pyridine4Hp1 Freq UB3LYP LANL2DZ Number of atoms I 15 Charge I 1 Multiplicity I 2 Number of electrons I 45 Number of alpha electrons I 23 Number of beta electrons I 22 Number of basis functions I 72 Number of independant functions I 72 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 74 5 1002 0 0 100 6 18 -501 Num ILSW I 100 ILSW I N= 100 1 0 0 1 2 0 0 0 0 0 402 200000 0 0 0 0 0 0 0 800000 0 0 1 0 1 1 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 720000 810000 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 48 Highest angular momentum I 1 Largest degree of contraction I 7 Number of primitive shells I 126 Pure/Cartesian d shells I 0 Pure/Cartesian f shells I 0 Virial Ratio R 2.006255660973333E+00 SCF Energy R -2.502643470866893E+02 Total Energy R -2.502643470866893E+02 S**2 R 7.574963866149034E-01 S**2 after annihilation R 7.500361276853948E-01 RMS Force R 3.898391101389099E-05 RMS Density R 7.482936639225282E-10 Atomic numbers I N= 15 6 6 6 6 6 7 1 1 1 1 1 1 1 1 1 Nuclear charges R N= 15 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 7.00000000E+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 1.00000000E+00 Current cartesian coordinates R N= 45 -1.09031941E-01 9.54575641E-02 -5.09830733E-01 9.41767177E-02 1.39481407E-01 2.15804495E+00 2.51594530E+00 3.77977182E-02 3.26816741E+00 4.71313263E+00 -1.05803272E-01 1.76587560E+00 4.46130001E+00 -1.45650448E-01 -8.99018616E-01 2.08888067E+00 -4.23512760E-02 -1.72577788E+00 2.69144859E+00 7.03490926E-02 5.31327656E+00 -1.87333385E+00 1.64267239E-01 -1.55502538E+00 -1.62472089E+00 2.50329003E-01 3.27072275E+00 6.59631456E+00 -1.85963469E-01 2.57355192E+00 6.02563129E+00 -2.49103576E-01 -2.22583203E+00 1.69954057E+00 6.14582825E-01 -6.60960882E+00 1.59636601E+00 -7.96176656E-01 -6.58889355E+00 9.30790369E+00 -4.60581959E-01 -5.24244283E+00 9.73414339E+00 6.57553273E-01 -4.49977257E+00 Atom Types C N= 15 Int Atom Types I N= 15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Force Field I 0 MM charges R N= 15 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= 15 12 12 12 12 12 14 1 1 1 1 1 1 1 1 1 Real atomic weights R N= 15 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.40030740E+01 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.00782504E+00 Atom residue info I N= 15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom fragment info I N= 15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom residue num I N= 15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Nuclear spins I N= 15 0 0 0 0 0 2 1 1 1 1 1 1 1 1 1 Nuclear ZEff R N= 15 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -4.55000000E+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 -1.00000000E+00 Nuclear QMom R N= 15 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.04400000E+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= 15 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.03761000E-01 2.79284600E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 MicOpt I N= 15 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 Constraint Structure