Gaussian 09 GINC-KIMIK2019 CBGUSER 000265091 EM64L-G09RevD.01 5-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 116.0737 0 1 AuxInfo=1/0/N:9,8,7,6,5,4,3,2,1/rA:19OOCCCCCCCHHHHHHHHHH/rB:;s1;s1s3;s2s3;s2s4;s5;s6s7;s7;s3;s4;s5;s6;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19542.inp" -scrdir="/scratch/" chk=000265091.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000265091 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 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 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 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 (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 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 3 4 5 6 4 5 10 6 11 7 12 8 13 8 9 14 15 16 17 18 19 1.4601 1.4597 1.4666 1.4673 1.5234 1.5484 1.0764 1.5495 1.0762 1.5675 1.0899 1.5518 1.0904 1.5646 1.5206 1.1105 1.1012 1.0976 1.0959 1.096 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 1 1 4 4 5 1 1 3 3 6 2 2 2 3 3 7 2 2 2 4 4 8 5 5 5 8 8 9 6 6 6 7 7 15 7 7 7 17 17 18 2 3 3 3 3 3 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 6 5 10 5 10 10 6 11 6 11 11 3 7 12 7 12 12 4 8 13 8 13 13 8 9 14 9 14 14 7 15 16 15 16 16 17 18 19 18 19 19 98.4558 111.8517 116.3251 103.0404 128.1963 122.3575 111.7238 116.4585 103.0175 128.2042 122.3467 101.4038 101.5227 107.7108 106.57 118.1131 118.8198 101.4041 101.2084 107.7389 106.9388 117.9829 118.8119 101.5828 111.3734 110.7608 113.0382 110.2182 109.6607 102.7442 110.5151 113.0294 111.5505 112.0679 107.0096 111.6909 111.5596 111.2766 107.4338 107.2785 107.3634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 5 5 5 10 10 1 1 1 4 4 4 10 10 10 1 1 1 3 3 3 11 11 11 2 2 2 3 3 3 12 12 12 2 2 2 4 4 4 13 13 13 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 5 5 5 6 6 6 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 3 7 12 4 8 13 6 11 6 11 2 7 12 2 7 12 2 7 12 2 8 13 2 8 13 2 8 13 8 9 14 8 9 14 8 9 14 7 15 16 7 15 16 7 15 16 6 15 16 6 15 16 6 15 16 17 18 19 17 18 19 17 18 19 -54.1733 55.5839 -178.8562 54.0682 -55.9896 178.6147 -0.136 151.6021 -151.9319 -0.1937 -28.0092 -133.8296 89.3528 33.0212 -72.7993 150.3832 -173.0637 81.1159 -55.7017 28.2712 133.8593 -89.0604 -32.7714 72.8167 -150.1029 173.3596 -81.0523 56.0281 -32.943 87.6672 -150.0063 72.7921 -166.5977 -44.2712 -150.7523 -30.142 92.1845 34.1344 -84.9915 155.1112 -71.5932 169.2809 49.3836 151.7462 32.6203 -87.2769 -0.728 117.6726 -122.3613 -120.1621 -1.7616 118.2046 116.7288 -124.8707 -4.9045 66.2124 -173.5324 -53.6505 179.8362 -59.9086 59.9733 -56.7464 63.5088 -176.6093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2731 LenP2D= 10300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.22D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00427 0.00493 0.01236 0.01847 0.02057 0.02414 0.03209 0.03394 0.03936 0.04479 0.04907 0.05269 0.05570 0.05623 0.05692 0.06445 0.06615 0.06922 0.07851 0.10322 0.11090 0.11687 0.12178 0.12217 0.14386 0.15576 0.15746 0.16015 0.16082 0.17354 0.20534 0.21510 0.23365 0.24551 0.26800 0.27338 0.28916 0.30592 0.30846 0.30917 0.32361 0.32598 0.33539 0.33698 0.33945 0.34115 0.34160 0.34792 0.35120 0.36274 0.36448 RFO step: Lambda=-4.45269443D-06. 1 2 3 0.00193078 0.00000362 0.00000000 0.00000357 0.00000168 0.00000168 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 2.85532 2.85288 2.81608 2.81684 2.82951 2.91817 2.06835 2.92136 2.06845 2.96720 2.07442 2.95297 2.07330 2.99394 2.90958 2.09350 2.08477 2.08868 2.09070 2.08994 2.08891 1.67686 2.00363 2.03434 1.80660 2.18283 2.12190 2.00276 2.03632 1.80478 2.18443 2.12074 1.79370 1.78525 1.90300 1.84712 2.05916 2.04082 1.79334 1.77704 1.90386 1.84267 2.05542 2.05440 1.76189 1.96236 1.92587 1.96813 1.92772 1.91373 1.78614 1.92503 1.96764 1.92834 1.96295 1.89261 1.94597 1.93778 1.92295 1.88155 1.88799 1.88561 -0.91637 0.99674 -3.11464 0.91618 -0.98947 3.11027 0.00000 2.54110 -2.54386 -0.00276 -0.52555 -2.39172 1.56779 0.57701 -1.28915 2.67036 -3.13580 1.28122 -1.04246 0.52668 2.38237 -1.56537 -0.57679 1.27890 -2.66884 3.13745 -1.29005 1.04540 -0.61099 1.49067 -2.64999 1.26128 -2.92024 -0.77772 -2.68816 -0.58650 1.55602 0.60663 -1.44537 2.71943 -1.26091 2.97026 0.85188 2.68626 0.63425 -1.48413 0.00170 2.05134 -2.11433 -2.09586 -0.04622 2.07130 2.03933 -2.19421 -0.07670 1.16545 -3.01934 -0.93108 -3.13965 -1.04125 1.04700 -0.98388 1.11452 -3.08042 0.00014 0.00011 0.00022 0.00019 0.00045 -0.00045 -0.00036 -0.00046 -0.00037 0.00006 -0.00012 0.00006 -0.00009 0.00002 0.00004 -0.00001 -0.00010 -0.00016 -0.00015 -0.00018 -0.00017 -0.00001 0.00004 -0.00020 0.00002 -0.00018 0.00023 0.00002 -0.00020 0.00000 -0.00017 0.00023 -0.00003 -0.00006 -0.00006 0.00005 0.00004 0.00003 -0.00001 -0.00005 -0.00006 0.00005 0.00005 0.00000 0.00005 -0.00007 0.00004 0.00000 -0.00002 0.00000 0.00004 -0.00005 0.00004 0.00001 -0.00003 0.00000 0.00014 0.00003 -0.00004 -0.00007 -0.00006 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00004 0.00000 0.00019 -0.00020 -0.00001 0.00008 0.00015 0.00001 0.00001 0.00007 -0.00006 0.00002 0.00009 -0.00005 -0.00007 -0.00012 -0.00002 -0.00001 -0.00006 0.00004 -0.00003 -0.00008 0.00002 -0.00001 -0.00001 -0.00002 -0.00005 -0.00005 -0.00006 0.00009 0.00009 0.00008 0.00002 0.00002 0.00003 0.00003 0.00003 0.00004 -0.00009 -0.00010 -0.00009 0.00000 -0.00004 -0.00006 0.00005 0.00001 -0.00001 0.00006 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00078 0.00074 0.00023 0.00021 -0.00009 -0.00074 -0.00027 -0.00068 -0.00027 -0.00007 -0.00035 0.00017 -0.00035 -0.00027 -0.00009 0.00009 -0.00007 -0.00024 -0.00030 -0.00028 -0.00023 -0.00080 0.00067 -0.00127 -0.00013 0.00004 0.00046 0.00062 -0.00123 -0.00013 0.00004 0.00045 0.00092 -0.00038 -0.00141 0.00030 0.00046 0.00009 0.00092 -0.00036 -0.00136 0.00029 0.00055 -0.00006 -0.00006 0.00000 0.00048 -0.00073 0.00010 0.00020 -0.00027 0.00027 0.00016 -0.00063 0.00001 0.00040 -0.00018 -0.00011 -0.00004 0.00007 0.00009 0.00018 0.00072 0.00121 0.00038 -0.00077 -0.00125 -0.00029 -0.00007 0.00064 -0.00078 -0.00007 -0.00019 -0.00021 -0.00104 -0.00005 -0.00006 -0.00089 0.00047 0.00045 -0.00038 0.00032 0.00036 0.00105 0.00015 0.00019 0.00088 -0.00035 -0.00032 0.00037 -0.00080 -0.00169 -0.00108 0.00015 -0.00074 -0.00013 0.00117 0.00028 0.00089 0.00089 0.00164 0.00082 -0.00007 0.00068 -0.00014 -0.00110 -0.00035 -0.00117 -0.00005 -0.00016 -0.00008 0.00033 0.00022 0.00029 0.00052 0.00041 0.00048 0.00078 0.00067 0.00081 0.00025 0.00014 0.00028 0.00001 -0.00010 0.00004 0.00054 0.00036 0.00112 0.00107 0.00194 -0.00149 -0.00075 -0.00176 -0.00076 0.00025 -0.00007 0.00026 0.00001 0.00021 0.00046 -0.00013 -0.00028 -0.00029 -0.00018 -0.00032 -0.00035 0.00073 -0.00070 -0.00202 0.00053 -0.00078 0.00203 -0.00060 -0.00193 0.00011 -0.00060 0.00202 -0.00129 -0.00069 -0.00102 0.00105 0.00108 0.00037 -0.00106 -0.00022 -0.00088 0.00046 0.00126 0.00004 0.00041 -0.00045 0.00058 0.00018 -0.00028 -0.00038 0.00052 -0.00086 0.00054 0.00026 -0.00019 -0.00025 0.00117 0.00025 -0.00055 -0.00034 -0.00041 -0.00017 -0.00062 -0.00012 -0.00059 0.00104 0.00093 0.00145 0.00033 0.00348 -0.00325 -0.00010 0.00009 0.00098 -0.00155 -0.00011 0.00078 -0.00176 0.00211 0.00300 0.00047 -0.00076 -0.00122 0.00042 -0.00051 -0.00098 0.00066 -0.00240 -0.00287 -0.00123 -0.00065 -0.00040 -0.00078 -0.00198 -0.00172 -0.00210 0.00091 0.00116 0.00078 -0.00157 -0.00177 -0.00121 -0.00049 -0.00069 -0.00012 -0.00280 -0.00300 -0.00243 0.00133 0.00073 0.00046 0.00152 0.00092 0.00065 0.00210 0.00149 0.00122 0.00084 0.00137 0.00096 0.00119 0.00172 0.00130 0.00067 0.00120 0.00079 0.00132 0.00110 0.00136 0.00127 0.00185 -0.00223 -0.00103 -0.00244 -0.00103 0.00018 -0.00043 0.00043 -0.00034 -0.00006 0.00037 -0.00004 -0.00035 -0.00053 -0.00048 -0.00059 -0.00059 -0.00007 -0.00003 -0.00329 0.00039 -0.00074 0.00249 0.00001 -0.00315 -0.00002 -0.00056 0.00247 -0.00037 -0.00107 -0.00244 0.00135 0.00153 0.00045 -0.00013 -0.00058 -0.00223 0.00076 0.00181 -0.00003 