97311 2.91876 2.07629 2.08494 2.08799 2.97584 2.08476 2.08844 2.08705 2.08470 2.82280 2.57422 2.06612 1.94190 1.76210 1.75417 2.01554 1.87287 1.99390 2.03172 1.76589 1.76319 2.06880 1.85039 2.00282 1.98105 1.65087 1.97665 1.96338 1.98186 1.96658 1.91397 1.79425 1.95440 1.92594 1.96272 1.94121 1.88527 1.80908 1.91317 1.95085 1.94273 1.96716 1.88091 1.84931 2.27002 2.16333 2.22227 2.24079 1.81958 2.20593 1.94085 2.13639 -0.00107 -3.13643 0.99255 3.05355 -1.04707 -0.92953 1.13146 -2.96916 -3.13076 -1.06976 1.11280 -0.64044 -2.75123 1.43126 1.18809 -0.92269 -3.02338 -2.81508 1.35732 -0.74337 0.59902 -2.57715 -1.23516 1.87186 2.78933 -0.38684 -0.96963 -3.02638 1.06736 0.93226 -1.12448 2.96925 3.10766 1.05091 -1.13854 0.59457 -1.48099 2.71790 -1.23875 2.96888 0.88458 2.84343 0.76787 -1.31643 2.57637 -0.59832 -1.87153 1.23696 0.34267 -2.83202 0.02949 2.08459 -2.08289 2.13457 -2.09352 0.02219 -2.03150 0.02360 2.13931 3.10493 -0.00308 -0.00476 -3.11277 0.00603 3.14074 3.10754 -0.04094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001287 0.000148 0.006612 0.001300 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.126526e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 10 9 10 20 5 6 8 11 5 7 9 12 13 14 7 15 16 17 18 9 10 19 1.2628 1.392 0.9924 1.5651 1.5711 1.5289 1.1044 1.5574 1.5735 1.5447 1.0989 1.1033 1.105 1.5752 1.1033 1.1052 1.1046 1.1031 1.4936 1.3626 1.0934 -DE/DX = -0.0013|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-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 10 5 5 5 6 6 8 5 5 5 7 7 9 3 3 3 4 4 13 3 3 3 7 7 15 4 4 4 6 6 17 3 3 9 1 1 4 2 2 8 2 3 3 3 3 3 3 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 9 9 9 10 10 10 20 6 8 11 8 11 11 7 9 12 9 12 12 4 13 14 13 14 14 7 15 16 15 16 16 6 17 18 17 18 18 9 10 10 4 8 8 8 19 19 111.2053 100.985 100.4738 115.4985 107.315 114.2515 116.3855 101.154 101.029 118.5763 106.03 114.7557 113.4685 94.6027 113.2718 112.4509 113.5373 112.619 109.7315 102.7913 112.0331 110.2756 112.4871 111.1847 108.0505 103.6525 109.6158 111.7655 111.3057 112.6973 107.7939 105.9696 130.0558 123.9418 127.3282 128.3867 104.2577 126.3934 111.2956 122.31 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002 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 20 20 6 6 6 8 8 8 11 11 11 5 5 5 8 8 8 11 11 11 5 5 6 6 11 11 7 7 7 9 9 9 12 12 12 5 5 5 9 9 9 12 12 12 5 5 7 7 12 12 3 3 3 15 15 15 16 16 16 3 3 10 10 3 3 9 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 8 19 4 13 14 4 13 14 4 13 14 7 15 16 7 15 16 7 15 16 9 10 9 10 9 10 3 13 14 3 13 14 3 13 14 6 17 18 6 17 18 6 17 18 1 8 1 8 1 8 4 17 18 4 17 18 4 17 18 1 4 1 4 2 19 2 -0.0627 -179.6835 56.8387 174.9213 -59.9533 -53.2943 64.7883 -170.0863 -179.3719 -61.2893 63.8361 -36.5743 -157.5711 82.0408 68.1687 -52.8281 -173.2163 -161.2139 77.7893 -42.5989 34.4158 -147.6413 -70.6905 107.2524 159.8947 -22.1624 -55.6019 -173.4682 61.0516 53.3748 -64.4915 170.0283 177.9985 60.1322 -65.348 34.1811 -84.7339 155.8187 -70.861 170.224 50.7767 163.0688 44.1538 -75.2936 147.6086 -34.1783 -107.2585 70.9546 19.5914 -162.1955 1.5519 119.2974 -119.4599 122.2375 -120.017 1.2257 -116.424 1.3215 122.5642 177.8824 -0.3048 -0.2197 -178.407 0.3596 179.9416 