R N= 45 -1.09031941E-01 9.54575641E-02 -5.09830733E-01 9.41767177E-02 1.39481407E-01 2.15804495E+00 2.51594530E+00 3.77977182E-02 3.26816741E+00 4.71313263E+00 -1.05803272E-01 1.76587560E+00 4.46130001E+00 -1.45650448E-01 -8.99018616E-01 2.08888067E+00 -4.23512760E-02 -1.72577788E+00 2.69144859E+00 7.03490926E-02 5.31327656E+00 -1.87333385E+00 1.64267239E-01 -1.55502538E+00 -1.62472089E+00 2.50329003E-01 3.27072275E+00 6.59631456E+00 -1.85963469E-01 2.57355192E+00 6.02563129E+00 -2.49103576E-01 -2.22583203E+00 1.69954057E+00 6.14582825E-01 -6.60960882E+00 1.59636601E+00 -7.96176656E-01 -6.58889355E+00 9.30790369E+00 -4.60581959E-01 -5.24244283E+00 9.73414339E+00 6.57553273E-01 -4.49977257E+00 ONIOM Charges I N= 16 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ONIOM Multiplicities I N= 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Layers I N= 15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Modifiers I N= 15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Modified Types C N= 15 Int Atom Modified Types I N= 15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Link Atoms I N= 15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Modified MM Charges R N= 15 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= 60 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 3 NBond I N= 15 3 3 3 3 3 2 1 1 1 1 1 1 1 1 1 IBond I N= 45 2 6 8 1 3 9 2 4 7 3 5 10 4 6 11 1 5 0 3 0 0 1 0 0 2 0 0 4 0 0 5 0 0 13 0 0 12 0 0 15 0 0 14 0 0 RBond R N= 45 1.50000000E+00 1.50000000E+00 1.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 1.50000000E+00 1.50000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 Shell types I N= 48 0 0 0 1 1 0 0 0 1 1 0 0 0 1 1 0 0 0 1 1 0 0 0 1 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Number of primitives per shell I N= 48 7 2 1 4 1 7 2 1 4 1 7 2 1 4 1 7 2 1 4 1 7 2 1 4 1 7 2 1 4 1 3 1 3 1 3 1 3 1 3 1 3 1 3 1 3 1 3 1 Shell to atom map I N= 48 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 Primitive exponents R N= 126 4.23300000E+03 6.34900000E+02 1.46100000E+02 4.25000000E+01 1.41900000E+01 5.14800000E+00 1.96700000E+00 5.14800000E+00 4.96200000E-01 1.53300000E-01 1.81600000E+01 3.98600000E+00 1.14300000E+00 3.59400000E-01 1.14600000E-01 4.23300000E+03 6.34900000E+02 1.46100000E+02 4.25000000E+01 1.41900000E+01 5.14800000E+00 1.96700000E+00 5.14800000E+00 4.96200000E-01 1.53300000E-01 1.81600000E+01 3.98600000E+00 1.14300000E+00 3.59400000E-01 1.14600000E-01 4.23300000E+03 6.34900000E+02 1.46100000E+02 4.25000000E+01 1.41900000E+01 5.14800000E+00 1.96700000E+00 5.14800000E+00 4.96200000E-01 1.53300000E-01 1.81600000E+01 3.98600000E+00 1.14300000E+00 3.59400000E-01 1.14600000E-01 4.23300000E+03 6.34900000E+02 1.46100000E+02 4.25000000E+01 1.41900000E+01 5.14800000E+00 1.96700000E+00 5.14800000E+00 4.96200000E-01 1.53300000E-01 1.81600000E+01 3.98600000E+00 1.14300000E+00 3.59400000E-01 1.14600000E-01 4.23300000E+03 6.34900000E+02 1.46100000E+02 4.25000000E+01 1.41900000E+01 5.14800000E+00 1.96700000E+00 5.14800000E+00 4.96200000E-01 1.53300000E-01 1.81600000E+01 