Gaussian 09 GINC-KIMIK2069 CBGUSER 000268513 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 196.18479999999994 0 1 AuxInfo=1/0/N:14,11,12,8,9,6,5,7,10,13,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:22SO1N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s2s3s7;s8;s9;s1s3s4;s11s12;s6;s8;s9;s11;s12;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25105.inp" -scrdir="/scratch/" chk=000268513.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 000268513 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 11 11 12 12 14 7 13 10 10 13 13 21 22 6 8 9 7 15 10 11 16 12 17 14 18 14 19 20 1.7603 1.8261 1.1988 1.438 1.3125 1.3579 1.0057 1.0125 1.4782 1.4025 1.4025 1.3313 1.0988 1.5216 1.3975 1.0884 1.3975 1.0884 1.3987 1.089 1.3987 1.089 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 13 13 21 6 6 8 5 5 7 1 1 6 5 5 11 5 5 12 2 2 3 8 8 14 9 9 14 1 1 3 11 11 12 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 13 13 21 22 22 8 9 9 7 15 15 6 10 10 11 16 16 12 17 17 3 7 7 14 18 18 14 19 19 3 4 4 12 20 20 90.3224 114.6238 122.0217 120.1197 117.8586 119.8133 119.8121 120.3525 124.7444 113.5374 121.7182 122.4468 109.6508 127.9024 119.6031 120.2086 120.1831 119.6031 120.2086 120.1831 122.8963 125.9728 111.131 120.2149 119.7872 119.9966 120.2148 119.7874 119.9965 114.272 118.1961 127.5319 120.011 119.9938 119.9937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 13 13 10 10 21 21 22 22 8 8 9 9 6 6 9 9 6 6 8 8 5 5 15 15 1 1 6 6 5 5 16 16 5 5 17 17 8 8 18 18 9 9 19 19 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 7 7 13 13 10 10 13 13 13 13 13 13 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 6 10 3 4 2 7 1 4 1 3 1 3 7 15 7 15 11 16 11 16 12 17 12 17 1 10 1 10 2 3 2 3 14 18 14 18 14 19 14 19 12 20 12 20 11 20 11 20 -179.9989 -0.0005 0.0016 -179.9942 -179.9944 0.0019 -0.0023 179.9931 -0.0212 179.9835 -179.9929 0.0118 -90.8332 89.1685 90.8744 -89.1238 -178.087 2.7392 0.196 -178.9778 178.0874 -2.7388 -0.1957 178.9781 179.9994 0.0013 -0.0025 179.9994 179.9955 -0.0006 -0.0062 179.9977 0.0151 -179.5657 179.1891 -0.3917 -0.0158 179.5654 -179.1899 0.3914 -0.2256 -179.7777 179.3543 -0.1978 0.2259 179.7781 -179.3545 0.1977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 116 132 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 22 22 22 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= 5460 NPrTT= 27812 LenC2= 4936 LenP2D= 16683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.07D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00618 0.01052 0.01567 0.01663 0.01761 0.01910 0.02046 0.02065 0.02085 0.02095 0.02105 0.02107 0.02114 0.02116 0.02121 0.02244 0.02249 0.02969 0.05507 0.09089 0.14456 0.15997 0.15999 0.16000 0.16000 0.16009 0.16013 0.16044 0.18855 0.22000 0.22008 0.22451 0.23529 0.24884 0.24947 0.25003 0.25265 0.26247 0.26316 0.30473 0.33824 0.34888 0.34926 0.34966 0.34998 0.35002 0.36213 0.38201 0.41667 0.41676 0.45358 0.45543 0.45742 0.45880 0.46734 0.49350 0.53650 0.59589 0.61461 0.86805 RFO step: Lambda=-1.69151096D-06. 1 2 0.00100109 0.00000076 0.00000081 0.00000074 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3.48966 3.54006 2.37083 2.68884 2.48631 2.57152 1.92253 1.92685 2.82738 2.68013 2.68013 2.57288 2.07982 2.89166 2.66870 2.07036 2.66871 2.07037 2.67131 2.07067 2.67130 2.07067 2.07046 1.50208 1.97830 2.12756 2.06210 2.09353 2.10036 2.10030 2.08071 2.20349 2.01902 2.06067 2.13960 1.92420 2.21939 2.10006 2.08732 2.09567 2.10006 2.08734 2.09566 2.17324 2.14620 1.96375 2.09902 2.08834 2.09580 2.09902 2.08834 2.09580 2.05646 2.05444 2.17229 2.08745 2.09787 2.09787 -3.14118 0.00060 -0.00028 3.14124 3.14047 0.00066 -0.00017 3.14150 0.00008 -3.14159 -3.14155 -0.00003 -1.60158 1.53998 1.60504 -1.53658 -3.08773 0.07149 -0.01044 -3.13440 3.08778 -0.07149 0.01049 3.13440 3.14151 -0.00030 -0.00005 3.14131 -3.14069 -0.00085 0.00110 3.14094 0.00567 -3.12954 3.12954 -0.00567 -0.00576 3.12949 -3.12959 0.00565 -0.00081 -3.13887 3.13437 -0.00368 0.00086 3.13891 -3.13436 0.00369 -0.00012 -0.00034 -0.00042 