Gaussian 09 GINC-KIMIK2072 CBGUSER 000277943 EM64L-G09RevD.01 25-Mar-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 134.0691 0 1 AuxInfo=1/0/N:9,10,5,6,7,8,4,1,2,3/E:(9,10)/CRV:9.1,10.1/rA:23OO1O1NCCCCCCHHHHHHHHHHHHH/rB:;;s2s3;;s5;s4s5;s1s6;s7;s8;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9710.inp" -scrdir="/scratch/" chk=000277943.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 000277943 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 8 23 4 4 7 6 7 11 12 8 13 14 9 15 10 16 17 18 19 20 21 22 1.435 0.9767 1.2207 1.2155 1.5376 1.5308 1.5359 1.1154 1.1091 1.5401 1.1096 1.1067 1.5213 1.1234 1.5252 1.1156 1.0982 1.0975 1.1024 1.0957 1.0953 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 2 2 3 6 6 6 7 7 11 5 5 5 8 8 13 4 4 4 5 5 9 1 1 1 6 6 10 7 7 7 17 17 18 8 8 8 20 20 21 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 23 3 7 7 7 11 12 11 12 12 8 13 14 13 14 14 5 9 15 9 15 15 6 10 16 10 16 16 17 18 19 18 19 19 20 21 22 21 22 22 111.5288 125.166 116.0044 118.8224 112.5238 109.6309 109.9841 110.6751 109.0116 104.7247 110.6745 110.6748 110.7042 109.951 109.6548 105.0377 107.9636 109.0499 106.6066 112.5871 110.0688 110.3517 110.0366 110.1914 101.3818 111.8208 111.4726 111.4685 112.143 111.249 111.7778 107.228 106.8408 107.3171 112.5828 111.8454 110.4142 107.3478 106.9518 107.4282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 2 2 2 3 3 3 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 5 5 5 13 13 13 14 14 14 4 4 4 5 5 5 15 15 15 1 1 1 6 6 6 16 16 16 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 10 16 5 9 15 5 9 15 8 13 14 8 13 14 8 13 14 4 9 15 4 9 15 4 9 15 1 10 16 1 10 16 1 10 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 -64.7957 58.9618 177.1135 97.3286 -140.0479 -20.9089 -81.7393 40.8841 160.0231 169.2935 47.1386 -68.907 45.6701 -76.4848 167.4696 -68.9666 168.8785 52.8329 -70.7047 168.8647 45.2916 52.3361 -68.0945 168.3324 167.0047 46.5741 -76.999 -55.7088 -178.5131 55.9564 66.8688 -55.9355 178.5339 -178.1231 59.0727 -66.4579 62.7221 -177.1903 -57.2382 -177.4741 -57.3866 62.5655 -54.0584 66.0291 -174.0188 -69.989 169.0371 49.4656 52.7272 -68.2468 172.1817 178.26 57.286 -62.2855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 138 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 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 18777 LenC2= 3560 LenP2D= 12477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.73D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00208 0.00312 0.00328 0.00428 0.00471 0.01023 0.03352 0.03630 0.03769 0.04096 0.04460 0.04710 0.04793 0.04941 0.05522 0.05571 0.05610 0.05669 0.05833 0.06152 0.07713 0.08232 0.08581 0.12220 0.12425 0.15484 0.15616 0.15956 0.16001 0.16008 0.16035 0.16229 0.16343 0.17245 0.17741 0.20045 0.21267 0.22938 0.24195 0.24919 0.26479 0.28882 0.29307 0.30075 0.30140 0.31184 0.31590 0.32007 0.32449 0.32695 0.32954 0.33255 0.33588 0.33773 0.33858 0.33966 0.34145 0.34205 0.40541 0.52118 0.70645 0.94585 RFO step: Lambda=-6.01517924D-08. 1 2 3 0.00138986 0.00000207 0.00000000 0.00000192 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.79895 1.87540 2.43337 2.43073 2.91948 2.91558 2.91871 2.08856 2.09384 2.92191 2.09751 2.09510 2.90632 2.08610 2.90679 2.08985 2.08580 2.08631 2.08407 2.09332 2.08952 2.08532 1.89122 2.17606 2.05435 2.05263 1.99445 1.91202 1.91260 1.90935 1.86425 1.86650 1.95626 1.92703 1.92267 1.89362 1.90208 1.85931 1.89240 1.89672 1.80455 1.97424 1.93978 1.94707 1.93211 1.93815 1.79219 1.96478 1.91141 1.91746 1.94722 1.90404 1.92708 1.88860 1.89887 1.89702 1.93679 1.93995 1.92340 1.87894 1.89103 1.89211 -1.16323 1.03259 3.08114 1.99708 -2.13367 -0.06314 -1.12695 1.02549 3.09602 3.10446 0.99115 -1.05767 0.95516 -1.15815 