3.98600000E+00 1.14300000E+00 3.59400000E-01 1.14600000E-01 5.90900000E+03 8.87500000E+02 2.04700000E+02 5.98400000E+01 2.00000000E+01 7.19300000E+00 2.68600000E+00 7.19300000E+00 7.00000000E-01 2.13300000E-01 2.67900000E+01 5.95600000E+00 1.70700000E+00 5.31400000E-01 1.65400000E-01 1.92406000E+01 2.89920000E+00 6.53400000E-01 1.77600000E-01 1.92406000E+01 2.89920000E+00 6.53400000E-01 1.77600000E-01 1.92406000E+01 2.89920000E+00 6.53400000E-01 1.77600000E-01 1.92406000E+01 2.89920000E+00 6.53400000E-01 1.77600000E-01 1.92406000E+01 2.89920000E+00 6.53400000E-01 1.77600000E-01 1.92406000E+01 2.89920000E+00 6.53400000E-01 1.77600000E-01 1.92406000E+01 2.89920000E+00 6.53400000E-01 1.77600000E-01 1.92406000E+01 2.89920000E+00 6.53400000E-01 1.77600000E-01 1.92406000E+01 2.89920000E+00 6.53400000E-01 1.77600000E-01 Contraction coefficients R N= 126 1.21999969E-03 9.34199761E-03 4.54519884E-02 1.54656960E-01 3.58865908E-01 4.38631888E-01 1.45917963E-01 -1.68366956E-01 1.06009072E+00 1.00000000E+00 1.85389998E-02 1.15435999E-01 3.86187996E-01 6.40113993E-01 1.00000000E+00 1.21999969E-03 9.34199761E-03 4.54519884E-02 1.54656960E-01 3.58865908E-01 4.38631888E-01 1.45917963E-01 -1.68366956E-01 1.06009072E+00 1.00000000E+00 1.85389998E-02 1.15435999E-01 3.86187996E-01 6.40113993E-01 1.00000000E+00 1.21999969E-03 9.34199761E-03 4.54519884E-02 1.54656960E-01 3.58865908E-01 4.38631888E-01 1.45917963E-01 -1.68366956E-01 1.06009072E+00 1.00000000E+00 1.85389998E-02 1.15435999E-01 3.86187996E-01 6.40113993E-01 1.00000000E+00 1.21999969E-03 9.34199761E-03 4.54519884E-02 1.54656960E-01 3.58865908E-01 4.38631888E-01 1.45917963E-01 -1.68366956E-01 1.06009072E+00 1.00000000E+00 1.85389998E-02 1.15435999E-01 3.86187996E-01 6.40113993E-01 1.00000000E+00 1.21999969E-03 9.34199761E-03 4.54519884E-02 1.54656960E-01 3.58865908E-01 4.38631888E-01 1.45917963E-01 -1.68366956E-01 1.06009072E+00 1.00000000E+00 1.85389998E-02 1.15435999E-01 3.86187996E-01 6.40113993E-01 1.00000000E+00 1.18999955E-03 9.09899654E-03 4.41449832E-02 1.50463943E-01 3.56740864E-01 4.46532830E-01 1.45602945E-01 -1.60405033E-01 1.05821522E+00 1.00000000E+00 1.82539982E-02 1.16460989E-01 3.90177962E-01 6.37101939E-01 1.00000000E+00 3.28280770E-02 2.31208542E-01 8.17239916E-01 1.00000000E+00 3.28280770E-02 2.31208542E-01 8.17239916E-01 1.00000000E+00 3.28280770E-02 2.31208542E-01 8.17239916E-01 1.00000000E+00 3.28280770E-02 2.31208542E-01 8.17239916E-01 1.00000000E+00 3.28280770E-02 2.31208542E-01 8.17239916E-01 1.00000000E+00 3.28280770E-02 2.31208542E-01 8.17239916E-01 1.00000000E+00 3.28280770E-02 2.31208542E-01 8.17239916E-01 1.00000000E+00 3.28280770E-02 2.31208542E-01 8.17239916E-01 1.00000000E+00 3.28280770E-02 2.31208542E-01 8.17239916E-01 1.00000000E+00 Coordinates of each shell R N= 144 -1.09031941E-01 9.54575641E-02 -5.09830733E-01 -1.09031941E-01 9.54575641E-02 -5.09830733E-01 -1.09031941E-01 9.54575641E-02 -5.09830733E-01 -1.09031941E-01 9.54575641E-02 -5.09830733E-01 -1.09031941E-01 9.54575641E-02 -5.09830733E-01 9.41767177E-02 1.39481407E-01 2.15804495E+00 9.41767177E-02 