Gaussian 09 GINC-KIMIK2133 CBGUSER 000007436 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 170.10119999999995 0 1 AuxInfo=1/0/N:13,9,11,8,6,5,12,10,7,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1/rA:24O1OONC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s4;s1s5s6;s5;s5;s2s8;s9;s3s10s11;s4;s6;s6;s8;s9;s11;s4;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6027.inp" -scrdir="/scratch/" chk=000007436.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000007436 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 12 12 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 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 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 R24 1 2 2 3 3 4 4 4 5 5 5 6 6 6 8 8 9 9 10 11 11 13 13 13 7 10 23 12 24 6 13 19 7 8 9 7 14 15 10 16 11 17 12 12 18 20 21 22 1.2486 1.3621 0.973 1.3623 0.9727 1.4588 1.4558 1.0198 1.4544 1.3948 1.395 1.5368 1.0956 1.0955 1.395 1.0874 1.3948 1.0853 1.3949 1.3948 1.0868 1.0948 1.095 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 6 6 13 7 7 8 4 4 4 7 7 14 1 1 5 5 5 10 5 5 11 2 2 8 9 9 12 3 3 10 4 4 4 20 20 21 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 23 24 13 19 19 8 9 9 7 14 15 14 15 15 5 6 6 10 16 16 11 17 17 8 12 12 12 18 18 10 11 11 20 21 22 21 22 22 108.3251 109.0028 110.8673 109.3803 109.068 120.0066 119.989 120.0043 110.3524 109.4877 109.7627 108.1212 108.5114 110.584 120.5295 119.7953 119.6752 119.9955 121.0804 118.9241 120.0026 122.6053 117.3922 119.4788 120.529 119.9922 119.9931 119.2733 120.7336 120.5382 119.4495 120.0123 111.2479 111.5648 109.4435 109.1031 107.4581 107.88 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 24 24 13 13 13 19 19 19 6 6 6 19 19 19 8 8 9 9 7 7 9 9 7 7 8 8 4 4 14 14 15 15 5 5 16 16 5 5 17 17 2 2 8 8 9 9 18 18 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 12 12 6 6 6 6 6 6 13 13 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 8 12 10 11 7 14 15 7 14 15 20 21 22 20 21 22 1 6 1 6 10 16 10 16 11 17 11 17 1 5 1 5 1 5 2 12 2 12 12 18 12 18 3 11 3 11 3 10 3 10 -179.9894 -0.0046 179.9921 0.0158 -179.5684 -60.6758 60.8867 60.1188 179.0113 -59.4261 61.1256 -60.9638 179.7209 -178.376 59.5346 -59.7807 -0.0623 179.9216 -179.9879 -0.0041 -179.9257 0.0584 0.0 179.9841 179.9209 -0.0914 -0.0047 179.9829 0.123 -179.861 -119.5985 60.4175 120.4224 -59.5616 179.9849 0.0 0.0005 -179.9844 0.0095 179.9963 -179.9788 0.0081 0.0437 -179.98 -179.9715 0.0047 179.967 -0.0095 -0.0196 -179.9961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 144 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4591 LenP2D= 15793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.99D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00574 0.00746 0.01277 0.01774 0.01929 0.02138 0.02154 0.02157 0.02157 0.02158 0.02161 0.02163 0.02166 0.02190 0.02193 0.03371 0.05466 0.06461 0.06969 0.07545 0.09774 0.11605 0.12741 0.15705 0.15831 0.15984 0.16003 0.16017 0.16148 0.16259 0.17838 0.21865 0.22163 0.22953 0.23589 0.24068 0.24589 0.24944 0.25664 0.26477 0.27644 0.31793 0.33830 0.34241 0.34294 0.34325 0.35004 0.35208 0.35333 0.35446 0.36566 0.37784 0.37840 0.42443 0.42890 0.44396 0.45621 0.46519 0.47567 0.47627 0.51726 0.52716 0.52954 0.54118 0.80924 RFO step: Lambda=-1.53980069D-07. 1 2 3 0.00183852 0.00000240 0.00000000 0.00000200 0.00000050 0.00000050 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.39732 2.63717 1.87730 2.66197 1.86524 2.74461 2.76360 1.93959 2.82478 2.68831 2.68659 2.90216 2.10043 2.12432 2.64753 2.06685 2.66561 2.06690 2.69174 2.66131 2.07311 2.09344 2.11549 2.08644 1.90626 1.96268 2.04203 1.95643 2.03879 2.05812 2.13792 2.08713 1.93576 1.94249 1.97333 1.90778 1.85404 1.84593 2.11808 2.08298 2.08179 2.09975 2.08445 2.09898 2.10020 2.10779 2.07519 2.09992 2.09745 2.08581 2.08442 2.10027 2.09849 1.98748 2.18665 2.10905 1.92929 1.99335 1.91180 1.87093 1.87048 1.88341 3.13912 -0.00228 3.13507 -0.00584 2.75476 -1.40041 0.67434 0.33097 2.45899 -1.74945 1.11328 -0.99809 -3.11266 -2.77997 1.39184 -0.72274 0.00762 3.12071 -3.12711 -0.01403 -3.13593 0.00573 -0.00098 3.14067 3.13332 -0.00777 -0.00130 3.14079 -0.18484 2.98468 -2.33301 0.83651 1.96591 -1.14776 -3.13992 0.00148 0.00161 -3.14017 0.00305 -3.14128 -3.13904 -0.00018 0.00076 -3.14149 -3.14065 0.00029 3.13831 -0.00255 -0.00055 -3.14141 -0.00009 0.00002 0.00001 0.00005 -0.00003 -0.00006 -0.00001 -0.00004 0.00003 0.00001 -0.00008 0.00003 -0.00007 0.00009 -0.00001 -0.00001 0.00004 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00003 -0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00003 0.00004 0.00007 -0.00003 -0.00002 0.00001 -0.00004 0.00001 -0.00005 0.00002 0.00003 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00004 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00005 0.00002 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00001 0.00003 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 -0.00014 0.00009 0.00007 0.00012 0.00003 0.00004 0.00017 -0.00003 0.00024 0.00000 -0.00002 -0.00013 0.00003 -0.00001 -0.00002 0.00001 -0.00007 0.00002 0.00003 -0.00006 -0.00001 0.00002 -0.00005 -0.00002 -0.00028 0.00002 -0.00015 0.00013 -0.00005 -0.00014 0.00013 0.00001 0.00001 -0.00006 -0.00004 0.00032 -0.00008 -0.00014 -0.00007 0.00012 -0.00005 -0.00003 -0.00001 0.00004 0.00002 -0.00012 0.00010 0.00000 0.00000 0.00000 -0.00001 0.00008 -0.00007 -0.00017 0.00015 0.00002 -0.00014 -0.00012 -0.00003 0.00004 0.00014 0.00012 -0.00001 -0.00002 0.00001 0.00001 0.00085 0.00122 0.00097 0.00095 0.00132 0.00107 -0.00012 0.00001 -0.00005 -0.00015 -0.00002 -0.00008 0.00053 0.00026 0.00056 0.00029 0.00001 -0.00003 -0.00002 -0.00006 -0.00003 0.00002 0.00000 0.00005 -0.00093 -0.00066 -0.00108 -0.00081 -0.00102 -0.00075 0.00001 0.00001 0.00005 0.00005 0.00003 0.00001 -0.00002 -0.00004 0.00002 0.00002 0.00001 0.00002 -0.00003 -0.00004 -0.00001 -0.00002 -0.00010 0.00004 0.00001 0.00002 -0.00006 -0.00019 -0.00007 -0.00010 0.00006 -0.00002 -0.00013 0.00009 -0.00016 0.00020 0.00001 -0.00004 0.00008 -0.00004 -0.00003 -0.00001 -0.00002 -0.00005 -0.00007 -0.00007 0.00011 -0.00011 0.00019 0.00009 0.00024 0.00001 -0.00013 0.00012 0.00029 -0.00008 -0.00012 -0.00003 -0.00005 -0.00001 -0.00012 0.00011 0.00001 -0.00008 0.00004 0.00004 -0.00003 0.00006 -0.00003 0.00010 -0.00010 0.00000 -0.00006 -0.00002 0.00008 0.00016 -0.00022 0.00006 0.00025 -0.00016 -0.00002 0.00003 -0.00007 -0.00004 0.00002 -0.00002 0.00002 0.00005 0.00096 0.00106 0.00090 0.00023 0.00033 0.00017 0.00170 0.00159 0.00176 0.00240 0.00229 0.00246 0.00137 0.00122 0.00149 0.00134 0.00002 0.00001 -0.00010 -0.00010 -0.00012 -0.00005 0.00000 0.00007 0.00035 0.00050 0.00029 0.00044 0.00034 0.00049 0.00010 0.00014 0.00010 0.00014 0.00006 0.00009 -0.00001 0.00002 -0.00001 -0.00003 -0.00005 -0.00007 -0.00006 -0.00003 -0.00009 -0.00006 -0.00024 0.00013 0.00007 0.00014 -0.00002 -0.00015 0.00009 -0.00013 0.00030 -0.00001 -0.00015 -0.00003 -0.00013 0.00019 -0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00008 -0.00002 -0.00003 -0.00011 -0.00009 -0.00017 -0.00009 0.00005 0.00022 0.00019 -0.00014 0.00001 0.00013 0.00030 -0.00014 -0.00017 0.00028 -0.00013 -0.00015 -0.00019 0.00023 -0.00005 -0.00012 0.00003 0.00009 -0.00001 -0.00006 0.00007 0.00010 -0.00010 0.00000 -0.00008 0.00007 0.00001 -0.00001 -0.00007 0.00007 0.00011 -0.00027 -0.00004 0.00007 0.00007 0.00009 0.00001 -0.00004 0.00003 0.00006 0.00181 0.00228 0.00188 0.00118 0.00165 0.00124 0.00157 0.00159 0.00170 0.00225 0.00227 0.00238 0.00190 0.00148 0.00205 0.00163 0.00003 -0.00002 -0.00012 -0.00017 -0.00015 -0.00003 0.00000 0.00012 -0.00058 -0.00016 -0.00079 -0.00038 -0.00068 -0.00027 0.00010 0.00015 0.00015 0.00019 0.00009 0.00010 -0.00003 -0.00002 0.00001 -0.00001 -0.00003 -0.00006 -0.00009 -0.00006 -0.00010 -0.00007 2.39708 2.63730 1.87737 2.66211 1.86522 2.74445 2.76370 1.93946 2.82508 2.68830 2.68645 2.90212 2.10030 2.12450 2.64752 2.06682 2.66563 2.06688 2.69175 2.66123 2.07309 2.09340 2.11538 2.08635 1.90609 1.96259 2.04208 1.95665 2.03898 2.05799 2.13792 2.08726 1.93606 1.94234 1.97316 1.90806 1.85391 1.84578 2.11789 2.08320 2.08174 2.09963 2.08449 2.09907 2.10019 2.10773 2.07526 2.10003 2.09735 2.08581 2.08434 2.10034 2.09850 1.98747 2.18658 2.10913 1.92940 1.99308 1.91176 1.87100 1.87055 1.88349 3.13913 -0.00232 3.13510 -0.00578 2.75657 -1.39813 0.67621 0.33215 2.46064 -1.74821 1.11486 -0.99650 -3.11096 -2.77773 1.39410 -0.72036 0.00952 3.12219 -3.12507 -0.01240 -3.13590 0.00571 -0.00110 3.14051 3.13317 -0.00780 -0.00131 3.14091 -0.18542 2.98452 -2.33380 0.83613 1.96523 -1.14802 -3.13982 0.00163 0.00176 -3.13998 0.00314 -3.14118 -3.13907 -0.00020 0.00077 -3.14150 -3.14068 0.00023 3.13822 -0.00261 -0.00065 -3.14148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000026 