0.00024 0.00014 0.00001 0.00012 0.00001 0.00031 0.00006 0.00006 0.00013 -0.00005 0.00025 0.00011 0.00003 0.00011 0.00003 0.00008 0.00003 0.00008 0.00003 0.00004 0.00002 -0.00011 0.00004 0.00005 -0.00009 0.00000 0.00000 0.00000 -0.00021 0.00004 0.00017 -0.00009 0.00007 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00007 0.00008 -0.00015 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00017 0.00004 -0.00021 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00006 -0.00004 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00005 0.00004 -0.00006 0.00004 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00168 -0.00077 -0.00082 0.00091 -0.00009 -0.00004 0.00010 -0.00001 0.00045 0.00002 0.00002 0.00004 -0.00003 0.00067 0.00004 0.00002 0.00004 0.00002 0.00004 0.00003 0.00004 0.00003 0.00003 0.00041 -0.00006 0.00001 0.00053 -0.00054 -0.00002 -0.00002 0.00004 -0.00040 -0.00040 0.00080 0.00007 0.00028 -0.00035 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00010 0.00073 -0.00064 -0.00005 0.00007 -0.00002 -0.00005 0.00007 -0.00002 0.00001 -0.00001 0.00000 0.00007 -0.00003 -0.00003 -0.00047 -0.00055 0.00024 0.00030 0.00118 -0.00063 0.00019 0.00012 -0.00007 0.00000 -0.00004 0.00003 0.00000 -0.00001 0.00003 0.00003 -0.00028 -0.00042 -0.00031 -0.00046 0.00028 0.00043 0.00031 0.00046 -0.00002 0.00007 -0.00001 0.00007 -0.00099 0.00079 -0.00106 0.00071 -0.00006 0.00011 0.00009 0.00026 0.00006 -0.00011 -0.00009 -0.00026 0.00044 -0.00001 0.00027 -0.00018 -0.00044 0.00001 -0.00027 0.00018 0.00065 -0.00095 0.00010 -0.00006 0.00030 0.00006 0.00013 0.00000 0.00043 0.00004 0.00004 0.00008 -0.00013 0.00027 0.00014 0.00006 0.00015 0.00006 0.00009 0.00002 0.00009 0.00002 0.00007 -0.00020 -0.00031 0.00027 -0.00011 -0.00016 0.00003 0.00000 0.00000 -0.00071 0.00036 0.00036 -0.00034 -0.00003 0.00037 0.00002 -0.00003 0.00002 0.00002 -0.00003 0.00001 0.00028 -0.00022 -0.00006 0.00000 0.00004 -0.00003 0.00000 0.00004 -0.00003 0.00061 0.00017 -0.00078 -0.00002 0.00001 0.00001 -0.00007 -0.00005 0.00004 0.00006 0.00001 -0.00003 -0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00001 0.00096 0.00093 0.00046 0.00043 -0.00014 -0.00032 0.00036 0.00018 0.00016 0.00032 -0.00034 -0.00018 -0.00007 -0.00009 -0.00004 -0.00006 0.00002 0.00006 0.00003 0.00007 0.00027 -0.00009 0.00045 0.00008 -0.00031 0.00007 -0.00046 -0.00009 -0.00091 0.00022 -0.00055 0.00059 0.00093 -0.00021 0.00055 -0.00059 -0.00103 -0.00172 -0.00072 0.00085 0.00021 0.00003 0.00024 -0.00001 0.00088 0.00006 0.00006 0.00013 -0.00016 0.00094 0.00019 0.00007 0.00019 0.00008 0.00013 0.00005 0.00013 0.00005 0.00010 0.00021 -0.00037 0.00028 0.00042 -0.00070 0.00001 -0.00002 0.00003 -0.00111 -0.00005 0.00116 -0.00027 0.00025 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00019 0.00052 -0.00071 -0.00005 0.00011 -0.00006 -0.00005 0.00011 -0.00006 0.00062 0.00016 -0.00078 0.00005 -0.00003 -0.00003 -0.00054 -0.00060 0.00028 0.00036 0.00119 -0.00065 0.00017 0.00008 -0.00007 0.00001 -0.00005 0.00003 0.00095 0.00092 0.00049 0.00045 -0.00042 -0.00074 0.00004 -0.00028 0.00043 0.00074 -0.00003 0.00028 -0.00009 -0.00002 -0.00005 0.00002 -0.00097 0.00084 -0.00103 0.00078 0.00021 0.00002 0.00053 0.00034 -0.00024 -0.00003 -0.00055 -0.00034 -0.00048 0.00021 -0.00028 0.00041 0.00050 -0.00019 0.00028 -0.00041 3.48863 3.53834 2.37011 2.68969 2.48652 2.57155 1.92276 1.92684 2.82826 2.68019 2.68019 2.57301 2.07966 2.89259 2.66889 2.07043 2.66890 2.07044 2.67144 2.07072 2.67143 2.07072 2.07056 1.50229 1.97792 2.12784 2.06252 2.09283 2.10037 2.10029 2.08075 2.20238 2.01897 2.06183 2.13933 1.92445 2.21941 2.10007 2.08733 2.09566 2.10007 2.08734 2.09564 2.17343 2.14671 1.96304 2.09897 2.08845 2.09575 2.09897 2.08846 2.09575 2.05708 2.05460 2.17151 2.08750 2.09784 2.09784 3.14147 0.00001 0.00000 -3.14159 -3.14153 0.00001 -0.00001 3.14158 0.00001 -3.14158 3.14159 0.00000 -1.60063 1.54090 1.60552 -1.53613 -3.08815 0.07076 -0.01040 -3.13468 3.08821 -0.07075 0.01046 3.13469 3.14143 -0.00032 -0.00011 3.14133 3.14153 -0.00001 0.00007 -3.14146 0.00588 -3.12953 3.13008 -0.00533 -0.00601 3.12945 -3.13015 0.00531 -0.00129 -3.13866 3.13409 -0.00327 0.00136 3.13872 -3.13408 0.00329 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000423 0.000091 0.003002 0.001001 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.687601e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 11 11 12 12 14 7 13 10 10 13 13 21 22 6 8 9 7 15 10 11 16 12 17 14 18 14 19 20 1.8467 1.8733 1.2546 1.4229 1.3157 1.3608 1.0174 1.0196 1.4962 1.4183 1.4183 1.3615 1.1006 1.5302 1.4122 1.0956 1.4122 1.0956 1.4136 1.0958 1.4136 1.0958 1.0956 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 7 10 13 13 21 6 6 8 5 5 7 1 1 6 5 5 11 5 5 12 2 2 3 8 8 14 9 9 14 1 1 3 11 11 12 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 13 13 21 22 22 8 9 9 7 15 15 6 10 10 11 16 16 12 17 17 3 7 7 14 18 18 14 19 19 3 4 4 12 20 20 86.0629 113.3481 121.9001 118.1495 119.9504 120.342 120.3386 119.2161 126.2508 115.6814 118.0678 122.5901 110.2484 127.1615 120.3247 119.5948 120.0728 120.3246 119.5955 120.0722 124.5176 122.9679 112.5143 120.265 119.6533 120.0807 120.2649 119.6533 120.0807 117.8262 117.7106 124.4632 119.602 120.1989 120.1988 -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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 13 13 7 7 13 13 10 10 21 21 22 22 8 8 9 9 6 6 9 9 6 6 8 8 5 5 15 15 1 1 6 6 5 5 16 16 5 5 17 17 8 8 18 18 9 9 19 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 7 7 13 13 10 10 13 13 13 13 13 13 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 6 10 3 4 2 7 1 4 1 3 1 3 7 15 7 15 11 16 11 16 12 17 12 17 1 10 1 10 2 3 2 3 14 18 14 18 14 19 14 19 12 20 12 20 11 20 11 180.0237 0.0346 -0.0161 -180.0204 -180.0645 0.038 -0.01 179.9946 0.0046 -180.0 180.0027 -0.0019 -91.764 88.2346 91.9618 -88.0396 -176.9139 4.0963 -0.5982 -179.588 176.9167 -4.096 0.6008 179.5881 179.9955 -0.0173 -0.0031 179.9841 180.0517 -0.049 0.0632 -180.0374 0.3247 -179.3096 179.3097 -0.3247 -0.3301 179.3064 -179.3125 0.3239 -0.0466 -179.8438 179.5862 -0.211 0.0493 179.8465 -179.5856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.18479999999994 AuxInfo=1/0/N:14,11,12,8,9,6,5,7,10,13,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:22SO1N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s2s3s7;s8;s9;s1s3s4;s11s12;s6;s8;s9;s11;s12;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.853076 0.000000 2.650959 2.318955 0.000000 2.742547 4.684385 2.395430 0.000000 4.124798 2.999692 4.505825 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108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74103 1.22736 0.97756 1.00723 1.08344 0.84485 1.79135 1.79652 1.80960 0.21129 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0.77591 0.00576 0.20908 0.22554 1.17439 0.81415 0.75578 0.51981 0.91373 0.79000 0.91695 0.16181 0.22625 -0.03055 0.51160 0.23657 0.51874 0.23864 0.51874 0.23864 0.51922 0.25143 0.51922 0.25143 0.51937 0.24982 0.49393 0.17035 0.48658 0.16536 3.3313 3.4136 0.0002 4.7697 -50.8795 -95.4858 -83.8460 5.3826 -0.0020 0.0003 25.8576 -18.7487 -7.1089 5.3826 -0.0020 0.0003 124.4955 -12.4586 0.0187 -19.0340 -25.8308 0.0014 -39.6027 -13.4142 0.0148 -0.0066 -2614.6038 -584.7114 -315.2052 13.8420 -0.1563 -75.8648 -0.0673 -0.0910 -0.0560 -770.7043 -720.5615 -159.9478 0.0011 -0.0252 -23.5097 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.18479999999994 AuxInfo=1/0/N:14,11,12,8,9,6,5,7,10,13,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:22SO1N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s2s3s7;s8;s9;s1s3s4;s11s12;s6;s8;s9;s11;s12;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.986326 0.000000 2.746163 2.371007 0.000000 2.780623 4.711066 2.368351 0.000000 4.258470 2.992167 4.560416 6.377679 0.000000 2.823525 3.035523 3.762020 5.190740 1.496184 0.000000 1.846651 2.450485 2.456318 3.865922 2.549784 1.361511 0.000000 5.114465 3.482841 5.227044 7.112847 1.418263 2.528620 3.448638 0.000000 5.115274 3.486671 5.230080 7.115409 1.418263 2.528577 3.449934 2.446744 0.000000 2.776250 1.254591 