177.9755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 0 128.08440000000002 AuxInfo=1/0/N:6,7,5,10,3,4,8,9,2,1/CRV:4.3,7.3,8.3,10.1/rA:20O1OCCCCCC3C3C3HHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s1s4s8;s2s8;s3;s4;s5;s5;s6;s6;s7;s7;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.369469 0.000000 3.570577 3.101267 0.000000 2.468996 4.788202 2.284902 0.000000 3.492013 4.377546 1.563929 1.554280 0.000000 3.990560 4.023489 1.559260 2.445314 2.417933 0.000000 3.364576 5.016707 2.444347 1.554621 2.415338 1.555105 0.000000 2.429725 2.397338 1.519433 2.413034 2.376690 2.472424 2.907711 0.000000 1.203904 3.790998 2.391543 1.546355 2.379551 2.899837 2.468556 1.497445 0.000000 3.009514 1.361046 2.591878 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0.00725 -0.02644 -0.02663 -0.00381 0.00676 0.01083 -0.01179 -0.01401 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 C 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 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 C 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 1.13242 0.85924 0.97439 0.82341 1.32620 1.09737 0.99057 0.41438 0.20028 0.33438 1.13228 0.85948 0.95146 0.87593 1.18309 1.00785 1.27687 0.39990 0.19254 0.50448 1.17433 0.81407 0.72047 0.63866 0.87212 0.88998 0.85912 0.13591 0.13411 0.07659 1.17432 0.81406 0.72560 0.60062 0.89555 0.88983 0.84297 0.17161 0.10569 0.05151 1.17433 0.81418 0.72561 0.63819 0.87842 0.88033 0.89308 0.16246 0.18482 0.14600 1.17431 0.81422 0.72550 0.61923 0.87115 0.89945 0.88422 0.13500 0.18508 0.15473 1.17430 0.81424 0.72390 0.62390 0.89996 0.86686 0.89182 0.18829 0.13440 0.14701 1.17426 0.81402 0.74298 0.31714 0.91300 0.88467 0.84586 -0.09293 -0.17500 0.22431 1.17458 0.81374 0.78876 0.33889 0.91587 0.87876 0.69799 0.18186 0.07399 0.17382 1.17443 0.81403 0.76834 0.53334 0.90814 0.86384 0.78745 0.13003 0.15737 0.19678 0.52259 0.25261 0.51717 0.21663 0.51630 0.23020 0.51710 0.25469 0.51704 0.25063 0.51839 0.24333 0.51669 0.24145 0.51623 0.24392 0.51187 0.20538 0.47996 0.15886 -1.0454 4.3331 0.7036 4.5126 -60.0949 -63.4620 -58.2533 0.5148 0.2958 -0.2048 0.5085 -2.8586 2.3501 0.5148 0.2958 -0.2048 -19.3571 23.5913 0.0680 14.8710 -4.1384 2.5776 0.7301 -4.7001 4.0963 2.9743 -1007.6168 -575.0667 -240.3258 -7.6809 10.2848 15.9024 -2.6561 5.0132 2.9653 -201.4119 -197.3794 -128.3845 8.7307 0.4240 3.2975 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:6,7,5,10,3,4,8,9,2,1/CRV:4.3,7.3,8.3,10.1/rA:20O1OCCCCCC3C3C3HHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s1s4s8;s2s8;s3;s4;s5;s5;s6;s6;s7;s7;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.433304 0.000000 3.650944 3.172722 0.000000 2.519212 4.839331 2.294840 0.000000 3.569424 4.462945 1.565145 1.557373 0.000000 4.086225 4.078163 1.571122 2.475358 2.419762 0.000000 3.425113 5.060999 2.458775 1.573539 2.418584 1.575210 0.000000 2.483517 2.458598 1.528881 2.398618 2.378478 2.497142 2.909069 0.000000 1.262791 3.834136 2.413465 1.544708 2.394155 2.946685 2.490894 1.493592 0.000000 3.041778 1.391951 2.622068 3.720852 3.661372 3.538560 4.138315 1.362557 2.521899 0.000000 4.602912 2.988492 1.104415 3.344820 2.271050 2.261321 3.454841 2.248998 3.408359 2.923235 0.000000 2.769307 5.833978 3.354440 1.098882 2.295680 