3.07621 -1.08752 3.08235 1.03353 -1.04143 3.13675 0.93065 1.10932 -0.99569 3.08139 3.12365 1.01865 -1.18745 -1.01210 3.09027 0.95174 1.12038 -1.06044 3.08421 3.13826 0.95744 -1.18109 1.03361 3.11923 -1.08030 3.13615 -1.06141 1.02225 -0.94481 1.14082 -3.05871 -1.17600 3.01678 0.91869 1.00152 -1.08890 3.09620 3.13664 1.04623 -1.05186 0.00005 0.00000 0.00011 0.00008 0.00003 0.00003 0.00001 0.00000 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00006 -0.00002 -0.00004 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 0.00014 0.00022 0.00034 0.00008 -0.00004 0.00003 -0.00002 0.00005 -0.00004 -0.00004 0.00007 -0.00002 0.00009 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00013 0.00008 -0.00001 -0.00008 0.00014 -0.00007 -0.00008 -0.00004 -0.00004 0.00008 -0.00006 0.00013 -0.00003 -0.00008 0.00005 -0.00001 0.00003 -0.00024 -0.00017 0.00010 0.00018 0.00006 -0.00002 0.00001 -0.00005 0.00003 -0.00001 0.00003 -0.00006 0.00005 -0.00015 0.00005 0.00012 -0.00001 -0.00002 -0.00010 -0.00002 0.00004 0.00004 0.00007 0.00092 0.00095 0.00097 0.00240 0.00240 0.00227 0.00258 0.00258 0.00245 -0.00071 -0.00066 -0.00071 -0.00071 -0.00066 -0.00070 -0.00072 -0.00066 -0.00071 0.00025 0.00047 0.00016 0.00023 0.00045 0.00014 0.00028 0.00050 0.00019 -0.00014 -0.00015 -0.00021 -0.00007 -0.00008 -0.00014 -0.00010 -0.00011 -0.00017 0.00016 0.00022 0.00016 0.00010 0.00016 0.00009 0.00048 0.00053 0.00047 -0.00032 -0.00028 -0.00029 -0.00032 -0.00029 -0.00029 -0.00029 -0.00025 -0.00026 0.00003 -0.00004 -0.00003 -0.00006 0.00003 0.00002 -0.00010 -0.00005 0.00003 0.00011 0.00003 0.00002 0.00002 0.00000 -0.00004 0.00000 0.00002 0.00000 0.00003 -0.00002 0.00001 0.00001 0.00014 0.00013 -0.00004 -0.00009 0.00002 -0.00008 0.00005 -0.00006 0.00008 0.00000 0.00005 -0.00006 0.00003 -0.00006 0.00009 -0.00006 0.00014 -0.00010 0.00006 -0.00005 0.00003 -0.00007 0.00005 0.00000 0.00003 0.00002 -0.00002 -0.00008 0.00009 0.00006 0.00009 -0.00008 -0.00008 -0.00010 0.00000 0.00010 -0.00001 0.00001 -0.00005 -0.00005 0.00105 0.00112 0.00104 0.00105 0.00102 0.00093 0.00069 0.00066 0.00057 -0.00051 -0.00042 -0.00034 -0.00038 -0.00029 -0.00021 -0.00037 -0.00028 -0.00019 0.00051 0.00057 0.00068 0.00037 0.00042 0.00053 0.00039 0.00044 0.00055 -0.00050 -0.00056 -0.00046 -0.00059 -0.00065 -0.00055 -0.00065 -0.00070 -0.00060 -0.00035 -0.00035 -0.00037 -0.00027 -0.00027 -0.00030 -0.00033 -0.00032 -0.00035 -0.00009 -0.00017 -0.00017 0.00000 -0.00008 -0.00008 -0.00007 -0.00015 -0.00015 0.00006 0.00000 0.00010 0.00017 0.00037 0.00011 -0.00014 -0.00002 0.00001 0.00016 -0.00001 -0.00002 0.00009 -0.00002 0.00006 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00002 -0.00001 0.00027 0.00022 -0.00005 -0.00016 0.00016 -0.00015 -0.00003 -0.00010 0.00005 0.00008 -0.00001 0.00006 0.00001 -0.00014 0.00014 -0.00007 0.00016 -0.00034 -0.00011 0.00006 0.00021 -0.00001 0.00003 0.00001 -0.00002 0.00005 -0.00003 -0.00005 0.00003 0.00011 -0.00005 -0.00003 0.00004 -0.00011 -0.00002 -0.00001 -0.00003 0.00005 -0.00001 0.00002 0.00198 0.00207 0.00200 0.00346 0.00342 0.00320 0.00328 0.00324 0.00302 -0.00123 -0.00109 -0.00105 -0.00109 -0.00095 -0.00091 -0.00108 -0.00094 -0.00090 0.00076 0.00104 0.00083 0.00060 0.00087 0.00067 0.00067 0.00094 0.00074 -0.00064 -0.00071 -0.00066 -0.00066 -0.00073 -0.00068 -0.00074 -0.00081 -0.00076 -0.00018 -0.00012 -0.00022 -0.00017 -0.00011 -0.00021 0.00015 0.00021 0.00012 -0.00041 -0.00045 -0.00046 -0.00032 -0.00037 -0.00037 -0.00036 -0.00040 -0.00041 2.79901 1.87540 2.43347 2.43089 2.91985 2.91569 2.91856 2.08854 2.09385 2.92207 2.09750 2.09508 2.90641 2.08608 2.90684 2.08985 2.08579 2.08631 2.08409 2.09329 2.08953 2.08531 1.89149 2.17628 2.05429 2.05247 1.99462 1.91187 1.91257 1.90925 1.86429 1.86658 1.95625 