1.422871 3.594070 3.170599 2.590794 1.530200 3.863917 3.866452 0.000000 6.480391 4.288852 6.337879 8.374052 2.455269 3.825193 4.748349 1.412216 2.823643 4.954140 0.000000 6.481027 4.291923 6.340354 8.376208 2.455272 3.825169 4.749282 2.823644 1.412222 4.956090 2.443492 0.000000 1.873321 3.474965 1.315697 1.360791 5.024032 3.886602 2.538581 5.778461 5.780837 2.288992 7.031973 7.033906 0.000000 7.070622 4.645785 6.831915 8.944242 2.840760 4.335771 5.285397 2.450486 2.450487 5.423573 1.413595 1.413593 7.587433 0.000000 2.932891 4.124536 4.563667 5.605232 2.208419 1.100593 2.115449 3.105011 3.103635 3.558026 4.369761 4.368802 4.411350 4.885543 0.000000 4.927965 3.730287 5.151765 6.871503 2.178655 2.737323 3.467913 1.095587 3.439354 3.927793 2.178366 3.919185 5.601845 3.442826 3.208680 0.000000 4.929470 3.736644 5.157246 6.876224 2.178666 2.737267 3.470216 3.439362 1.095590 3.932231 3.919188 2.178366 5.606209 3.442826 3.206326 4.344087 0.000000 7.236621 5.005066 7.024928 9.048560 3.444989 4.700684 5.560853 2.173986 3.919371 5.700562 1.095751 3.438281 7.737895 2.179827 5.200289 2.503347 5.014894 0.000000 7.237632 5.009741 7.028896 9.052106 3.444993 4.700651 5.562268 3.919371 2.173992 5.703572 3.438281 1.095752 7.741015 2.179826 5.198857 5.014891 2.503345 4.346691 0.000000 8.160014 5.544104 7.805998 9.972220 3.936391 5.431348 6.364324 3.443538 3.443540 6.416365 2.181003 2.181000 8.621051 1.095640 5.959651 4.348181 4.348180 2.513920 2.513918 0.000000 2.881286 5.556423 3.283542 1.017358 6.894811 5.583365 4.345035 7.660186 7.662319 4.372330 8.979231 8.981036 2.085647 9.576813 5.813499 7.374315 7.378260 9.660031 9.663011 10.631947 0.000000 3.728385 4.942741 2.593015 1.019644 6.990449 5.926780 4.569963 7.672297 7.675367 3.983520 8.862180 8.864812 2.049541 9.406951 6.451473 7.443513 7.449142 9.504066 9.508426 10.394291 1.763655 0.000000 1.7734093 0.3042499 0.2864156 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= 159 159 159 160 160 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5460 NPrTT= 27812 LenC2= 4917 LenP2D= 16560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.16D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 159 159 159 159 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -967.484688446919 -966.783373606821 0.701314840098 -967.475203223744 -0.691829616923 -967.766250781744 -0.291047558000 -967.778657265015 -0.012406483271 -967.801393442674 -0.022736177660 -967.803395045806 -0.002001603131 -967.803682405457 -0.000287359652 -967.803720610084 -0.000038204627 -967.803727066362 -0.000006456278 -967.803729530871 -0.000002464509 -967.803894641670 -0.000165110798 -967.803894668898 -0.000000027228 -967.803894758486 -0.000000089588 -967.803894944525 -0.000000186039 -967.803894980546 -0.000000036021 -967.803894980976 -0.000000000430 -967.803894981171 -0.000000000194 -967.803894981187 -0.000000000017 -967.803894981201 -0.000000000014 -967.803894981 20 9.647751952239e+02 -4.070700522288e+03 1.239925476940e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 402653184 MDV= 311014720 LenX= 311014720 LenY= 310987383 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.31062179e+00 1.34300917e+00 8.23683173e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.025832924 0.041103298 0.000011234 -0.062033537 -0.053405048 -0.000012909 0.010615138 -0.010317839 -0.000001774 -0.002381581 -0.005751545 -0.000009166 0.006886298 0.000300026 0.000001335 -0.025896832 0.015566675 0.000005768 0.011616881 -0.017517779 -0.000011927 0.000364797 0.001173185 -0.005191915 0.000363860 0.001179083 0.005189367 0.060608500 0.041493721 0.000015194 -0.004587467 -0.001970391 -0.008817294 -0.004592755 -0.001969406 0.008814758 -0.012409793 -0.008594328 0.000000604 -0.009515662 -0.004367500 -0.000000633 0.005246781 0.001111289 0.000002166 0.002689504 0.001230811 -0.003701930 0.002688319 0.001231598 0.003703661 -0.002163518 -0.001092428 -0.003985847 -0.002164937 -0.001091695 0.003985343 -0.004565165 -0.002025107 -0.000000772 0.003899470 0.010811319 0.000004057 -0.000501226 -0.007097939 0.000000679 0.062033537 0.016066626 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -967.816383215545 -967.816469167978 -0.000085952433 -967.816463331282 0.000005836696 -967.816470480318 -0.000007149037 -967.816470505510 -0.000000025191 -967.816470594828 -0.000000089318 -967.816470599944 -0.000000005116 -967.816470600042 -0.000000000098 -967.816470600086 -0.000000000044 -967.816470600070 0.000000000015 -967.816470600 10 9.639940217892e+02 -4.041642728514e+03 1.225898077717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 402653184 MDV= 311014720 LenX= 311014720 LenY= 310987383 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.123416 -18.750763 -14.062224 -14.007329 -10.030299 -10.012573 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0.606608 0.612149 0.623042 0.635150 0.646934 0.670136 0.692494 0.728201 0.732663 0.753852 0.760680 0.800127 0.800616 0.830804 0.880276 0.890235 0.919614 0.922331 0.927345 0.965863 0.969151 0.995414 1.032356 1.036364 1.067337 1.072920 1.116503 1.157988 1.244914 1.310974 1.312720 1.321494 1.430750 1.497644 1.726988 5.085404 5.097989 5.193979 7.431311 22.278260 22.401260 22.429207 22.524185 22.554534 22.555467 22.646980 22.670683 22.692915 22.777818 31.418473 31.520601 41.558606 191.693510 121.095916 29.116694 22.045975 22.045082 15.957324 15.956380 15.954851 15.954641 15.955231 15.953921 15.956146 15.956005 15.956114 15.956338 18.392251 17.454194 17.458632 17.472406 2.479922 2.048578 2.044021 1.541907 1.823487 1.874336 1.609272 1.868419 1.771480 1.637644 1.659048 1.451777 1.459645 1.742607 1.159424 1.393616 1.401495 1.247220 1.348528 1.521861 2.079996 1.186254 1.716898 1.517017 1.965754 1.013215 1.363640 1.498213 1.534093 1.999744 1.806096 1.571612 1.154090 1.855544 2.012457 1.851146 1.862120 1.579314 1.595108 1.715475 2.195209 2.180529 1.810025 1.462745 1.457170 1.366721 1.623474 1.163650 1.149928 1.193676 1.321594 2.021226 1.687027 1.434882 0.828251 1.186077 1.316536 1.322738 1.514211 1.189004 1.258340 1.274282 1.251045 2.023920 1.298470 1.343419 1.625462 1.999967 1.310121 2.060855 2.193572 1.738766 1.398011 1.752524 1.855565 2.028845 1.503505 2.178444 1.955032 2.908318 2.040499 2.894964 2.178039 2.227995 2.859700 1.896363 1.973419 2.061532 1.980601 1.861587 2.896264 2.499008 2.153610 2.029242 2.162135 3.060481 2.221103 2.583260 1.896176 2.365238 2.915895 2.620581 2.241311 2.533121 2.653025 2.614620 2.691138 2.863944 3.222869 2.944146 2.971762 2.894091 2.980106 2.896917 2.850396 2.963791 3.066703 2.961985 2.583938 2.664555 2.526797 2.665826 2.663142 3.532640 2.793589 3.903992 2.994849 5.151108 13.839406 13.891628 13.870998 29.792028 57.409307 57.400372 57.408616 57.388877 57.406471 57.406937 57.395557 57.395080 57.396763 57.381832 80.072145 80.070625 105.843022 495.281678 9.639940217892D+02 PT762.400S 2018-02-27T10:41:24.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O N N C C C C C C C C C C H H H H H H H H 0.203346 -0.130712 -0.018280 -0.539305 0.358116 -0.281136 -0.186349 -0.381641 -0.381653 0.055024 -0.213422 -0.213425 -0.138595 -0.242326 0.251824 0.242626 0.242622 0.229350 0.229350 0.230810 0.335726 0.348052 0.00000 -10.01257 -9.96072 -9.93690 -9.92181 -9.90429 -9.90427 -9.90346 -9.90340 -9.90264 -7.72481 -5.74689 -5.74365 -5.73458 -0.95945 -0.91587 -0.84648 -0.78138 -0.75489 -0.70375 -0.67147 -0.65901 -0.61828 -0.55766 -0.54636 -0.54297 -0.52581 -0.49126 -0.47323 -0.43556 -0.41441 -0.40801 -0.39904 -0.39848 -0.38195 -0.37050 -0.36908 -0.34474 -0.33788 -0.31679 -0.30359 -0.30217 -0.28768 -0.24293 -0.24120 -0.22786 -0.22232 -0.21578 -0.20432 -0.10206 -0.04977 -0.03768 -0.03237 -0.02923 0.01077 0.04041 0.04868 0.09302 0.09674 0.10733 0.12495 0.13511 0.14597 0.14884 0.15887 0.16830 0.18387 0.19438 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74107 1.22730 0.97846 1.00688 1.08856 0.85598 1.79073 1.79442 1.80978 0.21168 0.21121 0.20932 0.60450 0.65122 0.84166 0.35423 0.51909 0.92819 1.13256 0.85909 0.98174 0.86074 1.18155 1.19192 0.98701 0.30537 0.32323 0.35428 1.15973 0.83035 0.88556 