0.008939 0.001839 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.109617e-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 R23 R24 1 2 2 3 3 4 4 4 5 5 5 6 6 6 8 8 9 9 10 11 11 13 13 13 7 10 23 12 24 6 13 19 7 8 9 7 14 15 10 16 11 17 12 12 18 20 21 22 1.2686 1.3955 0.9934 1.4087 0.987 1.4524 1.4624 1.0264 1.4948 1.4226 1.4217 1.5358 1.1115 1.1241 1.401 1.0937 1.4106 1.0938 1.4244 1.4083 1.097 1.1078 1.1195 1.1041 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 12 6 6 13 7 7 8 4 4 4 7 7 14 1 1 5 5 5 10 5 5 11 2 2 8 9 9 12 3 3 10 4 4 4 20 20 21 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 23 24 13 19 19 8 9 9 7 14 15 14 15 15 5 6 6 10 16 16 11 17 17 8 12 12 12 18 18 10 11 11 20 21 22 21 22 22 109.2208 112.4533 116.9997 112.0952 116.8141 117.9217 122.4935 119.5836 110.9107 111.2962 113.0633 109.3076 106.2288 105.764 121.3569 119.3457 119.2775 120.3069 119.4304 120.2627 120.3328 120.7677 118.8994 120.3167 120.175 119.5082 119.4284 120.3367 120.2347 113.8742 125.2859 120.8398 110.5401 114.2106 109.5382 107.1961 107.1705 107.9114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 23 23 24 24 13 13 13 19 19 19 6 6 6 19 19 19 8 8 9 9 7 7 9 9 7 7 8 8 4 4 14 14 15 15 5 5 16 16 5 5 17 17 2 2 8 8 9 9 18 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 10 10 12 12 6 6 6 6 6 6 13 13 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 8 12 10 11 7 14 15 7 14 15 20 21 22 20 21 22 1 6 1 6 10 16 10 16 11 17 11 17 1 5 1 5 1 5 2 12 2 12 12 18 12 18 3 11 3 11 3 10 3 179.8586 -0.1307 179.6261 -0.3344 157.836 -80.2376 38.6367 18.9634 140.8898 -100.2359 63.7864 -57.1865 -178.3425 -159.2808 79.7463 -41.4098 0.4368 178.8036 -179.1704 -0.8036 -179.6753 0.3282 -0.0563 179.9472 179.5261 -0.4451 -0.0747 179.954 -10.5905 171.0095 -133.6716 47.9284 112.6384 -65.7616 -179.9044 0.085 0.0921 -179.9186 0.1745 -179.9823 -179.8537 -0.0105 0.0434 -179.9941 -179.9459 0.0166 179.8118 -0.1462 -0.0315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.10119999999995 AuxInfo=1/0/N:13,9,11,8,6,5,12,10,7,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1/rA:24O1OONC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s4;s1s5s6;s5;s5;s2s8;s9;s3s10s11;s4;s6;s6;s8;s9;s11;s4;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 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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 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 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|24 H 1S|2S 1.13251 0.85917 0.97544 0.86156 1.34336 1.08387 0.94856 0.43641 0.21598 0.34953 1.13224 0.85948 0.94808 0.88650 1.00529 1.16497 1.31263 0.19292 0.39087 0.51816 1.13218 0.85957 0.94006 0.88297 1.10759 1.06905 1.31942 0.33562 0.26874 0.52523 1.15937 0.83092 0.84142 0.75427 0.88807 1.01954 1.13987 0.06281 0.21373 0.34729 1.17427 0.81382 0.75586 0.40698 0.92178 0.92714 0.80722 -0.09521 -0.32697 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2.9288 -6.0103 -0.4647 7.4162 -3245.3157 -625.2286 -93.5306 53.2091 -72.4710 108.1043 -1.2106 2.7041 -1.0609 -664.1282 -620.6510 -128.5042 -30.4705 1.3604 5.5352 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:13,9,11,8,6,5,12,10,7,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1/rA:24O1OONC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s4;s1s5s6;s5;s5;s2s8;s9;s3s10s11;s4;s6;s6;s8;s9;s11;s4;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.089964 0.000000 6.416006 2.697227 0.000000 2.697078 7.379004 8.015329 0.000000 2.411930 3.726932 4.224242 3.846083 0.000000 2.424362 6.306315 6.664588 1.452383 2.615024 0.000000 1.268610 4.924953 5.716206 2.461738 1.494811 1.535756 0.000000 2.826458 2.425735 3.673441 4.956884 1.422592 3.901436 2.499953 0.000000 3.705132 4.227075 3.762268 4.436715 1.421683 3.012920 2.557131 2.458030 0.000000 4.227258 1.395530 2.374328 6.241006 2.449110 5.063478 3.795913 1.401014 2.831589 0.000000 4.868552 3.734327 2.501911 5.845158 2.456921 4.423375 3.842940 2.836449 1.410579 2.463531 0.000000 5.068559 2.444333 1.408654 6.608552 2.820513 5.266531 4.314620 2.440832 2.434165 1.424410 1.408305 0.000000 4.076318 8.696208 9.130414 1.462436 5.072758 2.485293 3.783874 6.272908 5.428361 7.507149 6.825033 7.738217 0.000000 3.209475 6.477355 6.502055 2.125431 2.811932 1.111500 2.173195 4.174083 2.804488 5.168865 4.149611 5.150748 2.943319 0.000000 3.068497 6.513185 6.650572 