1.92710 1.92268 1.89348 1.90222 1.85924 1.89256 1.89638 1.80443 1.97430 1.93999 1.94706 1.93214 1.93816 1.79217 1.96483 1.91139 1.91741 1.94725 1.90415 1.92703 1.88857 1.89890 1.89691 1.93677 1.93994 1.92337 1.87900 1.89102 1.89213 -1.16126 1.03466 3.08314 2.00053 -2.13025 -0.05994 -1.12367 1.02873 3.09904 3.10324 0.99007 -1.05872 0.95407 -1.15910 3.07530 -1.08860 3.08141 1.03263 -1.04067 3.13779 0.93148 1.10991 -0.99481 3.08206 3.12432 1.01960 -1.18672 -1.01274 3.08956 0.95107 1.11972 -1.06118 3.08353 3.13752 0.95663 -1.18185 1.03342 3.11911 -1.08051 3.13598 -1.06152 1.02204 -0.94466 1.14103 -3.05859 -1.17640 3.01632 0.91823 1.00120 -1.08927 3.09583 3.13628 1.04582 -1.05227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000018 0.008672 0.001390 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.358209e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 8 23 4 4 7 6 7 11 12 8 13 14 9 15 10 16 17 18 19 20 21 22 1.4811 0.9924 1.2877 1.2863 1.5449 1.5429 1.5445 1.1052 1.108 1.5462 1.11 1.1087 1.538 1.1039 1.5382 1.1059 1.1038 1.104 1.1028 1.1077 1.1057 1.1035 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 8 2 2 3 6 6 6 7 7 11 5 5 5 8 8 13 4 4 4 5 5 9 1 1 1 6 6 10 7 7 7 17 17 18 8 8 8 20 20 21 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 23 3 7 7 7 11 12 11 12 12 8 13 14 13 14 14 5 9 15 9 15 15 6 10 16 10 16 16 17 18 19 18 19 19 20 21 22 21 22 22 108.3586 124.6791 117.7054 117.607 114.2739 109.5509 109.584 109.3978 106.8134 106.9424 112.0855 110.411 110.161 108.4965 108.9811 106.5306 108.4263 108.6738 103.393 113.1156 111.1412 111.5589 110.7015 111.0478 102.685 112.5734 109.5158 109.8626 111.5673 109.0932 110.4137 108.2087 108.797 108.6912 110.9698 111.1511 110.2025 107.6556 108.3483 108.4099 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 23 23 23 2 2 2 3 3 3 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 5 5 5 13 13 13 14 14 14 4 4 4 5 5 5 15 15 15 1 1 1 6 6 6 16 16 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 6 10 16 5 9 15 5 9 15 8 13 14 8 13 14 8 13 14 4 9 15 4 9 15 4 9 15 1 10 16 1 10 16 1 10 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 -66.6482 59.1633 176.5362 114.424 -122.2503 -3.6177 -64.5695 58.7563 177.3889 177.8727 56.7888 -60.6002 54.7268 -66.3571 176.2539 -62.3102 176.6058 59.2168 -59.6696 179.7227 53.322 63.5591 -57.0485 176.5508 178.9722 58.3646 -68.0361 -57.9888 177.0594 54.5305 64.193 -60.7588 176.7122 179.8092 54.8574 -67.6715 59.2213 178.7187 -61.8964 179.6882 -60.8144 58.5705 -54.1335 65.364 -175.2512 -67.3796 172.8485 52.6371 57.3826 -62.3893 177.3993 179.7163 59.9443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 134.0691 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6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13228 0.85955 0.94291 0.89295 1.34262 1.13333 0.99067 0.53406 0.35962 0.24286 1.13261 0.85894 0.98170 0.91078 1.04966 0.98429 1.31435 0.35554 0.19570 0.41502 1.13260 0.85892 0.98269 0.90631 1.03208 1.34190 0.97519 0.33562 0.41950 0.20093 1.15958 0.83062 0.91345 0.52837 0.96506 1.00239 0.99462 0.27709 0.09778 0.09924 1.17425 0.81421 0.72214 0.63010 0.83723 0.89277 0.94463 0.01909 0.12695 0.22800 1.17427 0.81418 0.72357 0.62305 0.86608 0.89405 0.91394 0.05300 0.14114 0.23952 1.17442 0.81399 0.74292 0.56827 0.90683 0.83023 0.83771 0.03244 0.03796 0.10417 1.17444 0.81414 0.74532 0.51300 0.89780 0.93822 0.71019 0.04427 0.18646 0.01721 1.17418 0.81433 0.72390 0.70172 0.90119 0.88914 0.94611 0.18349 0.16587 0.22705 1.17421 0.81429 0.72736 0.68115 0.90608 0.89816 0.92696 0.18971 0.17463 0.24659 0.50218 0.23997 0.51017 0.27737 0.51087 0.25971 0.51271 0.27941 0.50525 0.26113 0.51507 0.27166 0.51204 0.25390 0.50987 0.26746 0.50599 0.24346 0.51378 0.27262 0.51278 0.26730 