Ag20 FOpt RHF LANL2DZ Number of atoms I 20 Charge I 0 Multiplicity I 1 Number of electrons I 380 Number of alpha electrons I 190 Number of beta electrons I 190 Number of basis functions I 440 Number of independant functions I 440 Number of point charges in /Mol/ I 0 Number of translation vectors I 0 Number of symbols in /Mol/ I 0 Info1-9 I N= 9 37 36 0 0 0 110 2 1 1 Num ILSW I 100 ILSW I N= 100 0 0 0 0 2 0 0 0 0 0 0 1000000 0 0 0 0 0 0 0 1000000 0 0 1 0 1 0 0 0 1000000 0 0 0 100000 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1000000 1000000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Number of contracted shells I 160 Highest angular momentum I 2 Largest degree of contraction I 4 Number of primitive shells I 360 Pure/Cartesian d shells I 0 Pure/Cartesian f shells I 0 Virial Ratio R 3.658545773830080E+00 SCF Energy R -2.898172050868876E+03 Total Energy R -2.898172050868876E+03 RMS Force R 2.948801965182111E-03 RMS Density R 6.368311490301230E-09 Atomic numbers I N= 20 47 47 47 47 47 47 47 47 47 47 47 47 47 47 47 47 47 47 47 47 Nuclear charges R N= 20 1.90000000E+01 1.90000000E+01 1.90000000E+01 1.90000000E+01 1.90000000E+01 1.90000000E+01 1.90000000E+01 1.90000000E+01 1.90000000E+01 1.90000000E+01 1.90000000E+01 1.90000000E+01 1.90000000E+01 1.90000000E+01 1.90000000E+01 1.90000000E+01 1.90000000E+01 1.90000000E+01 1.90000000E+01 1.90000000E+01 Current cartesian coordinates R N= 60 -9.32761081E+00 -3.03464507E+00 7.96185377E-17 -5.16915409E+00 -3.03464507E+00 4.00755263E+00 -5.16915409E+00 9.72907553E-01 -1.03239316E-16 -5.16915409E+00 -3.03464507E+00 -4.00755263E+00 -1.09570263E+00 -3.03464507E+00 8.22106156E+00 -1.09570263E+00 1.07588571E+00 4.11053078E+00 -1.09570263E+00 5.18641648E+00 -2.98339649E-16 -1.09570263E+00 -3.03464507E+00 1.58020942E-16 -1.09570263E+00 1.07588571E+00 -4.11053078E+00 -1.09570263E+00 -3.03464507E+00 -8.22106156E+00 3.14092889E+00 -3.03464507E+00 1.20785577E+01 3.14092889E+00 1.00085746E+00 8.04305516E+00 3.14092889E+00 -3.03464507E+00 4.00755263E+00 3.14092889E+00 5.00841009E+00 4.03550254E+00 3.14092889E+00 9.72907553E-01 -2.40923588E-17 3.14092889E+00 -3.03464507E+00 -4.00755263E+00 3.14092889E+00 9.04391263E+00 -4.72123142E-16 3.14092889E+00 5.00841009E+00 -4.03550254E+00 3.14092889E+00 1.00085746E+00 -8.04305516E+00 3.14092889E+00 -3.03464507E+00 -1.20785577E+01 Atom Types C N= 20 Int Atom Types I N= 20 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Force Field I 0 MM charges R N= 20 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Integer atomic weights I N= 20 107 107 107 107 107 107 107 107 107 107 107 107 107 107 107 107 107 107 107 107 Real atomic weights R N= 20 1.06905090E+02 1.06905090E+02 1.06905090E+02 1.06905090E+02 1.06905090E+02 1.06905090E+02 1.06905090E+02 1.06905090E+02 1.06905090E+02 1.06905090E+02 1.06905090E+02 1.06905090E+02 1.06905090E+02 1.06905090E+02 1.06905090E+02 1.06905090E+02 1.06905090E+02 1.06905090E+02 1.06905090E+02 1.06905090E+02 Atom residue info I N= 20 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom fragment info I N= 20 