2.156920 2.893238 1.124139 2.141776 4.198237 3.018408 5.237564 4.355873 5.293829 2.683069 1.782702 0.000000 2.485172 2.669344 4.542530 5.006594 2.179237 4.214657 2.685353 1.093729 3.446314 2.168770 3.930141 3.437143 6.381761 4.660618 4.617225 0.000000 4.063341 5.320738 4.656116 4.078362 2.192807 2.652959 2.802678 3.455488 1.093754 3.925293 2.162694 3.419534 4.845572 2.218554 2.526524 4.358210 0.000000 5.842392 4.619606 2.781781 6.501374 3.452892 5.061714 4.734583 3.933475 2.180926 3.457387 1.097045 2.177787 7.334134 4.638338 4.885772 5.027178 2.493281 0.000000 2.193396 7.206569 8.181280 1.026385 3.957868 2.069862 2.465310 4.835990 4.828617 6.200901 6.204540 6.778347 2.132229 2.921036 2.741684 4.664876 4.677277 6.980468 0.000000 4.779277 9.099377 9.259752 2.121978 5.393608 2.804879 4.270205 6.696265 5.502439 7.838527 6.853849 7.899507 1.107799 2.841165 2.998611 6.940957 4.756251 7.226173 3.007988 0.000000 4.414083 8.845147 9.201584 2.175937 5.266541 2.818875 4.074391 6.464117 5.547903 7.651270 6.901601 7.833865 1.119472 3.423803 2.557828 6.610001 4.944960 7.369284 2.689707 1.792685 0.000000 4.569016 9.446669 10.070342 2.106596 5.926774 3.413878 4.536767 7.029285 6.415316 8.325747 7.822664 8.667118 1.104095 3.890537 3.719285 7.001323 5.890941 8.376992 2.399509 1.780004 1.797915 0.000000 6.002255 0.993423 2.156969 8.177601 4.410363 7.024129 5.722947 3.242751 4.644208 1.961426 3.859202 2.456127 9.459942 7.104516 7.168332 3.632154 5.716927 4.566510 8.075279 9.798806 9.583617 10.259140 0.000000 7.059979 3.683162 0.987044 8.405653 4.745727 7.004578 6.232911 4.432113 4.003452 3.238018 2.609975 2.005152 9.427824 6.732962 6.916959 5.379737 4.731074 2.475165 8.676316 9.458523 9.471969 10.414941 3.115146 0.000000 2.1744965 0.3429811 0.2979492 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4570 LenP2D= 15648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.82D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 148 148 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -628.886781436616 -628.868697423084 0.018084013532 -629.078233785542 -0.209536362458 -629.072971260982 0.005262524561 -629.134054750027 -0.061083489045 -629.151916611279 -0.017861861252 -629.152738495199 -0.000821883920 -629.152887427377 -0.000148932178 -629.152898905482 -0.000011478105 -629.152892213121 0.000006692360 -629.152891820543 0.000000392578 -629.152892401854 -0.000000581311 -629.152892404447 -0.000000002592 -629.152892423714 -0.000000019267 -629.152892425144 -0.000000001430 -629.152892425183 -0.000000000039 -629.152892425199 -0.000000000016 -629.152892425 17 6.271255338875e+02 -2.992655390036e+03 9.755914637697e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491756. IVT= 90038 IEndB= 90038 NGot= 4160749568 MDV= 4093048525 LenX= 4093048525 LenY= 4093024980 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.01978059e-01 2.53306296e+00 4.72045721e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.007414913 -0.024416217 0.003196019 0.008863536 -0.022550721 0.000029083 0.033448964 -0.013153834 0.000100574 0.000648563 0.000485407 -0.007518986 -0.003906846 0.006913142 -0.000275938 0.000844790 -0.018338955 -0.001712239 -0.014393924 0.002750035 -0.001875460 0.010076367 -0.009784908 0.000187739 0.005402953 0.019510590 0.000117431 -0.012974540 -0.004773881 -0.000103453 -0.010562231 0.002856973 -0.000149845 -0.024072837 0.018140623 -0.000024086 -0.008252597 -0.003237765 -0.001561899 0.000341836 0.007094056 -0.003393405 0.008207697 0.015189890 0.008194821 -0.002779281 -0.003424185 -0.000049108 -0.006259743 0.001392551 0.000085510 0.003623280 0.007389365 -0.000019108 0.000936307 -0.013358907 0.001000964 0.001029730 0.003596024 -0.004968620 -0.003295812 0.014328847 0.009257619 -0.006416952 -0.002297432 -0.000458639 0.019377241 0.002823541 -0.000031939 0.007528415 0.012865761 -0.000027037 0.033448964 0.009757681 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -629.173207880519 -629.173222539452 -0.000014658934 -629.173221004465 0.000001534988 -629.173222808294 -0.000001803829 -629.173222848327 -0.000000040033 -629.173222856783 -0.000000008456 -629.173222857949 -0.000000001166 -629.173222857979 -0.000000000030 -629.173222857986 -0.000000000006 -629.173222858 9 6.262165881707e+02 -2.969776988890e+03 9.647421516636e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491756. IVT= 90038 IEndB= 90038 NGot= 