0.72197 0.93484 1.06888 0.93761 -0.03049 0.18060 0.31418 1.15906 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0.16699 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O N N C C C C C C C C C C H H H H H H H H 0.175721 -0.177486 -0.003235 -0.546125 0.352831 -0.261288 -0.148598 -0.369019 -0.369160 0.040923 -0.210377 -0.210390 -0.113546 -0.239279 0.240410 0.236000 0.235981 0.225426 0.225421 0.227321 0.338177 0.350292 0.00000 1.40832059e+00 1.32364897e+00 6.80598734e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5796 3.3644 0.0017 4.9125 -49.5075 -95.4378 -84.3020 5.0137 -0.0095 0.0048 26.9083 -19.0221 -7.8863 5.0137 -0.0095 0.0048 124.4192 -16.8474 -0.0270 -18.0440 -29.7476 -0.0421 -42.1251 -15.0921 0.0158 -0.0224 -2714.1937 -605.9448 -319.5102 -5.1249 -0.4145 -98.3387 -0.3348 -0.0037 -0.2906 -796.5616 -746.1895 -165.9452 0.0298 0.0180 -31.0712 0 -967.8164706 5.423E-9 1.818E-4 20.005677,-14.1424364,-5.8632406,3.7275808,-0.0070374,0.0035911 C01 [X(C10H8N2O1S1)] 1.4083206 1.323649 0.0006806 @ 0.000055691 -0.000318672 -0.000002961 0.000315875 0.000282173 0.000085292 0.000325600 -0.000242522 0.000062692 -0.000185159 -0.000190691 -0.000000145 -0.000172367 -0.000173590 -0.000001725 0.000276900 0.000480395 0.000005831 0.000205879 0.000060523 0.000064312 0.000058894 0.000004616 -0.000004077 0.000057571 0.000015697 0.000002734 -0.000609795 -0.000532983 -0.000224807 -0.000036621 -0.000039108 -0.000073167 -0.000040188 -0.000041780 0.000072568 -0.000266273 0.000624478 0.000011945 -0.000053217 0.000030986 0.000001307 -0.000066309 -0.000046141 0.000000680 0.000008275 0.000024229 -0.000028426 0.000007842 0.000025357 0.000029971 -0.000019822 -0.000013275 -0.000016861 -0.000020204 -0.000013286 0.000017100 -0.000032486 -0.000029242 0.000000124 0.000122006 0.000067667 -0.000004905 0.000067905 0.000025167 0.000002517 196.18479999999994 AuxInfo=1/0/N:14,11,12,8,9,6,5,7,10,13,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:22SO1N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s2s3s7;s8;s9;s1s3s4;s11s12;s6;s8;s9;s11;s12;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000268513 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H8N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.18479999999994 0 1 AuxInfo=1/0/N:14,11,12,8,9,6,5,7,10,13,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:22SO1N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s2s3s7;s8;s9;s1s3s4;s11s12;s6;s8;s9;s11;s12;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2396.inp" -scrdir="/scratch/" chk=000268513-Freq.chk nprocshared=4 mem=3GB #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 000268513 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000612 0.000179 0.006384 0.002213 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.492056e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 883.9342174053 164 380 164 53 53 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.18479999999994 AuxInfo=1/0/N:14,11,12,8,9,6,5,7,10,13,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:22SO1N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s2s3s7;s8;s9;s1s3s4;s11s12;s6;s8;s9;s11;s12;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.986326 0.000000 2.746162 2.371006 0.000000 2.780622 4.711066 2.368351 0.000000 4.258469 2.992168 4.560415 6.377679 0.000000 2.823525 3.035523 3.762019 5.190740 1.496184 0.000000 1.846651 2.450485 2.456317 3.865921 2.549785 1.361511 0.000000 5.114464 3.482841 5.227044 7.112847 1.418263 2.528620 3.448638 0.000000 5.115274 3.486671 5.230080 7.115409 1.418263 2.528577 3.449935 2.446744 0.000000 2.776249 1.254591 1.422871 3.594069 3.170599 2.590794 1.530200 3.863917 3.866452 0.000000 6.480391 4.288852 6.337878 8.374051 2.455269 3.825193 4.748350 1.412216 2.823643 4.954140 0.000000 6.481027 4.291923 6.340354 8.376207 2.455272 3.825169 4.749282 2.823643 1.412221 4.956090 2.443491 0.000000 1.873321 3.474965 1.315697 1.360790 5.024032 3.886602 2.538581 5.778461 5.780838 2.288992 7.031974 7.033906 0.000000 7.070621 4.645785 6.831915 