1.39481407E-01 2.15804495E+00 9.41767177E-02 1.39481407E-01 2.15804495E+00 9.41767177E-02 1.39481407E-01 2.15804495E+00 9.41767177E-02 1.39481407E-01 2.15804495E+00 2.51594530E+00 3.77977182E-02 3.26816741E+00 2.51594530E+00 3.77977182E-02 3.26816741E+00 2.51594530E+00 3.77977182E-02 3.26816741E+00 2.51594530E+00 3.77977182E-02 3.26816741E+00 2.51594530E+00 3.77977182E-02 3.26816741E+00 4.71313263E+00 -1.05803272E-01 1.76587560E+00 4.71313263E+00 -1.05803272E-01 1.76587560E+00 4.71313263E+00 -1.05803272E-01 1.76587560E+00 4.71313263E+00 -1.05803272E-01 1.76587560E+00 4.71313263E+00 -1.05803272E-01 1.76587560E+00 4.46130001E+00 -1.45650448E-01 -8.99018616E-01 4.46130001E+00 -1.45650448E-01 -8.99018616E-01 4.46130001E+00 -1.45650448E-01 -8.99018616E-01 4.46130001E+00 -1.45650448E-01 -8.99018616E-01 4.46130001E+00 -1.45650448E-01 -8.99018616E-01 2.08888067E+00 -4.23512760E-02 -1.72577788E+00 2.08888067E+00 -4.23512760E-02 -1.72577788E+00 2.08888067E+00 -4.23512760E-02 -1.72577788E+00 2.08888067E+00 -4.23512760E-02 -1.72577788E+00 2.08888067E+00 -4.23512760E-02 -1.72577788E+00 2.69144859E+00 7.03490926E-02 5.31327656E+00 2.69144859E+00 7.03490926E-02 5.31327656E+00 -1.87333385E+00 1.64267239E-01 -1.55502538E+00 -1.87333385E+00 1.64267239E-01 -1.55502538E+00 -1.62472089E+00 2.50329003E-01 3.27072275E+00 -1.62472089E+00 2.50329003E-01 3.27072275E+00 6.59631456E+00 -1.85963469E-01 2.57355192E+00 6.59631456E+00 -1.85963469E-01 2.57355192E+00 6.02563129E+00 -2.49103576E-01 -2.22583203E+00 6.02563129E+00 -2.49103576E-01 -2.22583203E+00 1.69954057E+00 6.14582825E-01 -6.60960882E+00 1.69954057E+00 6.14582825E-01 -6.60960882E+00 1.59636601E+00 -7.96176656E-01 -6.58889355E+00 1.59636601E+00 -7.96176656E-01 -6.58889355E+00 9.30790369E+00 -4.60581959E-01 -5.24244283E+00 9.30790369E+00 -4.60581959E-01 -5.24244283E+00 9.73414339E+00 6.57553273E-01 -4.49977257E+00 9.73414339E+00 6.57553273E-01 -4.49977257E+00 Alpha Orbital Energies R N= 72 -1.46624085E+01 -1.04815385E+01 -1.04805413E+01 -1.04348511E+01 -1.04348062E+01 -1.04300976E+01 -1.23990143E+00 -1.02987970E+00 -1.02333935E+00 -8.82026432E-01 -8.54128405E-01 -7.73782467E-01 -7.28345164E-01 -6.92037340E-01 -6.74760103E-01 -6.61788512E-01 -6.43151498E-01 -6.00646202E-01 -5.87853981E-01 -5.65158457E-01 -5.37192012E-01 -5.19026207E-01 -4.93318204E-01 -2.63712093E-01 -2.42489407E-01 -9.76482763E-02 -5.78990905E-02 -4.03902101E-02 -3.66056001E-02 -3.26504548E-02 -2.26629740E-02 -1.10795192E-02 -6.15557383E-03 1.65035223E-02 4.15139854E-02 7.83385011E-02 9.52560582E-02 9.59214412E-02 1.06232924E-01 1.59020835E-01 1.64756478E-01 1.69162438E-01 1.74579797E-01 1.85194398E-01 2.16034299E-01 2.27575165E-01 2.43898901E-01 2.60956911E-01 2.84669965E-01 3.06153885E-01 3.77145514E-01 4.25086257E-01 4.26399599E-01 4.26823474E-01 4.47834062E-01 4.87611174E-01 4.98982008E-01 5.72880472E-01 5.97556149E-01 6.76825826E-01 8.54224259E-01 8.71248824E-01 8.88560425E-01 9.18398517E-01 9.68960121E-01 1.00804122E+00 1.02810298E+00 1.02917167E+00 1.05817649E+00 1.17533428E+00 1.21954160E+00 1.39319868E+00 Beta