4160749568 MDV= 4093048525 LenX= 4093048525 LenY= 4093024980 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= 11628 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 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 -18.827338 -18.797267 -18.755204 -13.970210 -9.991825 -9.989037 -9.980739 -9.932356 -9.929852 -9.927143 -9.926550 -9.915707 -9.908023 -1.007074 -0.973429 -0.950471 -0.813758 -0.795242 -0.708301 -0.696351 -0.658316 -0.608876 -0.574440 -0.572932 -0.526506 -0.517375 -0.472302 -0.457697 -0.435177 -0.415330 -0.407869 -0.403959 -0.394753 -0.394117 -0.370612 -0.361035 -0.349214 -0.341714 -0.331547 -0.328086 -0.320756 -0.318299 -0.309132 -0.294233 -0.231222 -0.208314 -0.204839 -0.157133 -0.093126 -0.047386 -0.003415 -0.000838 0.055141 0.079062 0.081239 0.101350 0.103473 0.111993 0.125439 0.137452 0.155259 0.158303 0.162481 0.165569 0.176984 0.189128 0.193735 0.214142 0.220791 0.229241 0.244893 0.250239 0.257273 0.267820 0.288852 0.300592 0.303966 0.305562 0.319949 0.322920 0.343473 0.344947 0.350693 0.359345 0.378856 0.386364 0.386821 0.395604 0.406503 0.410953 0.415687 0.450374 0.456395 0.462746 0.490947 0.501609 0.507964 0.551399 0.562515 0.583691 0.589688 0.611936 0.637337 0.642935 0.664623 0.684242 0.694035 0.699269 0.749724 0.755304 0.800215 0.820023 0.836116 0.845549 0.860173 0.875176 0.883422 0.923175 0.943167 0.962554 0.980359 1.019624 1.024341 1.039013 1.075252 1.084549 1.093214 1.103706 1.112212 1.139908 1.146617 1.207636 1.303729 1.338093 1.415185 1.490271 1.663133 1.680515 1.736144 22.260751 22.485370 22.539991 22.551974 22.583937 22.614534 22.665673 22.698421 22.765862 31.520166 41.481455 41.517460 41.541285 29.117198 29.116852 29.117304 22.049169 15.955918 15.955687 15.955378 15.954602 15.956864 15.953687 15.954895 15.953450 15.959013 2.521210 2.660849 2.594330 1.831802 1.594722 1.770970 1.707648 1.619992 1.638821 1.582055 1.622699 1.614419 1.689399 1.675151 1.460601 1.468569 1.126425 1.405813 1.418916 1.395525 1.451230 1.811288 1.314587 1.610562 2.022024 1.718220 1.807220 1.551473 1.493751 1.984144 1.606364 1.533003 2.327828 1.844795 1.631873 1.855643 1.540864 1.569920 1.942705 1.734450 1.440149 1.266838 1.411037 1.837505 1.335525 1.567145 1.596832 1.479434 2.065881 1.165767 1.438981 1.245628 1.362073 1.572921 1.691638 1.358424 1.486584 1.686744 1.722834 1.322616 1.373353 1.427689 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1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 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 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 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|24 H 1S|2S 1.13254 0.85916 0.97478 0.87263 1.32166 1.07552 0.96757 0.44264 0.23026 0.36410 1.13230 0.85944 0.94881 0.90013 0.99814 1.15050 1.30776 0.20957 0.39786 0.52275 1.13225 0.85954 0.94077 0.89954 1.05070 1.09628 1.31953 0.31986 0.32006 0.53544 1.15919 0.83124 0.82042 0.72122 0.88742 0.94998 1.24918 0.07445 0.14629 0.49985 1.17435 0.81390 0.75141 0.46167 0.89942 0.91225 0.79944 -0.09388 -0.30490 0.23459 1.17428 0.81419 0.72948 0.65138 0.82563 0.90134 0.92964 0.05224 0.14067 0.20655 1.17463 0.81377 0.79086 0.35544 0.93240 0.85977 0.66580 0.07043 0.06081 0.18094 1.17433 0.81401 0.74940 0.57133 0.90015 0.96529 0.76264 0.11206 0.19651 0.21801 1.17436 0.81403 0.74924 0.56967 0.92140 0.92692 0.76759 0.08664 0.09291 0.24435 1.17439 0.81396 0.76960 0.32316 0.88470 0.83847 0.83035 -0.02144 0.00209 0.20672 1.17431 0.81413 0.74346 0.53109 0.91161 0.91876 0.80848 0.05081 0.12633 0.27126 1.17440 0.81400 0.76977 0.32034 0.75654 0.94527 0.84081 0.00320 0.00629 0.21683 1.17428 0.81446 0.73298 0.67882 0.84817 0.90553 0.92182 0.13792 0.19531 0.21443 0.51062 0.25578 0.50349 0.28983 0.50409 0.19463 0.51679 0.24225 0.51240 0.26193 0.49027 0.20077 0.51349 0.26865 0.51068 0.29910 0.51272 0.26191 0.47285 0.14174 0.47747 0.14449 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 24 O O O N C C C C C C C C C H H H H H H H H H H H -0.240863 -0.427249 -0.473965 -0.339243 0.351766 -0.425393 0.095147 -0.463741 -0.347102 0.177993 -0.350233 0.152546 -0.623718 0.233597 0.206677 0.301278 0.240959 0.225678 0.308961 0.217859 0.190225 0.225367 0.385414 0.378038 0.00000 1.04878166e+00 2.24438430e+00 2.08350695e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6657 5.7047 0.5296 6.3190 -62.5889 -73.7428 -80.6349 5.9657 -4.3794 -0.7074 9.7333 -1.4206 -8.3127 5.9657 -4.3794 -0.7074 72.7487 16.1591 -1.5932 30.6892 36.9008 11.6886 11.3369 -7.7380 -5.3183 0.0219 -3255.9817 -621.3369 -102.7820 165.2640 -63.0777 112.4462 12.0533 -7.3218 18.5524 -646.1983 -686.6707 -130.5418 -8.2329 -1.3559 6.7076 0 -629.1732229 9.514E-9 4.727E-5 7.2364613,-1.0561914,-6.1802699,4.4353425,-3.2559417,-0.525962 C01 [X(C9H11N1O3)] 1.0487817 2.2443843 0.2083507 @ 0.000052698 0.000084051 0.000012221 0.000021190 -0.000001169 0.000001204 0.000055010 0.000055236 -0.000001792 0.000029410 0.000038233 0.000082126 0.000103966 0.000072919 -0.000009639 -0.000041101 -0.000090052 -0.000200045 -0.000047657 -0.000056954 0.000012708 -0.000004086 -0.000040621 -0.000009154 -0.000100395 -0.000080873 0.000021538 -0.000055241 -0.000003193 -0.000001865 0.000098298 0.000032472 0.000000016 -0.000074266 -0.000039386 0.000011603 -0.000018020 0.000011760 -0.000043716 -0.000041220 -0.000018336 0.000064235 0.000009642 0.000028343 0.000086504 -0.000003077 0.000015184 0.000003332 0.000011832 -0.000006346 0.000000667 -0.000011228 -0.000006315 0.000007216 0.000001624 0.000037564 -0.000028357 -0.000020671 -0.000019729 0.000004108 0.000017011 -0.000009220 -0.000033626 0.000018831 0.000013395 0.000009716 0.000011960 0.000005743 0.000003055 -0.000014512 -0.000022705 0.000007946 170.10119999999995 AuxInfo=1/0/N:13,9,11,8,6,5,12,10,7,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1/rA:24O1OONC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s4;s1s5s6;s5;s5;s2s8;s9;s3s10s11;s4;s6;s6;s8;s9;s11;s4;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000007436 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:13,9,11,8,6,5,12,10,7,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1/rA:24O1OONC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s4;s1s5s6;s5;s5;s2s8;s9;s3s10s11;s4;s6;s6;s8;s9;s11;s4;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29182.inp" -scrdir="/scratch/" chk=000007436-Freq.chk nprocshared=8 mem=21GB #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 000007436 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 12 12 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 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 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| 0.000178 0.000048 0.024168 0.005938 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.096032e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 749.6450456439 152 356 152 48 48 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 24 24 24 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 0 170.10119999999995 AuxInfo=1/0/N:13,9,11,8,6,5,12,10,7,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1/rA:24O1OONC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s4;s1s5s6;s5;s5;s2s8;s9;s3s10s11;s4;s6;s6;s8;s9;s11;s4;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.089964 0.000000 6.416005 2.697227 0.000000 2.697078 7.379004 8.015329 0.000000 2.411930 3.726933 4.224242 3.846082 0.000000 2.424362 6.306315 6.664588 1.452382 2.615023 0.000000 1.268610 4.924953 5.716206 2.461737 1.494811 1.535755 0.000000 2.826458 2.425736 3.673441 4.956883 1.422592 3.901436 2.499953 0.000000 3.705132 4.227075 3.762267 4.436715 1.421683 3.012920 2.557131 2.458029 0.000000 4.227258 1.395530 2.374328 6.241006 2.449111 5.063479 3.795914 1.401014 2.831589 0.000000 4.868552 3.734328 2.501910 5.845158 2.456921 4.423375 3.842941 2.836449 1.410579 2.463531 0.000000 5.068559 2.444333 1.408654 6.608551 2.820513 5.266531 4.314620 2.440832 2.434163 1.424410 1.408305 0.000000 4.076318 8.696208 9.130413 1.462436 5.072758 2.485293 3.783874 6.272907 5.428361 7.507149 6.825034 7.738216 0.000000 3.209475 6.477355 6.502055 2.125431 2.811931 1.111500 2.173194 4.174083 2.804488 5.168865 4.149611 5.150747 2.943319 0.000000 3.068496 6.513186 6.650571 2.156920 2.893237 1.124139 2.141775 4.198236 3.018408 5.237564 4.355873 5.293828 2.683069 1.782702 0.000000 2.485171 2.669345 4.542530 5.006594 2.179237 4.214657 2.685353 1.093729 3.446313 2.168770 3.930141 3.437142 6.381760 4.660618 4.617224 0.000000 4.063341 5.320739 4.656116 4.078362 2.192807 2.652959 2.802678 3.455488 1.093755 3.925294 2.162695 3.419534 4.845571 2.218553 2.526524 4.358210 0.000000 5.842392 4.619606 2.781780 6.501374 3.452892 5.061715 4.734583 3.933475 2.180926 3.457388 1.097045 2.177787 7.334134 4.638338 4.885772 5.027178 2.493282 0.000000 