0.51040 0.24537 0.49422 0.17364 0.8254 1.2694 3.1211 3.4690 -62.2785 -64.4479 -63.2437 -8.8253 -2.0265 3.3615 1.0449 -1.1245 0.0796 -8.8253 -2.0265 3.3615 -34.5054 -5.6276 10.9190 -5.2494 -9.2617 20.6011 -1.0303 -8.7618 4.3827 9.4355 -1749.6104 -427.3781 -303.5759 18.3808 -53.5938 32.7951 -13.0169 -78.4814 -16.5174 -376.7701 -365.2813 -121.3576 13.4562 -17.0813 1.8728 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0691 AuxInfo=1/0/N:9,10,5,6,7,8,4,1,2,3/E:(9,10)/CRV:9.1,10.1/rA:23OO1O1NCCCCCCHHHHHHHHHHHHH/rB:;;s2s3;;s5;s4s5;s1s6;s7;s8;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.446878 0.000000 4.555953 2.279802 0.000000 4.667979 1.287684 1.286285 0.000000 2.980850 3.428522 2.987409 2.506146 0.000000 2.490715 3.510536 3.595535 3.026201 1.542860 0.000000 4.405173 2.427909 2.425507 1.544924 1.544514 2.593301 0.000000 1.481141 4.985147 4.723102 4.424131 2.562241 1.546206 3.959783 0.000000 5.344591 3.484812 2.938396 2.504720 2.572150 3.962366 1.537961 5.133670 0.000000 2.489244 5.678531 5.767194 5.408760 3.936759 2.565696 5.158529 1.538205 6.481356 0.000000 2.585231 3.888966 2.735835 2.762956 1.105219 2.177888 2.177366 2.763054 2.794726 4.220341 0.000000 3.372691 4.327855 3.984416 3.452568 1.108013 2.180396 2.145518 2.824993 2.765299 4.231632 1.778460 0.000000 2.761071 2.956042 3.105872 2.654872 2.192463 1.109955 2.835277 2.170641 4.272200 2.803371 2.566520 3.104228 0.000000 3.439578 3.608380 4.286641 3.432042 2.188309 1.108680 2.860082 2.176020 4.283650 2.763812 3.097963 2.516777 1.778045 0.000000 5.027083 2.401227 3.262237 2.096541 2.198644 2.819366 1.103915 4.277040 2.198107 5.282492 3.102346 2.547560 3.112999 2.640768 0.000000 2.033759 5.663248 5.379723 5.018716 2.762200 2.180883 4.230985 1.105902 5.218316 2.178313 3.024172 2.570976 3.086775 2.556688 4.496997 0.000000 6.340295 3.464886 3.254447 2.757486 3.534190 4.784424 2.198093 6.079090 1.103758 7.345304 3.810391 3.777821 4.960050 4.983580 2.528280 6.221332 0.000000 5.577496 4.378419 3.965592 3.466083 2.817486 4.253539 2.166799 5.270192 1.104026 6.659188 3.143840 2.554070 4.805022 4.458236 2.561511 5.121507 1.788495 0.000000 5.154979 3.935108 2.682111 2.761962 2.819700 4.266169 2.182839 5.256390 1.102842 6.674752 2.589987 3.118411 4.487580 4.826258 3.107773 5.383590 1.794155 1.793185 0.000000 2.822211 5.363741 5.517334 5.236337 4.264592 2.812111 5.307214 2.193798 6.706083 1.107738 4.481542 4.799042 2.594546 3.081553 5.451711 3.105050 7.487315 7.051855 6.860749 0.000000 3.449589 5.823284 6.283892 5.713178 4.261985 2.853368 5.342852 2.194566 6.712711 1.105725 4.784616 4.420779 3.213399 2.599399 5.239812 2.533874 7.514327 6.806680 7.072563 1.786810 0.000000 2.693391 6.720841 6.609146 6.369338 4.738190 3.518439 6.078726 2.180864 7.310076 1.103505 4.869269 4.921629 3.793614 3.790108 6.274270 2.520531 8.234503 7.424990 7.414568 1.792877 1.791938 0.000000 0.992417 5.193769 4.260191 4.508052 3.351777 2.715913 4.581785 2.025983 5.600248 2.658249 2.901534 3.989977 2.569049 3.703351 5.228416 2.868373 6.512494 6.007636 5.360430 2.579163 3.695826 2.934823 0.000000 2.0701969 0.6431049 0.6005192 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 18777 LenC2= 3549 LenP2D= 12396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.73D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -515.754097706687 -515.776344218266 -0.022246511579 -515.817677341588 -0.041333123323 -513.671923561178 2.145753780411 -516.080417246347 -2.408493685169 -516.104554861829 -0.024137615482 -516.115089522481 -0.010534660652 -516.121432900637 -0.006343378156 -516.123408205513 -0.001975304876 -516.123445945547 -0.000037740033 -516.123448858395 -0.000002912849 -516.123487520841 -0.000038662445 -516.123487306866 0.000000213974 -516.123487762012 -0.000000455145 -516.123487752393 0.000000009619 -516.123487767082 -0.000000014689 -516.123487774125 -0.000000007044 -516.123487774216 -0.000000000090 -516.123487774222 -0.000000000006 -516.123487774225 -0.000000000003 -516.123487774 20 5.144207040620e+02 -2.353889358931e+03 7.501737223896e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 402653184 MDV= 370573448 LenX= 370573448 LenY= 370557131 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.24721746e-01 4.99420061e-01 1.22793879e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002674332 0.017360997 -0.024128853 0.010697362 -0.090715576 0.029923260 -0.023312749 0.030838189 -0.087683528 0.010770096 0.046757750 0.056166339 0.002318464 0.004305245 -0.004594510 0.002548717 0.000643490 0.004399447 -0.002091023 0.011940376 0.015392557 0.001067020 -0.002576389 0.012241269 -0.008168981 0.006742139 -0.005018054 0.009474424 0.002512295 0.004124210 -0.002423391 -0.003123613 0.004103025 -0.002214458 -0.001998577 0.001894632 0.002422467 0.000780428 -0.002309218 -0.000056706 0.001381639 0.001529361 0.000971012 0.000575121 -0.012825303 -0.002309936 -0.007414217 0.004096911 -0.003806861 -0.002615443 0.001308144 0.003110247 0.001272980 0.004225627 0.002254008 -0.001035764 -0.001216418 -0.005111203 -0.005892818 -0.002963531 0.000151323 -0.000473585 0.007087984 0.003169101 0.002499980 -0.001382970 -0.002133266 -0.011764647 -0.004370381 0.090715576 0.019522207 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -516.140128909703 -516.140153089085 -0.000024179382 -516.140151101306 0.000001987779 -516.140153995370 -0.000002894064 -516.140154023164 -0.000000027793 -516.140154092778 -0.000000069614 -516.140154100747 -0.000000007969 -516.140154100935 -0.000000000189 -516.140154100939 -0.000000000004 -516.140154100934 0.000000000006 -516.140154101 10 5.137741443232e+02 -2.332124925251e+03 7.397908952590e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 402653184 MDV= 370573448 LenX= 370573448 LenY= 370557131 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= 8001 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 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 -18.804835 -18.804800 -18.759421 -14.203749 -9.970925 -9.958323 -9.915715 -9.911261 -9.909176 -9.894484 -1.110975 -0.957569 -0.926676 -0.778074 -0.717478 -0.665974 -0.639071 -0.591818 -0.546074 -0.522345 -0.478271 -0.471227 -0.446491 -0.433059 -0.429365 -0.406939 -0.388006 -0.382331 -0.368819 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10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13238 0.85947 0.94808 0.91197 1.34552 1.12054 0.96394 0.54379 0.37226 0.24219 1.13277 0.85883 0.99183 0.93089 1.02237 0.99283 1.26841 0.36036 0.24385 0.40646 1.13276 0.85882 0.99092 0.93252 1.04585 1.34337 0.89694 0.37137 0.45111 0.19179 1.15977 0.83052 0.91119 0.59970 0.94049 0.98424 0.95700 0.29852 0.12193 0.06632 1.17427 0.81422 0.72436 0.62826 0.83088 0.89010 0.94835 0.02368 0.12461 0.20834 1.17429 0.81420 0.72413 0.62502 0.86229 0.88568 0.91707 0.04233 0.13482 0.23403 1.17446 0.81397 0.74520 0.57077 0.89988 0.79590 0.86534 0.04005 0.02367 0.12876 1.17449 0.81412 0.74375 0.53279 0.88820 0.92540 0.71249 0.04387 0.17516 0.03959 1.17421 0.81433 0.72490 0.70637 0.89723 0.88131 0.94258 0.17829 0.15551 0.21666 1.17425 0.81432 0.72603 0.68928 0.90206 0.89274 0.91830 0.19045 0.17353 0.23280 0.50624 0.23814 0.51025 0.28668 0.51173 0.27077 0.51123 0.28765 0.51272 0.24594 0.51856 0.26851 0.50890 0.25637 0.50707 0.27299 0.50604 0.24681 0.50917 0.28429 0.50849 0.27631 0.50833 0.24852 0.48900 0.18148 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 23 O O O N C C C C C C H H H H H H H H H H H H H -0.440137 -0.208613 -0.215471 0.130322 -0.367064 -0.413845 -0.057998 -0.049868 -0.691393 -0.713751 0.255617 0.203072 0.217499 0.201122 0.241340 0.212928 0.234728 0.219948 0.247152 0.206538 0.215206 0.243148 0.329519 0.00000 3.75742894e-01 6.21306848e-01 1.12331306e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9550 1.5792 2.8552 3.3997 -62.7925 -65.3846 -62.4853 -11.7331 -0.7726 3.8579 0.7616 -1.8305 1.0688 -11.7331 -0.7726 3.8579 -32.5940 -4.2363 0.9954 -5.0923 -4.8454 13.3372 -0.1681 -6.0363 1.6795 9.0456 -1823.8738 -459.4014 -280.4873 -28.6903 -11.0073 1.6939 5.5178 -47.4202 -7.0906 -411.5579 -363.8840 -124.9462 23.7032 -0.9639 -9.0031 0 -516.1401541 1.965E-9 2.137E-5 0.5662656,-1.3609021,0.7946365,-8.7232865,-0.5744175,2.8682645 C01 [X(C6H13N1O3)] 0.3757429 0.6213068 1.1233131 @ 0.000026144 -0.000008072 -0.000028848 -0.000006187 -0.000087061 0.000065168 0.000022901 0.000049755 -0.000075175 -0.000028657 0.000016537 -0.000017375 -0.000023171 0.000009672 0.000013771 -0.000005222 -0.000008908 0.000000102 0.000006664 0.000021884 0.000013884 0.000020667 0.000007277 0.000026400 0.000008047 -0.000021553 0.000012076 0.000012962 0.000008319 -0.000008010 -0.000002895 0.000001114 0.000009883 -0.000003979 -0.000006896 0.000015740 0.000014131 -0.000003419 0.000003052 -0.000008127 -0.000015244 -0.000015506 0.000004488 -0.000007488 -0.000001990 -0.000007871 0.000001435 0.000006022 -0.000006881 -0.000002007 0.000002826 -0.000013307 -0.000004386 0.000012640 -0.000005489 0.000005479 0.000014058 0.000005810 0.000013060 -0.000011756 0.000005008 -0.000002288 -0.000005607 0.000001682 0.000003483 -0.000007028 -0.000016715 0.000029306 -0.000024327 134.0691 AuxInfo=1/0/N:9,10,5,6,7,8,4,1,2,3/E:(9,10)/CRV:9.1,10.1/rA:23OO1O1NCCCCCCHHHHHHHHHHHHH/rB:;;s2s3;;s5;s4s5;s1s6;s7;s8;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000277943 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 134.0691 0 1 AuxInfo=1/0/N:9,10,5,6,7,8,4,1,2,3/E:(9,10)/CRV:9.1,10.1/rA:23OO1O1NCCCCCCHHHHHHHHHHHHH/rB:;;s2s3;;s5;s4s5;s1s6;s7;s8;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10384.inp" -scrdir="/scratch/" chk=000277943-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 000277943 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000117 0.000043 0.019194 0.006976 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.626642e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 562.4197716941 126 292 126 40 40 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 23 23 23 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 0 134.0691 AuxInfo=1/0/N:9,10,5,6,7,8,4,1,2,3/E:(9,10)/CRV:9.1,10.1/rA:23OO1O1NCCCCCCHHHHHHHHHHHHH/rB:;;s2s3;;s5;s4s5;s1s6;s7;s8;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.446878 0.000000 4.555953 2.279801 0.000000 4.667979 1.287684 1.286284 0.000000 2.980850 3.428522 2.987408 2.506146 0.000000 2.490715 3.510536 3.595535 3.026201 1.542860 0.000000 4.405172 2.427908 2.425507 1.544924 1.544514 2.593301 0.000000 1.481141 4.985147 4.723101 4.424130 2.562241 1.546206 3.959783 0.000000 5.344590 3.484812 2.938396 2.504721 2.572149 3.962365 1.537961 5.133670 0.000000 2.489244 5.678531 5.767193 5.408759 3.936759 2.565696 5.158528 1.538205 6.481355 0.000000 2.585231 3.888966 2.735835 2.762956 1.105219 2.177888 2.177366 2.763054 2.794726 4.220340 0.000000 3.372690 4.327855 3.984416 3.452568 1.108013 2.180395 2.145518 2.824992 2.765300 4.231631 1.778460 0.000000 2.761071 2.956042 3.105871 2.654871 2.192464 1.109956 2.835277 2.170641 4.272200 2.803372 2.566520 3.104228 0.000000 3.439578 3.608379 4.286640 3.432042 2.188309 1.108680 2.860081 2.176020 4.283650 2.763812 3.097962 2.516776 1.778045 0.000000 5.027082 2.401226 3.262237 2.096542 2.198644 2.819365 1.103915 4.277039 2.198107 5.282492 3.102346 2.547560 3.112999 2.640767 0.000000 