3.470996 2.265329 3.378370 2.223886 4.639803 4.360902 0.000000 3.692812 4.555194 2.243126 2.239460 1.103343 3.436927 3.436651 2.680153 2.694665 3.767751 2.680180 2.711248 0.000000 4.559534 5.318310 2.234225 2.229407 1.105030 2.659442 2.669963 3.385078 3.402115 4.656379 2.683881 2.727749 1.806021 0.000000 4.297760 3.783186 2.232969 3.263493 3.394820 1.103271 2.242296 2.706709 3.323963 3.395342 2.751577 4.264712 4.329724 3.748411 0.000000 5.128130 4.810740 2.212093 3.210334 2.840335 1.105204 2.227335 3.466180 3.954580 4.473954 2.519740 4.089193 3.868350 2.645696 1.787267 0.000000 4.341681 6.060522 3.217493 2.205232 2.858003 2.228387 1.104558 3.927496 3.457235 5.196346 4.089053 2.523915 3.888015 2.683587 2.983383 2.376057 0.000000 3.270952 5.290442 3.230051 2.231630 3.384694 2.244799 1.103113 3.263251 2.670974 4.297858 4.243432 2.737379 4.317591 3.756772 2.422934 2.997969 1.783706 0.000000 2.838623 2.058751 3.602229 4.240564 4.442774 4.416674 4.765424 2.155134 2.799068 1.093374 3.997368 5.012151 4.449355 5.498977 4.205101 5.422903 5.854178 4.736769 0.000000 4.878508 0.992413 2.755669 4.766821 4.149992 3.656350 4.860014 2.565103 4.052628 1.980338 2.290796 5.816032 4.325300 4.854789 3.437225 4.206861 5.762366 5.241328 2.897032 0.000000 1.9606570 1.2300488 0.9311847 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. 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= 11671. 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 -460.464400442156 -460.467454479389 -0.003054037233 -460.620046694936 -0.152592215547 -460.625046764139 -0.005000069203 -460.671343780593 -0.046297016454 -460.672179768698 -0.000835988105 -460.672234488548 -0.000054719849 -460.672248410889 -0.000013922341 -460.672251027947 -0.000002617058 -460.672546948490 -0.000295920543 -460.672547219628 -0.000000271138 -460.672547207375 0.000000012254 -460.672547233555 -0.000000026180 -460.672547234407 -0.000000000852 -460.672547234523 -0.000000000116 -460.672547234539 -0.000000000016 -460.672547234539 0.000000000000 -460.672547235 17 4.589272508227e+02 -2.146511049094e+03 6.913193917246e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27412629. IVT= 63230 IEndB= 63230 NGot= 402653184 MDV= 376232525 LenX= 376232525 LenY= 376217684 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. -4.11305970e-01 1.70477369e+00 2.76823816e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.009937203 -0.083760932 -0.019122121 0.020225306 0.022577428 0.000613179 0.000892912 0.000633242 0.002715987 0.001785668 0.001424107 0.005499798 0.000996793 0.000756422 -0.002130564 0.002769411 0.006720832 -0.003782354 -0.005522290 -0.001599634 -0.004717861 -0.026053591 -0.003345273 0.004344596 -0.007999639 0.069564133 0.018751323 0.011347871 -0.013917903 -0.004849951 0.002049729 0.006146667 0.002542762 -0.001153266 -0.003955890 -0.000558924 0.003597411 -0.003243038 0.002284935 -0.004339547 0.005061551 -0.001933524 0.002316868 0.000334040 -0.001811565 -0.001844576 0.003339401 0.001698710 -0.002349490 0.001179935 0.001552594 -0.000030424 -0.001977691 -0.001337632 -0.006882341 -0.003800670 0.000571180 0.000255993 -0.002136725 -0.000330569 0.083760932 0.015881030 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -460.678932096471 -460.679878379454 -0.000946282984 -460.679838839513 0.000039539941 -460.679891435916 -0.000052596403 -460.679891744330 -0.000000308413 -460.680150919432 -0.000259175103 -460.680150885332 0.000000034100 -460.680151013328 -0.000000127996 -460.680151187813 -0.000000174485 -460.680151201242 -0.000000013429 -460.680151202677 -0.000000001435 -460.680151202727 -0.000000000050 -460.680151202728 0.000000000000 -460.680151203 13 4.584478742019e+02 -2.134864738874e+03 6.857904514688e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27412042. IVT= 63230 IEndB= 63230 NGot= 402653184 MDV= 376232525 LenX= 376232525 LenY= 376217684 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818083 -18.744058 -9.978447 -9.977529 -9.930089 -9.913287 -9.912291 -9.910009 -9.908941 -9.907730 -0.993414 -0.936681 -0.810385 -0.706216 -0.662004 -0.649779 -0.602677 -0.542755 -0.521627 -0.502052 -0.451743 -0.445035 -0.414791 -0.405383 -0.393482 -0.354847 -0.352021 -0.338330 -0.328375 -0.327049 -0.321974 -0.315473 -0.307073 -0.293319 -0.288347 -0.212600 -0.190905 -0.081515 0.008761 0.025392 0.078695 0.092521 0.095112 0.103504 0.106205 0.118855 0.135100 0.139764 0.150015 0.159422 0.174012 0.189900 0.201729 0.203235 0.213106 0.218083 0.239262 0.251572 0.264228 0.272628 0.279108 0.293866 0.312378 0.315725 0.329815 0.353328 0.373179 0.386859 0.398955 0.404398 0.410250 0.425762 0.443955 0.455143 0.460545 0.495795 0.499361 0.501996 0.509511 0.535476 0.544213 0.585278 0.651023 0.667410 0.672414 0.713080 0.758499 0.828708 0.842714 0.878560 0.899829 0.912607 0.934780 0.944466 0.973438 1.000086 1.012866 1.055004 1.089883 1.099199 1.112385 1.170291 1.205950 1.212512 1.227950 1.286987 1.343013 1.419041 1.660630 1.702158 22.354335 22.518722 22.575797 22.594075 22.611661 22.655576 22.658157 22.698016 41.460831 41.562922 29.117125 29.117155 15.955695 15.956433 15.958362 15.952995 15.956906 15.957203 15.958419 15.958424 2.612467 2.630072 1.366879 1.669766 1.467051 1.512451 1.650045 1.562378 1.437763 1.369481 1.088179 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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 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 C 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 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0.48138 0.15622 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 C C C C C C C C H H H H H H H H H H -0.202431 -0.391608 -0.309560 -0.261146 -0.495520 -0.454572 -0.459937 0.361414 -0.020499 -0.326597 0.225394 0.263702 0.254690 0.224744 0.230504 0.233621 0.237967 0.241464 0.285970 0.362399 0.00000 -4.34527180e-01 1.82534955e+00 2.90133056e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1045 4.6396 0.7374 4.8259 -60.2262 -64.1431 -58.6202 0.6610 0.4122 -0.2242 0.7703 -3.1466 2.3763 0.6610 0.4122 -0.2242 -22.4469 27.2757 -0.3419 14.6552 -2.8867 3.1263 0.3948 -4.3282 4.0147 2.8144 -1027.1221 -602.0530 -242.2616 -3.1793 16.4271 17.3185 -2.3744 8.7723 2.8933 -204.8867 -201.4125 -132.4217 8.8849 0.6782 4.1593 0 -460.6801512 6.581E-9 2.8E-4 0.5727116,-2.3394291,1.7667175,0.4914127,0.3064924,-0.1666955 C01 [X(C8H10O2)] -0.4345272 1.8253495 0.2901331 @ -0.000200485 0.001259077 0.000208210 -0.000596182 -0.000484706 0.000044622 0.000018198 