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom residue num I N= 20 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Nuclear spins I N= 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Nuclear ZEff R N= 20 -2.45340000E+02 -2.45340000E+02 -2.45340000E+02 -2.45340000E+02 -2.45340000E+02 -2.45340000E+02 -2.45340000E+02 -2.45340000E+02 -2.45340000E+02 -2.45340000E+02 -2.45340000E+02 -2.45340000E+02 -2.45340000E+02 -2.45340000E+02 -2.45340000E+02 -2.45340000E+02 -2.45340000E+02 -2.45340000E+02 -2.45340000E+02 -2.45340000E+02 Nuclear QMom R N= 20 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Nuclear GFac R N= 20 -1.13570000E-01 -1.13570000E-01 -1.13570000E-01 -1.13570000E-01 -1.13570000E-01 -1.13570000E-01 -1.13570000E-01 -1.13570000E-01 -1.13570000E-01 -1.13570000E-01 -1.13570000E-01 -1.13570000E-01 -1.13570000E-01 -1.13570000E-01 -1.13570000E-01 -1.13570000E-01 -1.13570000E-01 -1.13570000E-01 -1.13570000E-01 -1.13570000E-01 MicOpt I N= 20 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 Constraint Structure R N= 60 -6.88930843E+00 -2.84775069E+00 -4.50654111E-16 -3.73289886E+00 -2.84775069E+00 3.81816693E+00 -3.73289886E+00 9.70416242E-01 -2.44182161E-16 -3.73289886E+00 -2.84775069E+00 -3.81816693E+00 -1.08047926E+00 -2.84775069E+00 7.60426414E+00 -1.08047926E+00 9.54381384E-01 3.80213207E+00 -1.08047926E+00 4.75651346E+00 -7.06779827E-17 -1.08047926E+00 -2.84775069E+00 -7.06779827E-17 -1.08047926E+00 9.54381384E-01 -3.80213207E+00 -1.08047926E+00 -2.84775069E+00 -7.60426414E+00 2.45708806E+00 -2.84775069E+00 1.13700505E+01 2.45708806E+00 9.28191116E-01 7.59410873E+00 2.45708806E+00 -2.84775069E+00 3.81816693E+00 2.45708806E+00 4.74635805E+00 3.77594180E+00 2.45708806E+00 9.70416242E-01 1.60726849E-16 2.45708806E+00 -2.84775069E+00 -3.81816693E+00 2.45708806E+00 8.52229985E+00 1.60726849E-16 2.45708806E+00 4.74635805E+00 -3.77594180E+00 2.45708806E+00 9.28191116E-01 -7.59410873E+00 2.45708806E+00 -2.84775069E+00 -1.13700505E+01 ONIOM Charges I N= 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ONIOM Multiplicities I N= 16 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Layers I N= 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Atom Modifiers I N= 20 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Modified Types C N= 20 Int Atom Modified Types I N= 20 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Link Atoms I N= 20 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Modified MM Charges R N= 20 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Link Distances R N= 80 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 MxBond I 9 NBond I N= 20 4 5 7 5 5 9 7 9 9 5 2 5 5 5 8 5 3 5 5 2 IBond I N= 180 2 3 4 8 0 0 0 0 0 1 3 5 6 8 0 0 0 0 1 2 4 6 7 8 9 0 0 1 3 8 9 10 0 0 0 0 2 6 11 12 13 0 0 0 0 2 3 5 7 8 12 13 14 15 3 6 9 14 15 17 18 0 0 1 2 3 4 6 9 13 15 16 3 4 7 8 10 15 16 18 19 4 9 16 19 20 0 0 0 0 5 12 0 0 0 0 0 0 0 5 6 11 13 14 0 0 0 0 5 6 8 12 15 0 0 0 0 6 7 12 15 17 0 0 0 0 6 7 8 9 13 14 16 18 0 8 9 10 15 19 0 0 0 0 7 14 18 0 0 0 0 0 0 7 9 15 17 19 0 0 0 0 9 10 16 18 20 0 0 0 0 10 