2.193396 7.206569 8.181279 1.026385 3.957868 2.069861 2.465309 4.835989 4.828617 6.200901 6.204540 6.778346 2.132229 2.921036 2.741684 4.664875 4.677277 6.980468 0.000000 4.779277 9.099378 9.259752 2.121978 5.393608 2.804880 4.270205 6.696265 5.502440 7.838528 6.853850 7.899507 1.107800 2.841165 2.998612 6.940957 4.756251 7.226174 3.007989 0.000000 4.414083 8.845147 9.201584 2.175936 5.266541 2.818875 4.074391 6.464116 5.547904 7.651270 6.901602 7.833864 1.119471 3.423803 2.557828 6.610001 4.944960 7.369284 2.689707 1.792685 0.000000 4.569017 9.446670 10.070342 2.106596 5.926774 3.413878 4.536767 7.029285 6.415317 8.325748 7.822664 8.667118 1.104095 3.890537 3.719286 7.001323 5.890941 8.376992 2.399510 1.780003 1.797915 0.000000 6.002255 0.993423 2.156969 8.177601 4.410364 7.024129 5.722948 3.242752 4.644208 1.961426 3.859202 2.456127 9.459942 7.104515 7.168332 3.632155 5.716927 4.566510 8.075279 9.798807 9.583617 10.259141 0.000000 7.059979 3.683162 0.987043 8.405653 4.745727 7.004578 6.232912 4.432112 4.003452 3.238017 2.609975 2.005152 9.427824 6.732962 6.916958 5.379736 4.731075 2.475165 8.676316 9.458524 9.471969 10.414941 3.115146 0.000000 C9H11NO3 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 0 170.10119999999995 AuxInfo=1/0/N:13,9,11,8,6,5,12,10,7,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1/rA:24O1OONC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s4;s1s5s6;s5;s5;s2s8;s9;s3s10s11;s4;s6;s6;s8;s9;s11;s4;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.1744965 0.3429811 0.2979492 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= 5050 NPrTT= 25957 LenC2= 4570 LenP2D= 15648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.82D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 149 149 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -628.922894165135 -629.002844567060 -0.079950401926 -629.080115045888 -0.077270478828 -628.578265814818 0.501849231070 -629.128944310517 -0.550678495699 -629.169832065254 -0.040887754737 -629.172766027228 -0.002933961974 -629.173166605969 -0.000400578741 -629.173182867991 -0.000016262023 -629.173190755174 -0.000007887182 -629.173225502442 -0.000034747268 -629.173225454618 0.000000047824 -629.173225613540 -0.000000158922 -629.173225655833 -0.000000042293 -629.173225667861 -0.000000012028 -629.173225667956 -0.000000000095 -629.173225667968 -0.000000000012 -629.173225667985 -0.000000000016 -629.173225668 18 6.262165545840e+02 -2.969776950883e+03 9.647421249873e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69492008. IVT= 90290 IEndB= 90290 NGot= 2818572288 MDV= 2750870993 LenX= 2750870993 LenY= 2750847448 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= 11628 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 2818571892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408917. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.66D-15 1.33D-09 XBig12= 5.28D+02 1.14D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.66D-15 1.33D-09 XBig12= 1.51D+02 3.02D+00. 72 vectors produced by pass 2 Test12= 6.66D-15 1.33D-09 XBig12= 5.09D-01 8.39D-02. 72 vectors produced by pass 3 Test12= 6.66D-15 1.33D-09 XBig12= 2.90D-04 1.87D-03. 49 vectors produced by pass 4 Test12= 6.66D-15 1.33D-09 XBig12= 3.37D-08 2.27D-05. 6 vectors produced by pass 5 Test12= 6.66D-15 1.33D-09 XBig12= 5.69D-12 5.32D-07. 2 vectors produced by pass 6 Test12= 6.66D-15 1.33D-09 XBig12= 1.15D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 345 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.971 5.618 120.742 -0.061 0.306 56.909 348.533 25.382 274.704 -3.070 1.024 86.708 (Enter /mnt/data/applications/G09/g09/l716.exe) PT632.400S 2017-04-14T22:18:51.000+02:00 -18.82734 -18.79727 -18.75520 -13.97021 -9.99183 -9.98904 -9.98074 -9.93236 -9.92985 -9.92714 -9.92655 -9.91571 -9.90802 -1.00708 -0.97343 -0.95047 -0.81376 -0.79524 -0.70830 -0.69635 -0.65832 -0.60888 -0.57444 -0.57293 -0.52651 -0.51738 -0.47230 -0.45770 -0.43518 -0.41533 -0.40787 -0.40396 -0.39476 -0.39412 -0.37061 -0.36104 -0.34921 -0.34172 -0.33155 -0.32809 -0.32076 -0.31830 -0.30913 -0.29424 -0.23122 -0.20831 -0.20484 -0.15713 -0.09313 -0.04739 -0.00342 -0.00084 0.05513 0.07906 0.08124 0.10135 0.10347 0.11199 0.12544 0.13745 0.15526 0.15830 0.16248 0.16557 0.17698 0.18913 0.19373 0.21414 0.22079 0.22924 0.24490 0.25022 0.25721 0.26782 0.28885 0.30058 0.30397 0.30556 