0.000035970 -0.000021718 0.000109857 -0.000258850 -0.000271512 -0.000114114 0.000214777 -0.000079942 -0.000260855 -0.000106599 0.000368527 0.000167359 0.000136649 -0.000002880 0.000438272 -0.000055270 -0.000315717 0.000076115 -0.001150440 0.000063880 0.000008528 0.000353622 0.000082889 -0.000114875 -0.000052959 -0.000038454 0.000028822 0.000150158 0.000021646 -0.000002704 0.000095572 0.000036871 0.000074511 -0.000049786 0.000156939 0.000007713 -0.000025956 0.000049566 0.000025757 0.000011931 -0.000133869 0.000077983 -0.000058143 -0.000017083 -0.000039130 -0.000032452 -0.000043590 0.000192626 0.000119123 -0.000055150 0.000102604 -0.000101716 -0.000053235 128.08440000000002 AuxInfo=1/0/N:6,7,5,10,3,4,8,9,2,1/CRV:4.3,7.3,8.3,10.1/rA:20O1OCCCCCC3C3C3HHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s1s4s8;s2s8;s3;s4;s5;s5;s6;s6;s7;s7;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000274434 EM64L-G09RevD.01 10-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:6,7,5,10,3,4,8,9,2,1/CRV:4.3,7.3,8.3,10.1/rA:20O1OCCCCCC3C3C3HHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s1s4s8;s2s8;s3;s4;s5;s5;s6;s6;s7;s7;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3437.inp" -scrdir="/scratch/" chk=000274434-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 000274434 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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| 0.001259 0.000286 0.004539 0.001968 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.888325e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 529.9462523835 120 280 120 37 37 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 0 128.08440000000002 AuxInfo=1/0/N:6,7,5,10,3,4,8,9,2,1/CRV:4.3,7.3,8.3,10.1/rA:20O1OCCCCCC3C3C3HHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s1s4s8;s2s8;s3;s4;s5;s5;s6;s6;s7;s7;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.433303 0.000000 3.650944 3.172722 0.000000 2.519212 4.839331 2.294840 0.000000 3.569425 4.462946 1.565146 1.557373 0.000000 4.086225 4.078164 1.571122 2.475358 2.419763 0.000000 3.425114 5.061000 2.458775 1.573539 2.418585 1.575210 0.000000 2.483518 2.458598 1.528880 2.398618 2.378479 2.497142 2.909070 0.000000 1.262792 3.834136 2.413464 1.544707 2.394156 2.946684 2.490894 1.493592 0.000000 3.041778 1.391950 2.622067 3.720852 3.661373 3.538561 4.138316 1.362557 2.521900 0.000000 4.602911 2.988492 1.104415 3.344819 2.271050 2.261322 3.454841 2.248998 3.408358 2.923234 0.000000 2.769308 5.833978 3.354440 1.098883 2.295680 3.470995 2.265329 3.378371 2.223886 4.639804 4.360902 0.000000 3.692812 4.555194 2.243126 2.239460 1.103343 3.436927 3.436651 2.680154 2.694665 3.767752 2.680180 2.711247 0.000000 4.559534 5.318310 2.234225 2.229407 1.105029 2.659442 2.669963 3.385077 3.402114 4.656378 2.683881 2.727748 1.806020 0.000000 4.297760 3.783186 2.232969 3.263492 3.394820 1.103271 2.242296 2.706709 3.323962 3.395342 2.751577 4.264712 4.329724 3.748410 0.000000 5.128130 4.810741 2.212094 3.210334 2.840335 1.105205 2.227335 3.466180 3.954579 4.473954 2.519741 4.089193 3.868350 2.645696 1.787266 0.000000 4.341681 6.060523 3.217494 2.205233 2.858004 2.228387 1.104558 3.927496 3.457235 5.196347 4.089054 2.523915 3.888015 2.683588 