19 0 0 0 0 0 0 0 RBond R N= 180 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Shell types I N= 160 0 0 0 1 1 1 -2 -2 0 0 0 1 1 1 -2 -2 0 0 0 1 1 1 -2 -2 0 0 0 1 1 1 -2 -2 0 0 0 1 1 1 -2 -2 0 0 0 1 1 1 -2 -2 0 0 0 1 1 1 -2 -2 0 0 0 1 1 1 -2 -2 0 0 0 1 1 1 -2 -2 0 0 0 1 1 1 -2 -2 0 0 0 1 1 1 -2 -2 0 0 0 1 1 1 -2 -2 0 0 0 1 1 1 -2 -2 0 0 0 1 1 1 -2 -2 0 0 0 1 1 1 -2 -2 0 0 0 1 1 1 -2 -2 0 0 0 1 1 1 -2 -2 0 0 0 1 1 1 -2 -2 0 0 0 1 1 1 -2 -2 0 0 0 1 1 1 -2 -2 Number of primitives per shell I N= 160 3 4 1 3 2 1 3 1 3 4 1 3 2 1 3 1 3 4 1 3 2 1 3 1 3 4 1 3 2 1 3 1 3 4 1 3 2 1 3 1 3 4 1 3 2 1 3 1 3 4 1 3 2 1 3 1 3 4 1 3 2 1 3 1 3 4 1 3 2 1 3 1 3 4 1 3 2 1 3 1 3 4 1 3 2 1 3 1 3 4 1 3 2 1 3 1 3 4 1 3 2 1 3 1 3 4 1 3 2 1 3 1 3 4 1 3 2 1 3 1 3 4 1 3 2 1 3 1 3 4 1 3 2 1 3 1 3 4 1 3 2 1 3 1 3 4 1 3 2 1 3 1 3 4 1 3 2 1 3 1 Shell to atom map I N= 160 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 Primitive exponents R N= 360 2.95000000E+00 2.14900000E+00 6.68400000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 9.97000000E-02 3.47000000E-02 6.55300000E+00 1.56500000E+00 5.74800000E-01 9.08500000E-01 8.33000000E-02 2.52000000E-02 3.39100000E+00 1.59900000E+00 6.28200000E-01 2.10800000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 9.97000000E-02 3.47000000E-02 6.55300000E+00 1.56500000E+00 5.74800000E-01 9.08500000E-01 8.33000000E-02 2.52000000E-02 3.39100000E+00 1.59900000E+00 6.28200000E-01 2.10800000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 9.97000000E-02 3.47000000E-02 6.55300000E+00 1.56500000E+00 5.74800000E-01 9.08500000E-01 8.33000000E-02 2.52000000E-02 3.39100000E+00 1.59900000E+00 6.28200000E-01 2.10800000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 9.97000000E-02 3.47000000E-02 6.55300000E+00 1.56500000E+00 5.74800000E-01 9.08500000E-01 8.33000000E-02 2.52000000E-02 3.39100000E+00 1.59900000E+00 6.28200000E-01 2.10800000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 9.97000000E-02 3.47000000E-02 6.55300000E+00 1.56500000E+00 5.74800000E-01 9.08500000E-01 8.33000000E-02 2.52000000E-02 3.39100000E+00 1.59900000E+00 6.28200000E-01 2.10800000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 9.97000000E-02 3.47000000E-02 6.55300000E+00 1.56500000E+00 5.74800000E-01 9.08500000E-01 8.33000000E-02 2.52000000E-02 3.39100000E+00 1.59900000E+00 6.28200000E-01 2.10800000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 9.97000000E-02 3.47000000E-02 6.55300000E+00 1.56500000E+00 5.74800000E-01 9.08500000E-01 8.33000000E-02 2.52000000E-02 3.39100000E+00 1.59900000E+00 6.28200000E-01 2.10800000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 9.97000000E-02 3.47000000E-02 6.55300000E+00 1.56500000E+00 5.74800000E-01 9.08500000E-01 8.33000000E-02 2.52000000E-02 3.39100000E+00 1.59900000E+00 6.28200000E-01 2.10800000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 9.97000000E-02 3.47000000E-02 6.55300000E+00 1.56500000E+00 5.74800000E-01 9.08500000E-01 8.33000000E-02 2.52000000E-02 3.39100000E+00 1.59900000E+00 6.28200000E-01 2.10800000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 