0.31993 0.32292 0.34346 0.34496 0.35070 0.35935 0.37886 0.38637 0.38680 0.39557 0.40650 0.41095 0.41569 0.45037 0.45638 0.46273 0.49094 0.50161 0.50796 0.55141 0.56252 0.58369 0.58970 0.61194 0.63733 0.64298 0.66462 0.68425 0.69405 0.69928 0.74973 0.75530 0.80020 0.82002 0.83611 0.84556 0.86017 0.87518 0.88341 0.92317 0.94315 0.96255 0.98035 1.01963 1.02434 1.03901 1.07525 1.08455 1.09323 1.10371 1.11220 1.13990 1.14658 1.20763 1.30371 1.33808 1.41518 1.49027 1.66313 1.68051 1.73615 22.26075 22.48537 22.53999 22.55197 22.58393 22.61453 22.66567 22.69842 22.76586 31.52017 41.48146 41.51746 41.54129 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 24 O O O N C C C C C C C C C H H H H H H H H H H H -0.240850 -0.427251 -0.473967 -0.339209 0.351715 -0.425417 0.095124 -0.463757 -0.347018 0.177983 -0.350330 0.152615 -0.623712 0.233599 0.206671 0.301294 0.240944 0.225708 0.308959 0.217858 0.190224 0.225364 0.385417 0.378038 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N C C C C C C C C C -0.240850 -0.041835 -0.095929 -0.030250 0.351715 0.014853 0.095124 -0.162464 -0.106074 0.177983 -0.124622 0.152615 0.009733 0.00000 -1.01131614e+00 -2.24342836e+00 3.53408442e-01 1.96970937e+02 5.61796328e+00 1.20742209e+02 -6.09551561e-02 3.06338809e-01 5.69087652e+01 -6.9491 -0.0008 -0.0007 -0.0003 8.2171 13.1625 35.3636 76.6134 88.1887 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 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|A|A|A 35.3374 76.6036 88.1828 113.0023 133.8200 207.2913 214.0232 230.7865 270.1422 287.4290 302.7118 317.1298 362.9867 386.4245 437.0492 478.9686 504.8060 517.7260 562.9223 603.8227 608.4140 629.1795 720.6033 749.8957 765.6012 782.5527 882.5277 906.4382 919.9112 976.0439 979.2297 1032.5135 1076.5119 1115.0515 1144.0927 1151.6525 1172.1423 1185.0087 1195.7325 1228.4340 1258.9024 1272.5212 1305.2633 1324.2594 1410.6495 1437.8075 1444.7913 1457.6386 1465.3711 1480.4770 1494.7206 1503.7648 1572.3206 1604.4400 1626.5389 2812.9621 2858.4362 2947.6751 2993.5272 3073.1533 3124.2764 3164.3431 3175.0608 3485.4126 3528.7267 3617.7418 4.8579 2.7844 3.5098 4.3095 2.4085 2.9665 2.2640 2.3691 4.8163 5.3765 1.2910 3.2146 3.6212 6.4431 3.2233 1.1171 3.3702 3.8784 5.4420 1.4783 5.1052 3.3691 4.0096 6.6085 5.0064 1.4094 4.7801 1.3727 1.3927 2.1709 2.2467 2.0753 2.0055 1.2710 1.5195 1.3905 1.6734 1.4658 1.6235 2.9106 2.4275 2.3042 1.5849 1.7944 6.4887 1.1494 1.3482 1.1681 1.6817 1.4149 1.1013 2.7905 7.2030 7.2190 6.8250 1.0719 1.0574 1.0820 1.0767 1.0963 1.0896 1.0942 1.0924 1.0753 1.0650 1.0666 0.0036 0.0096 0.0161 0.0324 0.0254 0.0751 0.0611 0.0743 0.2071 0.2617 0.0697 0.1905 0.2811 0.5669 0.3628 0.1510 0.5060 0.6125 1.0160 0.3176 1.1134 0.7858 1.2267 2.1895 1.7289 0.5085 2.1935 0.6645 0.6944 1.2185 1.2693 1.3035 1.3694 0.9311 1.1719 1.0866 1.3546 1.2128 1.3677 2.5879 2.2667 2.1984 1.5909 1.8540 7.6076 1.4000 1.6581 1.4622 2.1276 1.8271 1.4497 3.7178 10.4917 10.9489 10.6386 4.9972 5.0903 5.5393 5.6846 6.1000 6.2665 6.4554 6.4884 7.6961 7.8130 8.2250 0.8316 0.6351 3.1366 0.2540 1.4338 1.1168 3.7731 5.9893 5.5303 6.9835 132.7787 47.3920 16.1272 13.3373 9.7900 139.8573 8.4953 6.9681 24.1083 100.1805 31.0994 24.6928 0.3740 15.4464 39.5684 44.3759 43.0671 3.5988 16.5280 26.0165 13.4329 3.0453 267.8955 8.7486 18.6815 3.0525 32.6104 28.4014 13.3795 144.1957 204.7567 158.3509 44.8833 139.5814 15.9581 8.8623 56.2246 14.6540 10.7329 5.2174 59.3311 81.4199 139.2222 33.2661 23.5901 72.2668 198.0477 46.4956 73.0849 38.9624 14.6882 6.2259 4.8479 19.0851 87.0057 85.4840 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.01 0.26 -0.01 0.00 -0.22 0.00 -0.01 -0.08 -0.02 0.03 -0.05 0.00 0.01 0.11 0.00 0.01 0.00 0.00 0.01 0.14 -0.01 0.01 0.00 0.01 0.01 0.18 -0.01 0.00 -0.07 0.01 0.00 0.13 0.00 0.00 0.00 0.02 -0.05 -0.29 -0.05 0.07 -0.05 0.06 -0.06 -0.04 -0.01 0.01 -0.05 0.01 0.01 0.28 0.02 0.00 0.19 0.02 0.00 0.09 -0.06 0.03 -0.45 0.15 -0.21 -0.33 0.01 -0.04 -0.31 -0.01 -0.01 -0.25 0.01 -0.01 -0.03 -0.01 -0.02 -0.13 0.02 0.02 0.06 -0.02 0.03 -0.15 -0.02 -0.02 -0.06 0.00 -0.03 0.09 0.02 -0.01 0.21 0.00 -0.03 0.05 0.01 -0.02 0.10 -0.02 -0.03 0.05 0.00 0.00 0.04 -0.03 -0.01 -0.03 -0.02 0.01 -0.04 0.06 0.08 -0.10 -0.01 -0.22 0.43 0.10 0.24 0.36 0.02 -0.02 0.12 -0.03 -0.04 0.04 -0.04 0.00 -0.08 -0.01 0.01 -0.21 -0.03 -0.04 0.08 0.24 0.30 -0.05 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