2.983383 2.376057 0.000000 3.270952 5.290442 3.230051 2.231630 3.384693 2.244798 1.103112 3.263251 2.670973 4.297858 4.243432 2.737379 4.317591 3.756771 2.422934 2.997968 1.783706 0.000000 2.838622 2.058751 3.602228 4.240563 4.442774 4.416674 4.765424 2.155134 2.799067 1.093374 3.997367 5.012151 4.449355 5.498976 4.205101 5.422902 5.854178 4.736768 0.000000 4.878508 0.992414 2.755669 4.766821 4.149993 3.656351 4.860014 2.565102 4.052628 1.980338 2.290796 5.816033 4.325301 4.854789 3.437225 4.206862 5.762367 5.241328 2.897031 0.000000 C8H10O2 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 0 128.08440000000002 AuxInfo=1/0/N:6,7,5,10,3,4,8,9,2,1/CRV:4.3,7.3,8.3,10.1/rA:20O1OCCCCCC3C3C3HHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s1s4s8;s2s8;s3;s4;s5;s5;s6;s6;s7;s7;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;; 1.9606571 1.2300485 0.9311847 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= 11671. 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 -460.476877141484 -460.541714036661 -0.064836895177 -460.595679341668 -0.053965305007 -460.197095217390 0.398584124278 -460.643587254692 -0.446492037302 -460.675135913531 -0.031548658839 -460.679678184567 -0.004542271036 -460.679867085200 -0.000188900633 -460.679895472925 -0.000028387725 -460.679896573595 -0.000001100670 -460.680133167989 -0.000236594393 -460.680133358258 -0.000000190270 -460.680133242212 0.000000116047 -460.680133386833 -0.000000144621 -460.680133387750 -0.000000000917 -460.680133388150 -0.000000000401 -460.680133388205 -0.000000000055 -460.680133388203 0.000000000003 -460.680133388 18 4.584479445349e+02 -2.134864763766e+03 6.857904334591e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27412242. 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=27410981. 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= 4.87D-15 1.59D-09 XBig12= 2.32D+02 1.22D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.87D-15 1.59D-09 XBig12= 6.87D+01 2.22D+00. 60 vectors produced by pass 2 Test12= 4.87D-15 1.59D-09 XBig12= 1.86D-01 8.28D-02. 60 vectors produced by pass 3 Test12= 4.87D-15 1.59D-09 XBig12= 9.04D-05 9.25D-04. 35 vectors produced by pass 4 Test12= 4.87D-15 1.59D-09 XBig12= 1.49D-08 1.43D-05. 4 vectors produced by pass 5 Test12= 4.87D-15 1.59D-09 XBig12= 1.14D-12 9.97D-08. 1 vectors produced by pass 6 Test12= 4.87D-15 1.59D-09 XBig12= 5.50D-16 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 280 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.924 3.575 89.623 2.039 -2.160 64.837 209.106 23.880 173.138 8.211 -8.525 103.119 (Enter /mnt/data/applications/G09/g09/l716.exe) PT577.600S 2018-03-10T01:46:57.000+01:00 -18.81808 -18.74406 -9.97845 -9.97753 -9.93009 -9.91328 -9.91229 -9.91001 -9.90894 -9.90773 -0.99341 -0.93668 -0.81038 -0.70622 -0.66201 -0.64978 -0.60268 -0.54276 -0.52163 -0.50205 -0.45174 -0.44504 -0.41479 -0.40538 -0.39348 -0.35485 -0.35202 -0.33833 -0.32838 -0.32705 -0.32198 -0.31547 -0.30707 -0.29332 -0.28835 -0.21260 -0.19091 -0.08151 0.00876 0.02539 0.07870 0.09252 0.09511 0.10350 0.10620 0.11885 0.13510 0.13976 0.15002 0.15942 0.17401 0.18990 0.20173 0.20323 0.21311 0.21808 0.23926 0.25157 0.26422 0.27263 0.27911 0.29386 0.31238 0.31573 0.32981 