8.944242 2.840760 4.335771 5.285397 2.450486 2.450487 5.423573 1.413595 1.413592 7.587433 0.000000 2.932891 4.124536 4.563667 5.605232 2.208418 1.100593 2.115449 3.105011 3.103635 3.558026 4.369761 4.368802 4.411350 4.885542 0.000000 4.927965 3.730287 5.151765 6.871503 2.178655 2.737323 3.467913 1.095588 3.439354 3.927793 2.178366 3.919184 5.601845 3.442826 3.208680 0.000000 4.929470 3.736643 5.157246 6.876224 2.178666 2.737266 3.470216 3.439362 1.095591 3.932231 3.919188 2.178366 5.606208 3.442826 3.206326 4.344088 0.000000 7.236621 5.005066 7.024928 9.048560 3.444989 4.700685 5.560854 2.173986 3.919370 5.700563 1.095751 3.438280 7.737895 2.179828 5.200289 2.503347 5.014894 0.000000 7.237632 5.009741 7.028895 9.052105 3.444993 4.700651 5.562269 3.919371 2.173992 5.703572 3.438282 1.095752 7.741016 2.179826 5.198857 5.014892 2.503345 4.346692 0.000000 8.160013 5.544104 7.805997 9.972219 3.936390 5.431347 6.364324 3.443537 3.443539 6.416365 2.181002 2.181000 8.621051 1.095640 5.959650 4.348180 4.348180 2.513919 2.513918 0.000000 2.881286 5.556423 3.283542 1.017358 6.894811 5.583365 4.345034 7.660186 7.662319 4.372330 8.979231 8.981035 2.085646 9.576813 5.813499 7.374315 7.378260 9.660031 9.663011 10.631946 0.000000 3.728385 4.942740 2.593015 1.019644 6.990449 5.926780 4.569963 7.672297 7.675367 3.983520 8.862180 8.864811 2.049541 9.406951 6.451474 7.443513 7.449142 9.504066 9.508426 10.394290 1.763655 0.000000 C10H8N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.18479999999994 AuxInfo=1/0/N:14,11,12,8,9,6,5,7,10,13,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:22SO1N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s2s3s7;s8;s9;s1s3s4;s11s12;s6;s8;s9;s11;s12;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.7734098 0.3042499 0.2864156 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= 5460 NPrTT= 27812 LenC2= 4917 LenP2D= 16560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.16D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 159 159 159 159 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -967.502229774179 -966.645366418002 0.856863356177 -967.457526234628 -0.812159816626 -967.779019699734 -0.321493465106 -967.785097888182 -0.006078188449 -967.813500837306 -0.028402949123 -967.816003224749 -0.002502387443 -967.816374967486 -0.000371742737 -967.816426852975 -0.000051885488 -967.816432294639 -0.000005441664 -967.816434430107 -0.000002135468 -967.816461237828 -0.000026807722 -967.816460841839 0.000000395989 -967.816461428198 -0.000000586359 -967.816461511742 -0.000000083544 -967.816461582716 -0.000000070974 -967.816461584997 -0.000000002281 -967.816461585233 -0.000000000237 -967.816461585244 -0.000000000010 -967.816461585255 -0.000000000012 -967.816461585 20 9.639941231700e+02 -4.041643007163e+03 1.225898205002e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884713. IVT= 101518 IEndB= 101518 NGot= 402653184 MDV= 311014452 LenX= 311014452 LenY= 310987115 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= 13530 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93789920. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.53D-15 1.45D-09 XBig12= 5.24D+02 1.50D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.53D-15 1.45D-09 XBig12= 1.47D+02 2.25D+00. 66 vectors produced by pass 2 Test12= 8.53D-15 1.45D-09 XBig12= 7.66D-01 1.30D-01. 66 vectors produced by pass 3 Test12= 8.53D-15 1.45D-09 XBig12= 8.81D-04 3.75D-03. 58 vectors produced by pass 4 Test12= 8.53D-15 1.45D-09 XBig12= 3.50D-07 5.46D-05. 14 vectors produced by pass 5 Test12= 8.53D-15 1.45D-09 XBig12= 2.80D-11 6.40D-07. 