2.033758 5.663248 5.379723 5.018716 2.762200 2.180883 4.230985 1.105902 5.218316 2.178312 3.024173 2.570976 3.086776 2.556688 4.496997 0.000000 6.340296 3.464885 3.254446 2.757487 3.534190 4.784424 2.198093 6.079090 1.103759 7.345304 3.810392 3.777821 4.960050 4.983580 2.528281 6.221333 0.000000 5.577495 4.378419 3.965592 3.466084 2.817485 4.253539 2.166798 5.270191 1.104026 6.659188 3.143840 2.554071 4.805022 4.458235 2.561511 5.121507 1.788496 0.000000 5.154979 3.935108 2.682111 2.761962 2.819700 4.266168 2.182839 5.256389 1.102842 6.674751 2.589987 3.118411 4.487580 4.826257 3.107773 5.383591 1.794156 1.793186 0.000000 2.822211 5.363741 5.517334 5.236336 4.264593 2.812112 5.307214 2.193797 6.706083 1.107737 4.481542 4.799042 2.594546 3.081553 5.451710 3.105049 7.487315 7.051854 6.860749 0.000000 3.449589 5.823284 6.283891 5.713178 4.261985 2.853368 5.342851 2.194566 6.712711 1.105725 4.784616 4.420778 3.213399 2.599399 5.239811 2.533874 7.514327 6.806679 7.072563 1.786809 0.000000 2.693391 6.720841 6.609146 6.369338 4.738191 3.518440 6.078726 2.180865 7.310076 1.103506 4.869269 4.921629 3.793615 3.790109 6.274270 2.520531 8.234504 7.424990 7.414568 1.792877 1.791938 0.000000 0.992418 5.193769 4.260190 4.508051 3.351777 2.715913 4.581785 2.025983 5.600247 2.658249 2.901534 3.989976 2.569049 3.703351 5.228415 2.868374 6.512494 6.007636 5.360430 2.579164 3.695826 2.934824 0.000000 C6H13NO3 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 0 134.0691 AuxInfo=1/0/N:9,10,5,6,7,8,4,1,2,3/E:(9,10)/CRV:9.1,10.1/rA:23OO1O1NCCCCCCHHHHHHHHHHHHH/rB:;;s2s3;;s5;s4s5;s1s6;s7;s8;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.0701973 0.6431050 0.6005193 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 18777 LenC2= 3549 LenP2D= 12396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.73D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -515.759042453960 -515.789906335299 -0.030863881339 -515.827769250367 -0.037862915069 -513.628103204546 2.199666045821 -516.085807309151 -2.457704104605 -515.793006599121 0.292800710030 -516.091551292369 -0.298544693248 -516.131196494510 -0.039645202141 -516.135476617169 -0.004280122659 -516.140053233237 -0.004576616067 -516.140072428814 -0.000019195577 -516.140074574014 -0.000002145200 -516.140131743065 -0.000057169051 -516.140131715816 0.000000027249 -516.140131799299 -0.000000083483 -516.140131799326 -0.000000000027 -516.140131847712 -0.000000048386 -516.140131849901 -0.000000002189 -516.140131850060 -0.000000000159 -516.140131850071 -0.000000000010 -516.140131850 20 5.137742132789e+02 -2.332125070729e+03 7.397909539059e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104077. IVT= 67948 IEndB= 67948 NGot= 402653184 MDV= 370573236 LenX= 370573236 LenY= 370556919 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= 8001 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33079075. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.78D-15 1.39D-09 XBig12= 1.38D+02 6.92D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.78D-15 1.39D-09 XBig12= 5.03D+01 1.68D+00. 69 vectors produced by pass 2 Test12= 4.78D-15 1.39D-09 XBig12= 1.73D-01 1.06D-01. 69 vectors produced by pass 3 Test12= 4.78D-15 1.39D-09 XBig12= 6.53D-05 8.94D-04. 33 vectors produced by pass 4 Test12= 4.78D-15 1.39D-09 XBig12= 3.93D-09 5.92D-06. 