0.35333 0.37318 0.38686 0.39896 0.40439 0.41025 0.42576 0.44396 0.45514 0.46054 0.49579 0.49936 0.50200 0.50951 0.53548 0.54422 0.58528 0.65102 0.66742 0.67241 0.71309 0.75851 0.82871 0.84272 0.87856 0.89984 0.91261 0.93478 0.94447 0.97344 1.00009 1.01287 1.05500 1.08989 1.09920 1.11239 1.17029 1.20595 1.21251 1.22795 1.28698 1.34302 1.41904 1.66062 1.70216 22.35434 22.51872 22.57580 22.59408 22.61166 22.65558 22.65816 22.69802 41.46083 41.56292 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 C C C C C C C C H H H H H H H H H H -0.202431 -0.391607 -0.309600 -0.261060 -0.495580 -0.454520 -0.459946 0.361463 -0.020557 -0.326616 0.225408 0.263700 0.254696 0.224753 0.230496 0.233606 0.237963 0.241456 0.285976 0.362401 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.202431 -0.029206 -0.084193 0.002640 -0.016131 0.009582 0.019473 0.361463 -0.020557 -0.040641 0.00000 4.25331475e-01 -1.82750357e+00 2.90345743e-01 1.07924389e+02 3.57505463e+00 8.96233289e+01 2.03938747e+00 -2.15975185e+00 6.48373845e+01 0.0007 0.0009 0.0010 10.8637 15.1733 19.3030 90.4192 152.4753 170.7949 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 90.4139 152.4656 170.7947 238.4686 259.9312 332.4644 413.7620 477.4057 519.3827 544.1608 590.1203 674.4824 690.2376 783.2628 799.8213 818.1501 873.9561 882.2806 905.5646 910.7433 924.7145 957.8915 981.1489 1035.9723 1042.9274 1075.7235 1104.2476 1125.6951 1146.7572 1169.8947 1210.7534 1218.5535 1256.9703 1270.6158 1271.7260 1278.6085 1299.3856 1308.6413 1356.1326 1465.3272 1471.9241 1488.7729 1613.6654 1675.6903 3004.1599 3013.6040 3018.4957 3036.6351 3066.7309 3086.7453 3092.2627 3109.5131 3179.2529 3539.3751 4.2696 4.6791 5.6186 1.9828 2.0243 7.0436 2.0864 2.0080 3.3873 3.8263 2.7520 5.1070 4.0030 4.0251 2.8521 1.5538 2.6246 2.2721 2.7944 1.4602 2.7035 2.0956 1.7412 1.8619 1.6443 1.6483 1.4667 1.3091 1.7937 1.4351 1.2475 2.4102 1.4698 1.4188 1.7302 1.6154 1.5715 1.5318 1.3250 1.0808 1.0870 1.1010 10.6069 8.7043 1.0607 1.0620 1.0634 1.0850 1.1044 1.1054 1.1064 1.0911 1.0936 1.0652 0.0206 0.0641 0.0966 0.0664 0.0806 0.4587 0.2105 0.2696 0.5384 0.6676 0.5646 1.3688 1.1236 1.4549 1.0750 0.6128 1.1811 1.0421 1.3501 0.7136 1.3620 1.1329 0.9875 1.1773 1.0538 1.1238 1.0537 0.9774 1.3898 1.1573 1.0775 2.1086 1.3683 1.3496 1.6487 1.5560 1.5633 1.5455 1.4357 1.3673 1.3875 1.4377 16.2730 14.4003 5.6399 5.6825 5.7085 5.8948 6.1197 6.2056 6.2331 6.2156 6.5126 7.8621 0.4742 1.2013 1.0230 0.3459 4.4517 2.9385 2.2904 35.4353 27.3457 3.3162 56.7164 9.1847 5.2801 26.2591 11.8131 29.2575 1.0784 4.8224 42.9959 33.5561 9.8920 26.0649 12.7498 23.3893 2.9443 230.2397 35.9437 13.6311 2.9396 0.6787 0.1981 15.1875 2.4049 0.7522 2.0099 3.5584 4.8397 0.3678 6.6917 5.4911 11.7123 9.6055 353.7130 183.6050 18.6415 32.3474 60.2412 53.0057 1.7606 24.6351 47.3893 22.4473 0.3414 29.8595 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 -0.05 -0.15 -0.09 0.07 0.23 0.00 -0.04 -0.16 -0.03 0.00 0.11 -0.12 -0.06 0.00 0.14 0.07 -0.10 0.18 0.06 0.12 -0.01 -0.04 -0.12 -0.01 -0.04 -0.07 -0.04 0.02 0.07 -0.01 -0.10 -0.28 -0.09 0.02 0.24 -0.25 -0.12 -0.02 -0.12 -0.05 0.05 0.24 0.17 -0.18 0.11 0.05 -0.15 0.16 0.04 0.29 0.35 0.09 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