2 vectors produced by pass 6 Test12= 8.53D-15 1.45D-09 XBig12= 3.71D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 338 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.677 -12.083 110.060 0.059 0.044 96.365 428.568 -51.758 260.656 0.190 0.054 188.657 (Enter /mnt/data/applications/G09/g09/l716.exe) PT829.200S 2018-02-27T10:45:05.000+01:00 -88.12342 -18.75076 -14.06223 -14.00733 -10.03030 -10.01257 -9.96072 -9.93690 -9.92181 -9.90429 -9.90426 -9.90346 -9.90340 -9.90263 -7.72482 -5.74690 -5.74365 -5.73459 -0.95945 -0.91587 -0.84648 -0.78138 -0.75489 -0.70375 -0.67146 -0.65901 -0.61828 -0.55766 -0.54636 -0.54297 -0.52581 -0.49126 -0.47323 -0.43556 -0.41441 -0.40801 -0.39904 -0.39848 -0.38195 -0.37050 -0.36908 -0.34474 -0.33788 -0.31678 -0.30359 -0.30217 -0.28769 -0.24293 -0.24120 -0.22786 -0.22232 -0.21578 -0.20432 -0.10206 -0.04977 -0.03768 -0.03236 -0.02923 0.01077 0.04041 0.04868 0.09302 0.09674 0.10734 0.12495 0.13512 0.14597 0.14885 0.15888 0.16830 0.18386 0.19438 0.21249 0.21343 0.21584 0.23474 0.24767 0.24908 0.27120 0.29863 0.29956 0.30386 0.30607 0.32188 0.32704 0.34347 0.35196 0.36038 0.36333 0.37247 0.37899 0.38046 0.38992 0.41070 0.41552 0.42008 0.42819 0.43390 0.44129 0.44267 0.46178 0.47013 0.48227 0.49172 0.50187 0.50975 0.51932 0.52841 0.54891 0.56431 0.57648 0.60662 0.61215 0.62304 0.63515 0.64694 0.67022 0.69250 0.72821 0.73266 0.75381 0.76069 0.80013 0.80063 0.83081 0.88028 0.89023 0.91962 0.92233 0.92735 0.96586 0.96914 0.99544 1.03234 1.03640 1.06733 1.07292 1.11650 1.15800 1.24492 1.31098 1.31270 1.32148 1.43072 1.49765 1.72701 5.08541 5.09798 5.19398 7.43132 22.27826 22.40126 22.42921 22.52419 22.55454 22.55547 22.64698 22.67069 22.69292 22.77782 31.41847 31.52060 41.55861 191.69351 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O N N C C C C C C C C C C H H H H H H H H 0.175740 -0.177521 -0.003245 -0.546101 0.352980 -0.261294 -0.148692 -0.369069 -0.369215 0.041006 -0.210375 -0.210389 -0.113559 -0.239325 0.240406 0.236014 0.235997 0.225426 0.225422 0.227331 0.338176 0.350290 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O N N C C C C C C C C C C 0.175740 -0.177521 -0.003245 0.142364 0.352980 -0.020888 -0.148692 -0.133055 -0.133219 0.041006 0.015051 0.015033 -0.113559 -0.011994 0.00000 1.47531582e+00 -1.24858692e+00 3.11288459e-03 2.28676670e+02 -1.20830042e+01 1.10059632e+02 5.85592036e-02 4.39914593e-02 9.63647975e+01 -57.2968 -0.0022 -0.0021 -0.0018 3.0392 3.7603 6.7119 42.3310 62.1888 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -57.2922 42.2692 62.1805 93.1662 173.0970 186.4713 235.0756 317.6163 328.8142 377.8163 400.4747 411.7653 439.7133 447.6517 510.7023 524.3515 552.9584 571.5021 604.7431 614.1451 616.2679 693.8939 706.1281 745.9427 764.1834 802.6592 840.7700 854.4296 901.9080 940.9095 972.5511 986.8137 993.6692 1025.6326 1028.7941 1079.4022 1168.2574 1172.7849 1187.9379 1219.5970 1285.5415 1301.5141 1308.8174 1368.9103 1428.1579 1476.3009 1568.3123 1584.2110 1601.5639 1608.9008 1633.3487 1671.9926 3079.0476 3124.4217 3131.0000 3142.9847 3152.3983 3166.5861 3531.9659 3682.8987 4.0318 6.3821 6.1281 6.7182 7.1846 5.9600 6.2086 4.3097 5.2734 3.0022 2.7102 5.9777 1.2162 7.8436 6.2619 1.4370 4.8333 6.9322 8.3088 6.2847 3.0913 3.5832 1.8336 10.9074 2.2437 5.7726 1.4259 1.3576 1.7793 2.7613 1.3860 5.6693 1.3455 2.7741 2.4104 1.5991 3.4304 1.0515 1.1229 2.6543 3.6291 1.4528 1.3707 6.4794 2.2383 2.3081 4.3602 5.9964 1.9618 4.0319 5.7421 6.5762 1.0886 1.0843 1.0876 1.0926 1.0970 1.1019 1.0452 1.1049 0.0078 0.0067 0.0140 0.0344 0.1268 0.1221 0.2021 0.2562 0.3359 0.2525 0.2561 0.5971 0.1385 0.9261 0.9623 0.2328 0.8707 1.3340 1.7903 1.3966 0.6917 1.0165 0.5387 3.5759 0.7720 2.1912 0.5939 0.5839 0.8528 1.4403 0.7724 3.2527 0.7828 1.7193 1.5031 1.0977 2.7585 0.8521 0.9336 2.3261 3.5336 1.4499 1.3834 7.1537 2.6898 2.9638 6.3186 8.8668 2.9648 6.1493 9.0257 10.8317 6.0807 6.2363 6.2819 6.3589 6.4233 6.5098 7.6820 8.8296 0.6163 6.0428 3.3098 0.7341 5.2966 2.9967 2.2501 1.5365 0.6124 2.9827 0.8380 7.6251 30.0183 8.1963 30.0297 213.2312 11.4797 14.0275 3.0097 0.2231 68.8523 4.4673 71.9537 10.8301 27.6758 16.9746 9.6261 10.8420 3.3958 7.9234 0.3205 6.0206 0.9855 53.2263 107.5046 10.4901 155.6456 0.0356 0.2354 0.4006 173.9243 24.2362 0.0935 0.0037 6.6399 10.1810 484.1286 1.5881 137.2852 108.8525 98.5509 174.3069 11.4888 1.2560 0.3518 18.2158 40.7256 23.8170 156.6021 49.0969 16 8 7 7 6 6 6 6 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