0.00035 -0.00044 0.00107 -0.00055 -0.00018 -0.00018 0.00025 -0.00059 0.00071 -0.00037 -0.00018 0.00015 0.00099 0.00014 -0.00059 -0.00027 -0.00032 0.00001 0.00010 0.00109 -0.00021 0.00027 -0.00032 0.00116 0.00027 0.00412 -0.00403 -0.00017 -0.00010 0.00077 -0.00259 -0.00016 0.00071 -0.00265 0.00258 0.00345 0.00009 -0.00044 -0.00087 0.00147 -0.00036 -0.00079 0.00154 -0.00276 -0.00319 -0.00086 -0.00145 -0.00209 -0.00186 -0.00182 -0.00246 -0.00223 0.00209 0.00144 0.00167 -0.00068 -0.00013 -0.00038 -0.00056 -0.00001 -0.00026 -0.00390 -0.00335 -0.00360 0.00128 0.00057 0.00038 0.00185 0.00114 0.00094 0.00261 0.00190 0.00171 0.00162 0.00204 0.00176 0.00144 0.00186 0.00158 0.00069 0.00111 0.00083 2.85664 2.85397 2.81744 2.81811 2.83136 2.91594 2.06732 2.91892 2.06742 2.96738 2.07400 2.95340 2.07296 2.99389 2.90995 2.09346 2.08443 2.08816 2.09022 2.08935 2.08832 1.67679 2.00360 2.03106 1.80700 2.18208 2.12439 2.00278 2.03317 1.80476 2.18387 2.12321 1.79333 1.78417 1.90056 1.84847 2.06069 2.04127 1.79321 1.77646 1.90162 1.84342 2.05723 2.05437 1.76225 1.96192 1.92693 1.96758 1.92755 1.91355 1.78638 1.92443 1.96835 1.92797 1.96277 1.89276 1.94696 1.93792 1.92236 1.88128 1.88768 1.88562 -0.91627 0.99783 -3.11485 0.91646 -0.98978 3.11143 0.00027 2.54522 -2.54789 -0.00294 -0.52565 -2.39095 1.56520 0.57685 -1.28844 2.66770 -3.13322 1.28467 -1.04237 0.52625 2.38150 -1.56390 -0.57715 1.27811 -2.66729 3.13469 -1.29324 1.04454 -0.61244 1.48858 -2.65185 1.25946 -2.92270 -0.77995 -2.68608 -0.58505 1.55770 0.60595 -1.44550 2.71904 -1.26147 2.97026 0.85162 2.68236 0.63091 -1.48773 0.00298 2.05191 -2.11395 -2.09401 -0.04508 2.07224 2.04194 -2.19232 -0.07499 1.16707 -3.01730 -0.92932 -3.13821 -1.03940 1.04858 -0.98319 1.11563 -3.07959 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000460 0.000117 0.008705 0.001930 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.971359e-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 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 3 4 5 6 4 5 10 6 11 7 12 8 13 8 9 14 15 16 17 18 19 1.511 1.5097 1.4902 1.4906 1.4973 1.5442 1.0945 1.5459 1.0946 1.5702 1.0977 1.5626 1.0971 1.5843 1.5397 1.1078 1.1032 1.1053 1.1064 1.106 1.1054 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0004|-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 = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002 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 5 1 1 4 4 5 1 1 3 3 6 2 2 2 3 3 7 2 2 2 4 4 8 5 5 5 8 8 9 6 6 6 7 7 15 7 7 7 17 17 18 2 3 3 3 3 3 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 6 5 10 5 10 10 6 11 6 11 11 3 7 12 7 12 12 4 8 13 8 13 13 8 9 14 9 14 14 7 15 16 15 16 16 17 18 19 18 19 19 96.0771 114.7994 116.5593 103.5106 125.0667 121.5757 114.7499 116.6724 103.4064 125.1585 121.5096 102.7717 102.2871 109.0337 105.8321 117.981 116.9304 102.7509 101.817 109.0829 105.577 117.7668 117.7082 100.9491 112.4351 110.344 112.7654 110.4505 109.6489 102.338 110.2959 112.7376 110.4857 112.4689 108.4386 111.4957 111.0267 110.1769 107.8047 108.174 108.0374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 6 6 6 5 5 5 5 5 10 10 1 1 1 4 4 4 10 10 10 1 1 1 3 3 3 11 11 11 2 2 2 3 3 3 12 12 12 2 2 2 4 4 4 13 13 13 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 5 5 5 6 6 6 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 3 7 12 4 8 13 6 11 6 11 2 7 12 2 7 12 2 7 12 2 8 13 2 8 13 2 8 13 8 9 14 8 9 14 8 9 14 7 15 16 7 15 16 7 15 16 6 15 16 6 15 16 6 15 16 17 18 19 17 18 19 17 18 -52.5039 57.1092 -178.4557 52.4934 -56.6922 178.2056 0.0002 145.5945 -145.7526 -0.1583 -30.112 -137.0354 89.8279 33.0603 -73.8631 153.0002 -179.6682 73.4084 -59.7283 30.1767 136.4998 -89.6889 -33.0476 73.2755 -152.9132 179.7626 -73.9143 59.8971 -35.0074 85.4092 -151.8334 72.2661 -167.3173 -44.5599 -154.0204 -33.6039 89.1535 34.7576 -82.8139 155.8117 -72.245 170.1836 48.8091 153.9116 36.3401 -85.0343 0.0972 117.5332 -121.142 -120.0841 -2.6481 118.6767 116.8447 -125.7192 -4.3945 