9.97000000E-02 3.47000000E-02 6.55300000E+00 1.56500000E+00 5.74800000E-01 9.08500000E-01 8.33000000E-02 2.52000000E-02 3.39100000E+00 1.59900000E+00 6.28200000E-01 2.10800000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 9.97000000E-02 3.47000000E-02 6.55300000E+00 1.56500000E+00 5.74800000E-01 9.08500000E-01 8.33000000E-02 2.52000000E-02 3.39100000E+00 1.59900000E+00 6.28200000E-01 2.10800000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 9.97000000E-02 3.47000000E-02 6.55300000E+00 1.56500000E+00 5.74800000E-01 9.08500000E-01 8.33000000E-02 2.52000000E-02 3.39100000E+00 1.59900000E+00 6.28200000E-01 2.10800000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 9.97000000E-02 3.47000000E-02 6.55300000E+00 1.56500000E+00 5.74800000E-01 9.08500000E-01 8.33000000E-02 2.52000000E-02 3.39100000E+00 1.59900000E+00 6.28200000E-01 2.10800000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 9.97000000E-02 3.47000000E-02 6.55300000E+00 1.56500000E+00 5.74800000E-01 9.08500000E-01 8.33000000E-02 2.52000000E-02 3.39100000E+00 1.59900000E+00 6.28200000E-01 2.10800000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 9.97000000E-02 3.47000000E-02 6.55300000E+00 1.56500000E+00 5.74800000E-01 9.08500000E-01 8.33000000E-02 2.52000000E-02 3.39100000E+00 1.59900000E+00 6.28200000E-01 2.10800000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 9.97000000E-02 3.47000000E-02 6.55300000E+00 1.56500000E+00 5.74800000E-01 9.08500000E-01 8.33000000E-02 2.52000000E-02 3.39100000E+00 1.59900000E+00 6.28200000E-01 2.10800000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 9.97000000E-02 3.47000000E-02 6.55300000E+00 1.56500000E+00 5.74800000E-01 9.08500000E-01 8.33000000E-02 2.52000000E-02 3.39100000E+00 1.59900000E+00 6.28200000E-01 2.10800000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 9.97000000E-02 3.47000000E-02 6.55300000E+00 1.56500000E+00 5.74800000E-01 9.08500000E-01 8.33000000E-02 2.52000000E-02 3.39100000E+00 1.59900000E+00 6.28200000E-01 2.10800000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 9.97000000E-02 3.47000000E-02 6.55300000E+00 1.56500000E+00 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1.00085746E+00 -8.04305516E+00 3.14092889E+00 1.00085746E+00 -8.04305516E+00 3.14092889E+00 1.00085746E+00 -8.04305516E+00 3.14092889E+00 -3.03464507E+00 -1.20785577E+01 3.14092889E+00 -3.03464507E+00 -1.20785577E+01 3.14092889E+00 -3.03464507E+00 -1.20785577E+01 3.14092889E+00 -3.03464507E+00 -1.20785577E+01 3.14092889E+00 -3.03464507E+00 -1.20785577E+01 3.14092889E+00 -3.03464507E+00 -1.20785577E+01 3.14092889E+00 -3.03464507E+00 -1.20785577E+01 3.14092889E+00 -3.03464507E+00 -1.20785577E+01 Alpha Orbital Energies R N= 440 -4.21761099E+00 -4.21761073E+00 -4.21003706E+00 -4.20963161E+00 -4.20224702E+00 -4.20105140E+00 -4.20070409E+00 -4.20069179E+00 -4.19943878E+00 -4.19943647E+00 -4.19840563E+00 -4.19840343E+00 -4.19773967E+00 -4.19773923E+00 -4.19647582E+00 -4.19647547E+00 -4.19090637E+00 -4.19065086E+00 -4.18315349E+00 -4.18315348E+00 -2.71943233E+00 -2.71941856E+00 -2.71860779E+00 -2.71859506E+00 -2.71816826E+00 -2.71808163E+00 -2.71029862E+00 -2.70977179E+00 -2.70949503E+00 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8.28089234E-02 8.82405077E-02 9.13651900E-02 9.28607222E-02 9.60775908E-02 9.94623562E-02 1.00617341E-01 1.00777656E-01 1.02900267E-01 1.06842958E-01 1.07397904E-01 1.07480921E-01 1.10693541E-01 1.14611351E-01 1.16920200E-01 1.17458408E-01 1.20056312E-01 1.20374117E-01 1.23843009E-01 1.26098910E-01 1.27372742E-01 1.28187037E-01 1.30305647E-01 1.32490201E-01 1.36073611E-01 1.37780034E-01 1.39896694E-01 1.43405289E-01 1.44499157E-01 1.45246199E-01 1.46235124E-01 1.46783859E-01 1.48846359E-01 1.51090291E-01 1.53811430E-01 1.60813835E-01 1.61103881E-01 1.70187354E-01 1.73825822E-01 1.81511067E-01 1.81752306E-01 1.86365837E-01 1.86418035E-01 1.88596789E-01 1.94001760E-01 1.97913753E-01 2.04314555E-01 2.06274569E-01 2.11476530E-01 2.12465312E-01 2.17082461E-01 2.20261791E-01 2.28400848E-01 2.32420824E-01 2.35109371E-01 2.35933877E-01 2.38778785E-01 2.42591959E-01 2.48452749E-01 2.52882664E-01 2.53598852E-01 2.61513678E-01 2.61564508E-01 2.62774429E-01 2.64286176E-01 2.82897959E-01 2.83509255E-01 2.84867655E-01 2.92175598E-01 2.95706208E-01 3.00140750E-01 3.03975203E-01 3.04998335E-01 3.10763384E-01 3.17144774E-01 3.21475193E-01 3.27492740E-01 3.41794923E-01 3.45362321E-01 3.68086806E-01 3.70216117E-01 3.72727794E-01 3.77085783E-01 3.77478569E-01 3.82513057E-01 3.93773681E-01 3.95710491E-01 4.07843989E-01 4.21025448E-01 4.26484507E-01 4.38872644E-01 4.44739987E-01 4.49497997E-01 4.55324658E-01 4.56294188E-01 4.67417687E-01 4.97812096E-01 4.98318995E-01 5.03532424E-01 5.11254535E-01 5.33680467E-01 5.45691126E-01 5.62599749E-01 6.15882033E-01 6.41233229E-01 6.72658073E-01 6.93931425E-01 6.95959844E-01 7.05937132E-01 7.15006961E-01 7.20619479E-01 7.23368939E-01 7.31771972E-01 7.37940578E-01 7.51431696E-01 7.62953829E-01 7.72983692E-01 7.75488803E-01 7.78871458E-01 7.82524252E-01 7.85586714E-01 7.88083291E-01 7.88991244E-01 7.90805008E-01 8.02099138E-01 8.16982448E-01 8.26500758E-01 8.27914175E-01 8.40773474E-01 8.43915086E-01 8.47720493E-01 8.51222374E-01 8.54405847E-01 8.62466419E-01 8.64343830E-01 8.67493628E-01 8.82336813E-01 8.82710334E-01 8.86879332E-01 8.96193460E-01 9.03590630E-01 9.06141331E-01 9.12975799E-01 9.14721781E-01 9.21209813E-01 9.29961545E-01 9.30536285E-01 9.39711443E-01 9.44507077E-01 9.58116564E-01 9.59003355E-01 9.60224555E-01 9.74819748E-01 9.76505316E-01 9.80651124E-01 9.82815070E-01 9.92210988E-01 1.01857018E+00 1.01912905E+00 1.02563826E+00 1.03721619E+00 1.03950626E+00 1.04319710E+00 1.04878754E+00 1.05750281E+00 1.07815636E+00 1.08250974E+00 1.08823223E+00 1.09220164E+00 1.09422124E+00 1.10235623E+00 1.10482388E+00 1.11892001E+00 1.13432697E+00 1.15605064E+00 1.16135112E+00 1.16184807E+00 1.16692865E+00 1.17877939E+00 1.18652090E+00 1.18812056E+00 1.20573882E+00 1.24424529E+00 1.24901627E+00 1.25249639E+00 1.26552209E+00 1.26650993E+00 1.28386914E+00 1.29511897E+00 1.31580724E+00 1.31963098E+00 1.32106444E+00 1.35365158E+00 1.35879364E+00 1.36448328E+00 1.36860310E+00 