3 vectors produced by pass 5 Test12= 4.78D-15 1.39D-09 XBig12= 9.82D-14 3.50D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 312 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.892 1.535 82.087 0.728 3.030 80.321 109.292 -8.200 150.992 -2.676 31.423 185.836 (Enter /mnt/data/applications/G09/g09/l716.exe) PT615.200S 2018-03-25T23:15:45.000+02:00 -18.80484 -18.80480 -18.75942 -14.20375 -9.97092 -9.95832 -9.91571 -9.91126 -9.90917 -9.89448 -1.11098 -0.95757 -0.92668 -0.77807 -0.71748 -0.66597 -0.63907 -0.59182 -0.54607 -0.52234 -0.47827 -0.47123 -0.44649 -0.43306 -0.42937 -0.40694 -0.38801 -0.38233 -0.36882 -0.35910 -0.35310 -0.33397 -0.32231 -0.31025 -0.30616 -0.27371 -0.27287 -0.25076 -0.24054 -0.22252 -0.12692 0.03980 0.04687 0.07277 0.08696 0.09139 0.10341 0.11015 0.12224 0.13118 0.13601 0.13853 0.15203 0.15903 0.16228 0.16723 0.18055 0.18542 0.19353 0.20095 0.22464 0.23306 0.24243 0.25016 0.26423 0.27479 0.28933 0.30107 0.32077 0.33969 0.34419 0.35450 0.36424 0.38480 0.38992 0.41526 0.44723 0.46505 0.48692 0.49998 0.52881 0.53537 0.58152 0.60498 0.65160 0.66619 0.68689 0.70002 0.72984 0.73234 0.78311 0.79784 0.82034 0.85752 0.87092 0.90383 0.93556 0.98990 1.00633 1.01378 1.04221 1.05770 1.06971 1.09061 1.09607 1.12098 1.14770 1.18824 1.19754 1.21800 1.26739 1.27240 1.44402 1.59875 1.62891 1.70135 22.44037 22.53648 22.59707 22.61496 22.63029 22.65752 31.25004 41.44653 41.48845 41.53271 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 23 O O O N C C C C C C H H H H H H H H H H H H H -0.440142 -0.208600 -0.215464 0.130274 -0.366908 -0.413891 -0.058012 -0.049800 -0.691344 -0.713766 0.255568 0.203045 0.217486 0.201109 0.241338 0.212906 0.234716 0.219940 0.247137 0.206537 0.215205 0.243150 0.329516 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O N C C C C C C -0.110626 -0.208600 -0.215464 0.130274 0.091705 0.004704 0.183326 0.163106 0.010449 -0.048875 0.00000 -4.01325608e-01 7.09667023e-01 -1.06029869e+00 8.58923452e+01 1.53519646e+00 8.20869756e+01 7.28032419e-01 3.02976666e+00 8.03211367e+01 -12.4218 -5.0380 -0.0007 -0.0003 0.0002 2.2849 24.0545 36.1884 56.8489 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 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|A|A|A 23.9640 35.9715 56.7195 109.5306 135.8650 198.7936 208.2750 223.7629 267.9489 281.9266 309.8518 321.0065 394.8373 450.0636 474.8413 523.6588 593.0933 677.2581 766.5412 783.8271 818.1032 905.2537 911.7160 936.7765 995.9499 1036.8407 1054.4405 1066.5725 1115.3557 1127.5965 1139.4279 1175.0795 1227.1388 1256.2841 1262.6645 1279.9214 1308.4756 1311.3885 1334.6738 1364.1562 1372.1432 1386.9699 1389.7037 1429.0771 1449.3031 1459.5473 1468.0140 1469.1913 1471.5467 1479.7524 2965.8669 2974.0922 2993.9710 2998.1891 3015.7579 3032.7505 3050.3900 3068.1139 3073.8082 3093.3882 3097.0210 3110.2933 3539.2234 11.4211 3.9941 4.2897 3.6398 2.2185 1.1361 1.6688 1.3892 2.7485 3.6287 1.7765 1.5788 2.9277 3.9853 2.3350 3.5697 2.7747 5.2629 2.3963 3.0006 2.3815 1.8624 2.0272 1.4224 1.5963 1.9691 2.4290 1.6149 1.9512 2.0415 2.2775 1.8063 3.2661 1.4208 1.5549 1.5759 1.2649 1.2732 1.4718 1.3779 1.2614 1.2240 1.2410 2.8905 1.1587 1.0851 1.0643 1.0604 1.0505 1.0528 1.0589 1.0392 1.0607 1.0375 1.0917 1.0927 1.0891 1.0975 1.0985 1.0992 1.1001 1.1004 1.0658 0.0039 0.0030 0.0081 0.0257 0.0241 0.0265 0.0427 0.0410 0.1163 0.1699 0.1005 0.0959 0.2689 0.4756 0.3102 0.5767 0.5751 1.4223 0.8296 1.0862 0.9391 0.8992 0.9928 0.7354 0.9329 1.2472 1.5912 1.0824 1.4301 1.5294 1.7422 1.4695 2.8978 1.3212 1.4606 1.5211 1.2760 1.2901 1.5447 1.5107 1.3993 1.3873 1.4121 3.4780 1.4339 1.3620 1.3514 1.3486 1.3403 1.3583 5.4877 5.4157 5.6019 5.4947 5.8500 5.9215 5.9709 6.0867 6.1152 6.1971 6.2169 6.2722 7.8654 0.2384 3.7494 2.1631 6.8068 0.6199 0.2510 0.7710 1.0413 1.9693 1.9417 22.4963 142.1656 1.9236 18.4250 3.6784 6.0038 1.4377 0.3611 19.2053 6.9617 15.4259 2.6141 7.8052 2.1973 42.3784 16.0059 11.6440 10.8308 21.3793 19.2014 38.7947 13.5898 24.6853 5.7020 14.8297 55.0569 2.7617 0.2503 10.1437 9.3033 19.0745 36.9940 15.1117 93.8270 8.9996 4.7661 4.4802 22.3264 12.8431 14.6556 7.8391 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