66.7756 -172.9952 -53.3472 -179.8887 -59.6595 59.9885 -56.3721 63.8572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 116.0737 AuxInfo=1/0/N:9,8,7,6,5,4,3,2,1/rA:19OOCCCCCCCHHHHHHHHHH/rB:;s1;s1s3;s2s3;s2s4;s5;s6s7;s7;s3;s4;s5;s6;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.477126 0.000000 1.460051 2.333734 0.000000 1.459685 2.335167 1.523407 0.000000 2.492424 1.466568 1.548391 2.404737 0.000000 2.491212 1.467250 2.405265 1.549545 2.221819 0.000000 3.655030 2.350794 2.497770 2.934736 1.567483 2.434604 0.000000 3.646055 2.333715 2.933104 2.492088 2.426867 1.551844 1.564566 0.000000 4.949187 3.120036 3.855651 4.366387 2.550756 3.554882 1.520556 2.573322 0.000000 2.164317 3.364263 1.076397 2.346776 2.310880 3.419119 3.045426 3.708235 4.356201 0.000000 2.165325 3.365629 2.346658 1.076172 3.417334 2.311641 3.702544 3.042026 5.179363 2.854583 0.000000 3.085327 2.076346 2.275042 3.375609 1.089897 3.202021 2.300427 3.407160 2.754094 2.779407 4.401609 0.000000 3.080722 2.077697 3.374797 2.275033 3.202517 1.090439 3.417429 2.286554 4.343838 4.401823 2.780133 4.080470 0.000000 3.979712 3.287699 2.616648 3.216512 2.219084 3.169092 1.110525 2.209542 2.163706 2.779017 3.776803 2.872025 4.202635 0.000000 4.554142 2.796018 3.948187 3.460332 3.175481 2.195170 2.219541 1.101240 2.591679 4.763177 3.987193 4.004059 2.526757 2.981871 0.000000 4.044245 3.296353 3.298339 2.680676 3.211891 2.223845 2.223248 1.097561 3.309540 3.877788 2.846317 4.239743 2.850471 2.362494 1.767632 0.000000 5.341328 3.729318 4.151558 4.977190 2.864077 4.381983 2.178300 3.533164 1.095935 4.453666 5.825697 2.696479 5.243572 2.499856 3.676550 4.206941 0.000000 5.787535 3.985707 4.665596 4.998040 3.514169 4.128799 2.176724 2.840696 1.096008 5.116594 5.672220 3.830626 4.830470 2.541186 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1.30623 1.33545 1.49599 1.59897 1.78804 22.40029 22.52655 22.55255 22.58860 22.61470 22.65153 22.66962 41.48101 41.56108 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 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 -18.76929 -18.76088 -9.95604 -9.95550 -9.95433 -9.95134 -9.91494 -9.90369 -9.88371 -1.00879 -0.94506 -0.73439 -0.69314 -0.64964 -0.60488 -0.54915 -0.52001 -0.51587 -0.48860 -0.44835 -0.41777 -0.39595 -0.38827 -0.36452 -0.35312 -0.35045 -0.34603 -0.30505 -0.30391 -0.28875 -0.28513 -0.25954 -0.21403 -0.20562 0.03645 0.04334 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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 H 1S 2S 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 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 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 H 1S|2S|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 1.13265 0.85898 0.97481 0.94851 1.09653 1.00153 1.24645 0.32471 0.24797 0.42012 1.13247 0.85923 0.95531 0.91562 1.32993 0.96715 1.09926 0.45092 0.17444 0.32837 1.17439 0.81400 0.76365 0.52986 0.78714 0.89771 0.89112 0.06105 0.10183 0.15011 1.17439 0.81404 0.76484 0.52563 0.84809 0.83701 0.89033 0.10950 0.05966 0.14109 1.17446 0.81396 0.74884 0.56528 0.88422 0.86225 0.80102 0.06162 0.15769 0.11392 1.17446 0.81401 0.75078 0.54671 0.88449 0.84056 0.82365 0.05869 0.11332 0.12076 1.17436 0.81414 0.73043 0.53809 0.86830 0.83772 0.90333 -0.00080 0.06589 0.10866 1.17431 0.81419 0.72874 0.62537 0.87529 0.87261 0.91516 0.14290 0.12934 0.20380 1.17422 0.81429 0.72624 0.69986 0.88168 0.92335 0.92136 0.15496 0.23989 0.22395 0.52014 0.22024 0.52001 0.22341 0.51995 0.22166 0.51992 0.22224 0.51640 0.26233 0.51468 0.24294 0.51658 0.26637 0.51527 0.26560 0.51453 0.26493 0.51069 0.24938 -2.2309 -0.7260 -2.9916 3.8018 -58.6460 -47.6886 -55.3875 -2.8989 -2.9550 -0.7157 -4.7386 6.2187 -1.4801 -2.8989 -2.9550 -0.7157 2.0111 3.5410 0.6799 8.9203 -6.9239 -2.4035 8.1126 0.6157 4.1740 -1.4322 -858.7609 -290.2960 -202.9267 -4.0243 -1.0143 5.9275 -5.9564 2.3065 -2.4836 -178.4518 -163.5259 -73.9330 -0.2882 -1.6984 1.8946 