1.40829634E+00 1.40962111E+00 1.42653114E+00 1.42910303E+00 1.43314362E+00 1.47397733E+00 1.51247797E+00 1.65701860E+00 1.69301177E+00 1.84683323E+00 1.98108882E+00 2.26469315E+00 2.34945132E+00 2.37649642E+00 2.48840763E+00 2.65694353E+00 2.75301691E+00 2.95887029E+00 3.23257820E+00 3.52671539E+00 3.64322987E+00 3.81039636E+00 3.93168794E+00 5.49912021E+00 7.01713914E+00 8.76173447E+00 1.07744610E+01 Alpha MO coefficients R N= 193600 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.15954943E-06 0.00000000E+00 0.00000000E+00 5.61069426E-06 0.00000000E+00 0.00000000E+00 5.94639446E-04 0.00000000E+00 3.80801452E-06 8.12485145E-07 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.60616657E-05 -2.70341079E-06 0.00000000E+00 0.00000000E+00 4.05607062E-05 9.21036292E-05 1.80712075E-03 1.91509206E-05 2.14413355E-06 -1.31210635E-06 1.33386275E-04 -7.98065357E-05 -1.29864986E-04 2.18727492E-03 -8.80155882E-04 1.78479515E-03 -1.32527809E-05 9.15229195E-06 -1.57151567E-06 4.67726988E-06 6.50281555E-06 4.91980590E-05 -4.97441902E-05 5.81039598E-06 1.19710825E-05 -2.86466283E-05 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.81525161E-06 0.00000000E+00 0.00000000E+00 3.51782353E-05 0.00000000E+00 0.00000000E+00 4.46661073E-03 0.00000000E+00 -6.50783923E-06 4.18898742E-06 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.96625331E-05 -1.72315775E-05 0.00000000E+00 0.00000000E+00 -4.05607062E-05 -9.21036292E-05 -1.80712075E-03 -1.91509206E-05 -2.14413355E-06 -1.31210635E-06 -1.33386275E-04 7.98065357E-05 -1.29864986E-04 -2.18727492E-03 8.80155882E-04 1.78479515E-03 1.32527809E-05 9.15229195E-06 -1.57151567E-06 -4.67726988E-06 -6.50281555E-06 -4.91980590E-05 -4.97441902E-05 5.81039598E-06 -1.19710825E-05 2.86466283E-05 7.55275151E-04 -1.03844881E-04 -4.98218167E-03 -3.23399584E-05 -3.03089777E-06 2.84689029E-05 -3.09636151E-04 -8.83858006E-05 6.84832843E-04 1.45075235E-03 -4.96653527E-04 1.47118182E-03 3.47146991E-06 1.66169213E-05 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0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.98384295E-05 -1.77165109E-05 -3.69916252E-05 4.79576352E-03 -4.52441963E-03 -9.03109387E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.98590080E-05 3.74434207E-05 -3.74434207E-05 1.21190550E-02 -1.39534722E-02 -3.87967603E-02 -3.28010349E-02 3.16537518E-02 1.03536717E-01 Dipole Moment R N= 3 3.62221713E-02 -6.12587875E-02 -3.55072268E-14 QEq coupling tensors R N= 120 1.36215672E-02 8.95625639E-03 -4.85822912E-03 -3.33066907E-16 -5.38787504E-17 -8.76333809E-03 2.24400517E-02 7.75033545E-03 -2.45642740E-02 4.33199679E-02 4.05880723E-03 2.12422237E-03 2.61181458E-02 5.06834953E-02 6.16248734E-03 6.97358837E-16 6.32792430E-14 -3.22806332E-02 2.24400517E-02 7.75033545E-03 -2.45642740E-02 -4.33199679E-02 -4.05880723E-03 2.12422237E-03 9.29937750E-03 1.23340622E-03 -2.69208550E-02 5.09859970E-02 -5.64909196E-03 1.76214775E-02 5.37064935E-03 3.01788866E-02 8.13864651E-04 1.64902196E-02 -1.67793382E-02 -6.18451400E-03 8.80176669E-03 4.78898353E-02 2.47967544E-02 -1.86482774E-17 -6.88797977E-14 -3.35985211E-02 1.11639171E-02 -1.93231718E-03 -2.15598805E-02 -1.90819582E-17 4.93258374E-14 1.03959635E-02 5.37064935E-03 3.01788866E-02 8.13864651E-04 -1.64902196E-02 1.67793382E-02 -6.18451400E-03 9.29937750E-03 1.23340622E-03 -2.69208550E-02 -5.09859970E-02 5.64909196E-03 1.76214775E-02 -7.16442819E-03 -2.16939646E-03 -8.55949973E-03 8.56747867E-03 -7.57133188E-03 1.57239279E-02 -2.36718385E-02 1.38422778E-03 4.83450256E-03 5.08595153E-03 -5.23147963E-02 1.88373360E-02 -2.02129406E-02 -1.90867664E-03 -1.62432877E-02 2.44283105E-03 -1.85084758E-03 3.64562283E-02 -2.42015831E-02 7.79657817E-03 2.30272156E-02 -3.64928013E-03 -4.28886288E-02 1.17436747E-03 -2.04237404E-02 1.21520300E-04 1.12270366E-02 1.07078127E-16 4.52762827E-16 9.19670375E-03 -2.02129406E-02 -1.90867664E-03 -1.62432877E-02 -2.44283105E-03 1.85084758E-03 3.64562283E-02 -3.18074246E-03 7.87826300E-03 1.11748003E-02 -1.28410585E-16 -8.43734804E-14 -7.99405781E-03 -2.42015831E-02 7.79657817E-03 2.30272156E-02 3.64928013E-03 4.28886288E-02 1.17436747E-03 -2.36718385E-02 1.38422778E-03 4.83450256E-03 -5.08595153E-03 5.23147963E-02 1.88373360E-02 -7.16442819E-03 -2.16939646E-03 -8.55949973E-03 -8.56747867E-03 7.57133188E-03 1.57239279E-02 Mulliken Charges R N= 20 -3.78649004E-02 -1.92005462E-01 3.30376753E-01 -1.92005462E-01 2.25428393E-02 -2.53698414E-02 3.13802728E-01 -2.03166923E-01 -2.53698414E-02 2.25428393E-02 1.10712563E-01 -4.76123638E-02 1.71500290E-01 -1.85114713E-01 -1.12244946E-01 1.71500290E-01 -2.09336589E-04 -1.85114713E-01 -4.76123638E-02 1.10712563E-01 MMPar NCPar I N= 6 0 476 20 2 4 1 MMPar IPrt I N= 18 1 1 6 6 6 3 6 3 0 0 0 0 0 0 0 0 0 0 MMPar ICnvrt I N= 6 0 0 0 0 0 0 MMPar ICntr I N= 4 0 0 0 0 MMPar IList I N= 57 5 0 0 0 7 0 8 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10 MMPar AtL L N= 20 TTTTTTTTTTTTTTTTTTTT MMPar ChL L N= 20 FFFFFFFFFFFFFFFFFFFF MMPar Q R N= 20 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 MMPar IAType I N= 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 47 47 47 47 47 47 47 47 47 47 47 47 47 47 47 47 47 47 47 47 MMPar IAtTpT I N= 1 0 MMPar IUserT I N= 1 0 MMPar SymbT H N= 1 * MMPar StepD I N= 56 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MMPar ICorL I N= 4760 2 1 0 0 0 0 0 0 0 2 1 2 0 0 0 0 0 0 0 12 1 3 0 0 0 0 0 0 0 12 1 4 0 0 0 0 0 0 0 12 1 8 0 0 0 0 0 0 0 12 2 3 0 0 0 0 0 0 0 12 2 5 0 0 0 0 0 0 0 12 2 6 0 0 0 0 0 0 0 12 2 8 0 0 0 0 0 0 0 12 3 4 0 0 0 0 0 0 0 12 3 6 0 0 0 0 0 0 0 12 3 7 0 0 0 0 0 0 0 12 3 8 0 0 0 0 0 0 0 12 3 9 0 0 0 0 0 0 0 12 4 8 0 0 0 0 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3 20 10 2 1 0 0 0 0 0 3 20 16 2 1 0 0 0 0 0 3 20 18 2 1 0 0 0 0 0 3 20 19 2 1 0 0 0 0 0 3 MMPar RCorL R N= 2856 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 1.33200000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.33200000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.33200000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.33200000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.33200000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.00000000E+00 