Orbital Energies R N= 72 -1.46429600E+01 -1.04818355E+01 -1.04808286E+01 -1.04330534E+01 -1.04330078E+01 -1.04307763E+01 -1.21128344E+00 -1.02080899E+00 -1.01688998E+00 -8.73238367E-01 -8.44344271E-01 -7.53268572E-01 -7.21185048E-01 -6.85370028E-01 -6.66477667E-01 -6.47679948E-01 -6.13916270E-01 -5.97070740E-01 -5.81735961E-01 -5.64184292E-01 -5.12590271E-01 -4.93746371E-01 -3.92491670E-01 -2.56204322E-01 -2.42427230E-01 -9.41441242E-02 -5.17487417E-02 -3.89103106E-02 -3.48471527E-02 -3.10406892E-02 -2.05092639E-02 -8.70608448E-03 -4.75410327E-03 2.20300358E-02 4.49056109E-02 7.99793008E-02 9.47289431E-02 9.92758528E-02 1.08150363E-01 1.58776255E-01 1.67263128E-01 1.68422629E-01 1.77575221E-01 1.93235397E-01 2.19863284E-01 2.28092429E-01 2.54776309E-01 2.61734890E-01 3.00354922E-01 3.15397332E-01 3.79069495E-01 4.28713890E-01 4.30209540E-01 4.37609709E-01 4.52308413E-01 4.96576833E-01 5.17664329E-01 5.74076525E-01 6.10110187E-01 6.84981921E-01 8.56297613E-01 8.71874310E-01 8.89817629E-01 9.20081727E-01 9.72818680E-01 1.01212584E+00 1.03314394E+00 1.03449213E+00 1.05904168E+00 1.17953187E+00 1.23214633E+00 1.40541689E+00 Alpha MO coefficients R N= 5184 7.55182102E-05 1.84968766E-05 2.24766792E-03 1.97860801E-04 -1.06353023E-05 1.17111939E-05 3.99175482E-03 -1.98768589E-04 4.21372750E-04 -2.04529079E-06 7.59267369E-07 -1.49062387E-03 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1.80637837E-01 -1.53903866E+00 5.38059493E-02 -1.98846204E+00 2.46098680E-03 3.38487751E-01 -1.19924357E+00 -2.01263533E-01 1.39016194E-02 -9.69700108E-02 -1.29632242E+00 3.85399084E-02 -9.79218669E-02 -2.17284291E-02 1.50049353E+00 -3.44363610E+00 9.12962760E-03 -5.93721959E-03 -4.32900983E-02 -2.08200663E-01 1.23611953E-02 -7.44449716E-01 8.11169665E-01 -3.24442467E+00 -1.64053246E-02 6.54971072E-01 -5.75975459E-01 1.80577251E+00 -5.43228790E-01 1.65875072E+00 -9.45557695E-02 9.08175548E-01 1.32495020E-02 -6.36255928E-02 1.18886085E-02 -6.02851554E-02 1.36342967E-01 -2.36105717E-01 -1.35678095E-01 2.26249238E-01 1.15511838E-02 2.57563068E-02 -2.11779390E+00 -1.76337521E-01 9.53187454E-03 6.84349274E-03 -2.89199505E+00 1.26929102E-01 -1.11124971E+00 -2.82349321E-02 -5.85052537E-01 3.55506524E+00 -1.58943669E-02 9.92650661E-04 2.88376255E-03 3.16734736E+00 -1.92671000E-01 -1.41213033E+00 3.05284882E-02 7.92176793E-01 -4.87717557E+00 -4.75964389E-04 2.94562787E-04 1.45963101E-02 2.58045157E-01 4.70785027E-02 2.84836523E+00 -2.83445182E-02 -5.85399196E-01 3.53981464E+00 1.84495004E-02 -4.58278451E-04 -1.42751498E-03 -3.40939179E+00 1.52504959E-01 -8.86957441E-01 1.13655947E-02 4.24727512E-02 -2.22250714E+00 1.77512258E-01 -1.09261744E-02 -2.55638665E-02 2.67555860E+00 -1.58797387E-01 -1.55291900E+00 1.52706039E-02 -1.68577935E+00 5.08452371E+00 -2.60680516E-03 7.22459370E-04 -2.37084092E-02 1.24775060E-01 1.45891013E-02 1.20937768E+00 5.57319389E-01 -1.56352542E+00 4.78233771E-01 -1.98461038E+00 -5.91297886E-01 1.99801907E+00 -5.96448728E-01 2.03689842E+00 4.58319118E-01 -1.92251184E+00 5.30897495E-02 -2.57492827E-02 5.23917247E-02 -2.45705391E-02 