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:9,8,7,6,5,4,3,2,1/rA:19OOCCCCCCCHHHHHHHHHH/rB:;s1;s1s3;s2s3;s2s4;s5;s6s7;s7;s3;s4;s5;s6;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.613795 0.000000 1.510973 2.371243 0.000000 1.509676 2.372545 1.497311 0.000000 2.573915 1.490205 1.544228 2.388924 0.000000 2.573548 1.490605 2.388551 1.545919 2.216516 0.000000 3.740184 2.383709 2.484574 2.927905 1.570176 2.451524 0.000000 3.726492 2.370183 2.911008 2.475706 2.433217 1.562644 1.584327 0.000000 5.067574 3.152608 3.874212 4.379351 2.584829 3.583174 1.539682 2.601648 0.000000 2.227086 3.417425 1.094521 2.307172 2.313583 3.385889 2.971145 3.622871 4.326798 0.000000 2.227275 3.418423 2.308148 1.094575 3.385934 2.314457 3.637881 2.966087 5.136008 2.756447 0.000000 3.172628 2.119605 2.276034 3.373133 1.097738 3.220732 2.287309 3.423905 2.777016 2.797738 4.385499 0.000000 3.168416 2.120135 3.370746 2.274626 3.220336 1.097144 3.442936 2.289084 4.384390 4.383236 2.795857 4.135980 0.000000 4.036542 3.321121 2.595249 3.207099 2.214100 3.186436 1.107834 2.227980 2.178307 2.662086 3.689488 2.832225 4.221967 0.000000 4.641876 2.808333 3.925201 3.449122 3.172418 2.203382 2.224989 1.103214 2.595730 4.681844 3.929485 4.015931 2.534600 2.992628 0.000000 4.092836 3.338984 3.265066 2.653521 3.218889 2.235765 2.251720 1.105284 3.350190 3.754061 2.723859 4.249948 2.839215 2.395180 1.791668 0.000000 5.462704 3.768504 4.185918 5.000353 2.908835 4.418451 2.200683 3.570117 1.106350 4.450383 5.793216 2.717409 5.295774 2.515927 3.690513 4.255323 0.000000 5.897200 4.021271 4.673509 5.001044 3.546276 4.153441 2.194469 2.859476 1.105951 5.056489 5.601704 3.856779 4.860659 2.556684 2.608849 3.363787 1.787571 0.000000 5.185085 2.858256 4.237291 4.598013 2.781440 3.526630 2.183259 2.848817 1.105403 4.890496 5.455786 2.878219 4.132695 3.096139 2.569649 3.800396 1.791318 1.789447 0.000000 3.4654140 1.4544442 1.3339102 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= 110 110 110 110 110 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2730 LenP2D= 10270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.19D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 110 110 110 110 110 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -422.428735456216 -422.462064465433 -0.033329009217 -422.554571317650 -0.092506852217 -422.560740530835 -0.006169213184 -422.567690290474 -0.006949759639 -422.567850054961 -0.000159764488 -422.567859488919 -0.000009433958 -422.567862045204 -0.000002556285 -422.567838157214 0.000023887990 -422.567838268312 -0.000000111097 -422.567838255735 0.000000012576 -422.567838281987 -0.000000026252 -422.567838282981 -0.000000000994 -422.567838283017 -0.000000000037 -422.567838283032 -0.000000000015 -422.567838283034 -0.000000000001 -422.567838283 16 4.209607796427e+02 -1.957614596985e+03 6.287864465531e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19664390. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.77687644e-01 -2.85649949e-01 -1.17697419e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.037216463 0.010686148 0.017838702 -0.003904887 0.000201366 0.023966116 -0.013524191 -0.008621830 0.002499134 -0.016309291 0.000962842 0.001797683 0.003604904 -0.006820136 -0.009843505 0.000531404 0.003267749 -0.006139197 0.001579401 0.008236476 -0.004973182 -0.000519251 -0.008654680 -0.001975408 -0.006380177 0.000205430 0.003214837 0.000237455 0.004264119 -0.012139048 0.002811331 -0.004709608 -0.011691277 -0.002798554 0.005610911 -0.000723865 0.001322512 -0.005344275 -0.000158930 0.000379451 0.000105100 0.001774129 -0.001516369 0.000925694 0.002132512 0.001783263 -0.001748059 -0.004807953 -0.001577155 0.006666958 -0.001080089 -0.004573133 -0.003500433 -0.003220571 0.001636822 -0.001733772 0.003529912 0.037216463 0.008296843 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -422.574400230732 -422.574441507436 -0.000041276704 -422.574433141344 0.000008366092 -422.574448799347 -0.000015658004 -422.574449053498 -0.000000254150 -422.574449074433 -0.000000020936 -422.574449079403 -0.000000004970 -422.574449079541 -0.000000000138 -422.574449079538 0.000000000003 -422.574449079550 -0.000000000012 -422.574449080 10 4.205842178638e+02 -1.947079045285e+03 6.237401114706e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19663916. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 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 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 -18.773257 -18.766929 -9.959039 -9.957752 -9.957362 -9.956051 -9.920378 -9.909589 -9.890040 -0.984646 -0.931797 -0.735454 -0.691015 -0.657040 -0.606708 -0.541129 -0.523475 -0.514225 -0.484329 -0.445758 -0.418529 -0.392566 -0.383546 -0.362678 -0.352087 -0.348219 -0.338857 -0.308344 -0.304794 -0.290577 -0.288888 -0.264412 -0.217891 -0.208428 0.020074 0.037313 0.066362 0.069966 0.089688 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0.14078 -0.35662 0.54546 0.31822 -0.17407 -0.18723 -0.03511 0.36720 0.07034 -0.28120 -0.00597 -0.24189 0.46819 -0.37922 -0.58821 0.20253 0.77228 -0.34979 0.07761 -0.12089 0.22167 0.51386 -0.13109 -0.23716 -0.31417 -0.62302 -1.08432 -0.45978 0.27697 -0.00922 -0.13078 0.13139 0.28382 -1.08535 -0.12247 1.93712 0.13120 -0.00815 -0.97445 -0.57176 -0.05577 -0.22123 0.05850 -0.30397 0.03840 0.12671 -0.06193 0.06897 0.01003 0.05904 0.01716 0.07695 0.08175 0.00235 0.01369 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 H 1S 2S 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 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 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 H 1S|2S|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 1.13277 0.85889 0.98246 0.96031 1.04221 0.99603 1.25785 0.32574 0.27670 0.43995 1.13254 0.85918 0.95946 0.92738 1.32875 0.96169 1.07938 0.45955 0.19106 0.32654 1.17442 0.81400 0.76008 0.54246 0.76720 0.90465 0.88985 0.05759 0.08190 0.16006 1.17443 0.81404 0.76145 0.53703 0.82133 0.85031 0.88904 0.09504 0.05168 0.14910 1.17449 0.81397 0.74694 0.57670 0.88118 0.86359 0.79147 0.06130 0.17196 0.09750 1.17449 0.81401 0.74901 0.55967 0.87728 0.84392 0.81370 0.06118 0.12385 0.10736 1.17439 0.81415 0.72931 0.54754 0.86120 0.83312 0.90126 -0.00043 0.07379 0.10435 1.17434 0.81420 0.72771 0.63491 0.87195 0.86679 0.90891 0.14663 0.13264 0.20148 1.17425 0.81432 0.72491 0.71077 0.87127 0.91820 0.91814 0.15384 0.23853 0.22270 0.51254 0.23529 0.51234 0.23916 0.51675 0.22791 0.51701 0.22798 0.51707 0.26267 0.51342 0.24306 0.51319 0.27164 0.51089 0.27289 0.51031 0.27200 0.50813 0.25291 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C H H H H H H H H H H -0.272913 -0.225518 -0.152219 -0.143447 -0.179093 -0.124458 -0.038675 -0.479574 -0.746928 0.252173 0.248498 0.255332 0.255011 0.220265 0.243518 0.215169 0.216213 0.217690 0.238954 0.00000 -1.01854859e+00 -3.23194931e-01 -1.24834535e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5889 -0.8215 -3.1730 4.1767 -59.7445 -48.0431 -55.3363 -3.1262 -2.8306 -0.6745 -5.3699 6.3316 -0.9617 -3.1262 -2.8306 -0.6745 -3.6996 2.4734 -3.2461 7.3641 -7.2332 -2.6359 7.8113 0.3664 3.5927 -1.1885 -885.1954 -291.0613 -208.0608 -4.4435 0.9101 4.2776 -5.4051 0.3664 -2.3300 -182.8592 -167.8918 -75.0470 -0.1786 -1.3496 1.6788 0 -422.5744491 4.39E-9 3.128E-4 -3.9923734,4.7073611,-0.7149877,-2.3242451,-2.104448,-0.5014755 C01 [X(C7H10O2)] -1.0185486 -0.3231949 -1.2483453 @ 0.000215879 0.000026790 -0.000040703 0.000030757 0.000001184 0.000360998 -0.000987144 0.000780687 -0.000060822 -0.000404693 -0.001178161 -0.000000009 0.000308170 0.000510518 -0.000611532 0.000596751 -0.000155449 -0.000531931 0.000111611 -0.000189820 0.000044560 -0.000118667 -0.000000607 -0.000087828 -0.000093884 0.000058844 -0.000006103 0.000326857 -0.000280364 0.000286353 0.000125799 0.000399299 0.000277597 0.000012633 -0.000202349 0.000128024 -0.000144128 0.000150843 0.000136356 -0.000064381 -0.000055336 -0.000010329 0.000093907 0.000030465 -0.000022651 -0.000080546 0.000070978 0.000136094 -0.000046742 -0.000158616 0.000046329 0.000102674 0.000112991 0.000109120 0.000015149 0.000078103 -0.000153524 116.0737 AuxInfo=1/0/N:9,8,7,6,5,4,3,2,1/rA:19OOCCCCCCCHHHHHHHHHH/rB:;s1;s1s3;s2s3;s2s4;s5;s6s7;s7;s3;s4;s5;s6;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000265091 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:9,8,7,6,5,4,3,2,1/rA:19OOCCCCCCCHHHHHHHHHH/rB:;s1;s1s3;s2s3;s2s4;s5;s6s7;s7;s3;s4;s5;s6;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19892.inp" -scrdir="/scratch/" chk=000265091-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 000265091 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 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 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 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 (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| 0.001199 0.000319 0.011235 0.003681 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.799814e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 480.1802682508 110 256 110 34 34 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:9,8,7,6,5,4,3,2,1/rA:19OOCCCCCCCHHHHHHHHHH/rB:;s1;s1s3;s2s3;s2s4;s5;s6s7;s7;s3;s4;s5;s6;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.613795 0.000000 1.510972 2.371244 0.000000 1.509677 2.372545 1.497311 0.000000 2.573915 1.490206 1.544228 2.388923 0.000000 2.573548 1.490606 2.388551 1.545919 2.216517 0.000000 3.740184 2.383709 2.484574 2.927905 1.570176 2.451524 0.000000 3.726492 2.370183 2.911008 2.475706 2.433217 1.562644 1.584327 0.000000 5.067574 3.152608 3.874212 4.379350 2.584829 3.583174 1.539681 2.601648 0.000000 2.227086 3.417425 1.094521 2.307172 2.313583 3.385889 2.971145 3.622871 4.326797 0.000000 2.227275 3.418424 2.308148 1.094575 3.385935 2.314457 3.637881 2.966087 5.136008 2.756448 0.000000 3.172628 2.119606 2.276035 3.373133 1.097738 3.220732 2.287309 3.423905 2.777016 2.797739 4.385500 0.000000 3.168416 2.120136 3.370746 2.274626 3.220336 1.097144 3.442937 2.289084 4.384390 4.383236 2.795856 4.135981 0.000000 4.036541 3.321121 2.595249 3.207098 2.214099 3.186435 1.107833 2.227979 2.178307 2.662085 3.689488 2.832224 4.221966 0.000000 4.641876 2.808332 3.925201 3.449121 3.172418 2.203382 2.224989 1.103214 2.595730 4.681844 3.929485 4.015931 2.534601 2.992628 0.000000 4.092837 3.338984 3.265067 2.653521 3.218890 2.235765 2.251721 1.105284 3.350190 3.754061 2.723859 4.249949 2.839216 2.395180 1.791668 0.000000 5.462704 3.768504 4.185918 5.000353 2.908835 4.418451 2.200683 3.570117 1.106351 4.450383 5.793216 2.717408 5.295774 2.515927 3.690513 4.255323 0.000000 5.897200 4.021270 4.673509 5.001043 3.546276 4.153440 2.194469 2.859475 1.105951 5.056488 5.601704 3.856778 4.860659 2.556684 2.608849 3.363787 1.787571 0.000000 5.185085 2.858255 4.237291 4.598012 2.781440 3.526630 2.183259 2.848817 1.105403 4.890496 5.455787 2.878219 4.132695 3.096139 2.569649 3.800396 1.791318 1.789447 0.000000 C7H10O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:9,8,7,6,5,4,3,2,1/rA:19OOCCCCCCCHHHHHHHHHH/rB:;s1;s1s3;s2s3;s2s4;s5;s6s7;s7;s3;s4;s5;s6;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 3.4654136 1.4544444 1.3339103 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= 2775 NPrTT= 14080 LenC2= 2730 LenP2D= 10270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.19D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 110 110 110 110 110 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -422.443441054471 -422.472656390168 -0.029215335697 -422.556432754775 -0.083776364607 -422.566182152821 -0.009749398045 -422.574197168636 -0.008015015816 -422.574507684282 -0.000310515646 -422.574523521675 -0.000015837392 -422.574526642921 -0.000003121246 -422.574453060302 0.000073582618 -422.574453162592 -0.000000102290 -422.574453148960 0.000000013632 -422.574453181799 -0.000000032839 -422.574453184925 -0.000000003126 -422.574453184982 -0.000000000058 -422.574453184984 -0.000000000001 -422.574453184993 -0.000000000009 -422.574453185 16 4.205842049033e+02 -1.947079057011e+03 6.237401306715e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19664100. IVT= 56392 IEndB= 56392 NGot= 939524096 MDV= 920829140 LenX= 920829140 LenY= 920816599 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= 6105 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19663179. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.31D-15 1.67D-09 XBig12= 7.39D+01 2.77D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.31D-15 1.67D-09 XBig12= 2.69D+01 1.52D+00. 57 vectors produced by pass 2 Test12= 4.31D-15 1.67D-09 XBig12= 1.46D-01 7.12D-02. 57 vectors produced by pass 3 Test12= 4.31D-15 1.67D-09 XBig12= 5.15D-05 7.32D-04. 31 vectors produced by pass 4 Test12= 4.31D-15 1.67D-09 XBig12= 4.39D-09 8.92D-06. 3 vectors produced by pass 5 Test12= 4.31D-15 1.67D-09 XBig12= 3.61D-13 7.88D-08. InvSVY: IOpt=1 It= 1 EMax= 2.74D-15 Solved reduced A of dimension 262 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.832 -2.122 74.169 0.015 0.260 61.953 124.147 -2.516 129.693 -6.373 -0.542 112.421 (Enter /mnt/data/applications/G09/g09/l716.exe) PT483.300S Mon Mar 5 16:10:34 2018 -18.77326 -18.76693 -9.95904 -9.95775 -9.95736 -9.95605 -9.92038 -9.90959 -9.89004 -0.98465 -0.93180 -0.73545 -0.69101 -0.65704 -0.60671 -0.54113 -0.52347 -0.51423 -0.48433 -0.44576 -0.41853 -0.39257 -0.38355 -0.36268 -0.35209 -0.34822 -0.33886 -0.30834 -0.30479 -0.29058 -0.28889 -0.26441 -0.21789 -0.20843 0.02008 0.03731 0.06636 0.06996 0.08969 0.10593 0.11483 0.12024 0.13113 0.13330 0.13446 0.13831 0.15254 0.16307 0.17880 0.18995 0.20890 0.21246 0.22162 0.25780 0.27448 0.27807 0.28742 0.30047 0.31817 0.32574 0.33601 0.33872 0.35647 0.36795 0.37506 0.38933 0.41390 0.42038 0.43966 0.46430 0.47269 0.49267 0.50433 0.52922 0.57416 0.63743 0.67834 0.75434 0.77085 0.82563 0.84728 0.88552 0.92789 0.94260 0.96928 1.01312 1.01575 1.02341 1.03216 1.06573 1.09210 1.10570 1.14851 1.17097 1.19978 1.25616 1.30657 1.33366 1.47640 1.61120 1.73819 22.39189 22.52401 22.54747 22.58680 22.61968 22.64250 22.65673 41.48235 41.53598 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C H H H H H H H H H H -0.272919 -0.225508 -0.152178 -0.143477 -0.179124 -0.124503 -0.038657 -0.479540 -0.746916 0.252174 0.248508 0.255339 0.255008 0.220264 0.243514 0.215162 0.216211 0.217688 0.238952 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.272919 -0.225508 0.099996 0.105032 0.076215 0.130506 0.181608 -0.020864 -0.074064 0.00000 9.88426866e-01 3.68922109e-01 -1.25987557e+00 8.08319835e+01 -2.12162494e+00 7.41685016e+01 1.50269496e-02 2.59672675e-01 6.19526189e+01 -26.3697 -11.1556 -0.0004 -0.0003 0.0006 13.9750 120.1497 242.1381 259.4587 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 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 120.1245 242.1353 259.4563 296.9633 344.1752 417.4242 440.3446 587.6435 630.9212 740.5589 761.6507 768.4603 818.9157 826.6955 841.3492 870.0507 897.8147 917.9674 941.0948 955.8140 963.5946 974.1406 1016.1334 1046.1059 1079.0427 1095.4451 1161.8106 1174.9482 1191.2975 1201.0053 1216.7832 1244.0102 1254.3412 1273.3982 1276.1386 1323.1725 1344.1624 1387.3582 1461.1574 1473.9600 1481.8629 2973.9775 2993.6984 3014.7099 3066.8319 3076.7387 3082.5648 3120.0510 3129.0541 3137.9051 3157.4949 2.8411 1.5192 1.7115 2.7868 3.6413 2.4250 7.6418 5.8293 3.7371 4.3207 5.3370 4.9361 2.5593 3.2585 2.6026 3.1404 1.9585 1.8698 2.3189 3.9181 1.6373 2.2411 1.2626 1.8603 1.5090 1.8121 1.4178 1.4208 1.2694 1.4656 1.3149 1.4999 1.5143 1.6276 1.4335 1.6471 2.5308 1.2081 1.0899 1.0432 1.0513 1.0358 1.0821 1.0626 1.0997 1.1020 1.1023 1.0895 1.0921 1.0879 1.1012 0.0242 0.0525 0.0679 0.1448 0.2541 0.2489 0.8730 1.1860 0.8765 1.3961 1.8241 1.7174 1.0112 1.3121 1.0854 1.4006 0.9301 0.9283 1.2100 2.1090 0.8957 1.2530 0.7681 1.1994 1.0352 1.2812 1.1275 1.1556 1.0614 1.2456 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