1.33200000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.00000000E+00 1.33200000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.00000000E+00 1.33200000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.33200000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 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-1.00000000E+00 -1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.00000000E+00 -1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.00000000E+00 -1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.00000000E+00 -1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.00000000E+00 -1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.00000000E+00 -1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.00000000E+00 -1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.00000000E+00 -1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.00000000E+00 -1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.00000000E+00 -1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.00000000E+00 -1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.00000000E+00 -1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.00000000E+00 -1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.00000000E+00 -1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.00000000E+00 -1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.00000000E+00 -1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.00000000E+00 -1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 MMPar Table R N= 200 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.94885787E+00 5.94885787E+00 5.94885787E+00 5.94885787E+00 5.94885787E+00 5.94885787E+00 5.94885787E+00 5.94885787E+00 5.94885787E+00 5.94885787E+00 5.94885787E+00 5.94885787E+00 5.94885787E+00 5.94885787E+00 5.94885787E+00 5.94885787E+00 5.94885787E+00 5.94885787E+00 5.94885787E+00 5.94885787E+00 5.73696520E-05 5.73696520E-05 5.73696520E-05 5.73696520E-05 5.73696520E-05 5.73696520E-05 5.73696520E-05 5.73696520E-05 5.73696520E-05 5.73696520E-05 5.73696520E-05 5.73696520E-05 5.73696520E-05 5.73696520E-05 5.73696520E-05 5.73696520E-05 5.73696520E-05 5.73696520E-05 5.73696520E-05 5.73696520E-05 2.61916042E+00 2.61916042E+00 2.61916042E+00 2.61916042E+00 2.61916042E+00 2.61916042E+00 2.61916042E+00 2.61916042E+00 2.61916042E+00 2.61916042E+00 2.61916042E+00 2.61916042E+00 2.61916042E+00 2.61916042E+00 2.61916042E+00 2.61916042E+00 2.61916042E+00 2.61916042E+00 2.61916042E+00 2.61916042E+00 1.95600000E+00 1.95600000E+00 1.95600000E+00 1.95600000E+00 1.95600000E+00 1.95600000E+00 1.95600000E+00 1.95600000E+00 1.95600000E+00 1.95600000E+00 1.95600000E+00 1.95600000E+00 1.95600000E+00 1.95600000E+00 1.95600000E+00 1.95600000E+00 1.95600000E+00 1.95600000E+00 1.95600000E+00 1.95600000E+00 4.43600000E+00 4.43600000E+00 4.43600000E+00 4.43600000E+00 4.43600000E+00 4.43600000E+00 4.43600000E+00 4.43600000E+00 4.43600000E+00 4.43600000E+00 4.43600000E+00 4.43600000E+00 4.43600000E+00 4.43600000E+00 4.43600000E+00 4.43600000E+00 4.43600000E+00 4.43600000E+00 4.43600000E+00 4.43600000E+00