3.99510407E-03 6.89032644E-03 2.07654916E-02 -5.04377316E-02 Total SCF Density R N= 2628 2.07754239E+00 -1.55242365E-01 3.99493450E-01 -1.73131990E-01 3.08952122E-01 3.01288076E-01 2.24719856E-02 -5.02502032E-02 1.66380590E-02 5.65589398E-01 -1.36343686E-03 2.93116809E-03 -1.15256315E-03 -6.75615193E-04 5.18828112E-01 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-2.71102804E-06 1.29066571E-04 -1.46704755E-05 -7.66214942E-05 1.18597853E-03 4.69156415E-05 -8.00219594E-05 -4.12823004E-04 3.32009030E-05 -4.12740709E-04 7.42471867E-06 2.34443352E-06 -5.48495756E-06 -1.12709280E-05 -8.94026171E-06 -3.55396753E-05 -5.00989435E-06 -3.61432227E-06 -3.14829210E-06 1.33903737E-05 2.00350769E-05 -2.69918869E-05 -4.44165782E-04 1.02028133E-04 2.59261396E-04 -5.81923023E-07 5.94309463E-05 2.51356028E-05 1.34816225E-06 -6.10895263E-05 2.34208217E-05 -5.93198946E-02 -1.56302186E-01 -1.04086390E-01 5.87572828E-02 1.56127883E-01 1.04391629E-01 Dipole Moment R N= 3 2.34628404E+00 -4.26751758E-03 3.61273016E-01 Dipole Derivatives R N= 135 -1.02307099E-01 9.02871120E-03 4.90421320E-03 1.51256721E-02 5.87438932E-02 -6.57591852E-04 3.50282169E-01 -1.84137652E-02 -1.08508859E-02 -4.69128568E-02 -3.05445393E-03 -1.98298289E-02 -9.32696635E-03 -8.91741492E-02 6.15171449E-03 -3.53769690E-01 2.19945606E-02 1.27461240E-01 1.01171428E-01 -5.26802758E-03 2.06831188E-03 -5.08443844E-03 -6.35035843E-03 2.50669257E-03 3.09102381E-03 4.31126424E-03 1.43371322E-01 2.13053662E-02 -6.30414656E-03 4.15727164E-02 3.83324156E-05 -9.02008064E-02 7.97687299E-04 3.71408253E-01 -1.81875548E-02 6.12737324E-02 -2.09192662E-01 1.25467958E-02 4.80384591E-02 9.52041397E-03 6.26257982E-02 -7.92616658E-04 -3.18347359E-01 1.90623455E-02 4.08738354E-02 3.75840703E-01 -1.72260735E-02 -2.11314503E-02 -1.92403359E-02 2.06544098E-02 2.49455902E-03 -1.36398424E-03 1.82473859E-04 1.98223394E-01 1.37460109E-01 2.12120245E-03 -2.61131945E-03 2.07184435E-03 1.83384385E-01 -1.21327142E-03 -2.72687284E-03 -1.47621595E-03 1.05647470E-01 2.19409163E-01 3.98950663E-04 -4.94063508E-03 1.96974047E-04 2.20935839E-01 -1.94407999E-03 1.28894863E-02 -2.43019067E-03 1.53771646E-01 1.13142271E-01 2.78786558E-03 -4.40843796E-02 3.79152877E-03 1.79796221E-01 5.19849256E-05 1.71297889E-02 -2.23396800E-03 1.03293771E-01 1.15759873E-01 3.07191360E-03 4.02649199E-02 2.75621213E-03 1.78415107E-01 -4.75197259E-03 -1.68508125E-02 1.12573702E-03 9.76818720E-02 2.98710782E-01 1.14058296E-05 -6.97225867E-02 1.88221699E-03 2.05606543E-01 -1.10794748E-02 -8.95573069E-02 -9.41411792E-03 1.95826503E-01 9.28889461E-03 -3.89914373E-03 -3.16887196E-02 -2.67603966E-02 2.34049448E-02 -2.91767414E-01 -1.32395004E-02 -4.75856373E-02 -9.44857958E-02 1.38181306E-02 5.61920372E-03 1.09717884E-02 2.82106489E-02 2.86910436E-02 2.89085271E-01 -7.52854952E-03 4.56326885E-02 -1.04943831E-01 -5.55219257E-02 -3.63100545E-02 1.42282775E-02 -5.44358820E-02 8.22794564E-03 3.97361214E-02 7.12913796E-04 2.88829558E-02 3.42493190E-02 8.02782369E-03 3.64758510E-02 3.19602331E-02 5.12541756E-02 1.52391831E-02 -2.86176100E-02 4.78704411E-02 -2.14505757E-02 -5.13935921E-02 Polarizability R N= 6 6.83587580E+01 -5.61389474E-01 2.96433485E+01 -1.87899757E-01 2.95733963E+00 7.46891590E+01 Polarizability Derivatives R N= 270 3.84814227E-01 -2.02941147E-01 -5.81102594E-01 -1.93295611E-01 -1.43142586E-02 5.52051278E+00 -5.11784925E-01 -3.41829090E+00 3.31371261E-01 2.40629870E-02 -1.78727624E+00 -7.00472419E-02 -5.08609566E+00 4.04782623E-01 1.03643020E+00 1.13253810E+00 8.78921270E-03 4.13834661E+00 4.08649350E-01 -1.45286836E-01 1.06134858E+00 2.13231010E-01 6.60597433E-02 -1.04422421E+00 -3.35215527E-01 -3.46177813E+00 3.89889841E-01 2.16383555E-01 2.30913853E+00 9.63090833E-02 3.88419886E+00 -9.32175034E-02 5.12727901E-02 1.44128468E+00 -4.81431854E-02 5.63678230E+00 -6.70838945E-01 -3.25068859E-02 -1.04760511E-01 -3.48172486E+00 3.81410397E-01 1.94981098E-01 1.02287419E-01 2.55233401E-01 1.03041817E-01 3.34877755E-01 3.35962959E+00 -2.44182803E-01 1.25671993E+00 -1.49342864E-01 -1.24395843E+00 -2.00684996E-01 -1.00689715E-01 -4.57132062E+00 9.46438583E-01 1.47123855E-01 -1.02677224E+00 2.28117733E-02 1.24549869E-01 1.88646499E+00 4.08928449E-01 3.81101495E+00 -3.09141677E-01 -3.36939118E-02 1.60076955E+00 -1.14808106E-01 3.21112072E+00 -2.60316487E-01 2.60199577E-01 -1.06672882E+00 1.34884731E-01 5.69930319E+00 -4.95598290E+00 1.21919446E-01 7.86995264E-01 1.11181353E+00 -9.72174230E-02 -4.97097838E+00 4.38641024E-01 2.90874053E+00 -4.62342586E-01 -2.43289802E-01 -2.25965572E+00 5.02012177E-01 -4.52157644E+00 3.04420957E-01 8.83828608E-01 4.86426714E-01 1.65078054E-02 5.13313765E+00 2.08839537E+00 -1.35794763E-03 -7.26808002E-02 4.12984646E-01 -2.68279377E-01 -3.42273257E+00 -6.84463323E-02 -2.14043410E-01 -6.49727139E-02 -2.05681782E-01 -2.60165704E+00 -4.20442029E-01 1.43691074E+00 -1.11793119E-01 -6.39348550E-01 -4.07250997E+00 -2.62144157E-01 -3.81493536E+01 3.54610441E-01 2.48302722E-02 5.90008962E-02 1.62596192E+00 1.35765342E-02 7.74554968E-01 4.39641159E-03 1.35953060E-01 5.47962189E-02 1.21099880E-02 1.67247747E+00 1.49661945E-01 7.61399428E-01 6.49174155E-03 6.66884450E-01 8.10168032E-01 1.42163184E-01 1.22660438E+01 -8.22951619E+00 3.09158859E-01 -5.88407229E-01 -2.35404382E+00 1.06021741E-01 -1.14616769E+00 3.07669459E-01 -6.82715655E-01 8.06498372E-02 7.64379929E-02 1.41052503E-02 1.23010210E-02 -3.08375931E+00 9.76286183E-02 -5.03503308E-01 -2.66723964E+00 1.14821126E-01 -1.01845481E+00 -7.17299849E+00 3.76833558E-01 -7.30642734E-01 4.29080697E+00 -2.71174034E-01 -3.63085395E+00 3.72165766E-01 -8.38869525E-01 1.38440687E-01 -2.48904876E-01 1.80450959E-01 2.36945647E-01 3.24482478E+00 -1.83924285E-01 3.09711969E-01 -2.60509564E+00 1.94369500E-01 3.97816489E+00 8.86457052E+00 -3.61696522E-01 7.52535922E-01 3.78099470E+00 -1.74567569E-01 2.81828466E+00 -3.40982757E-01 8.24290798E-01 -1.30229234E-01 -1.70198751E-01 5.45014379E-02 -9.23111082E-02 2.66774114E+00 -1.00269402E-01 1.79584805E-01 1.82756527E+00 -6.86605159E-02 2.71535427E+00 9.53599473E+00 -1.96696582E-01 4.34346854E-01 -4.86049210E+00 -3.03915901E-02 2.82515810E+00 -1.63694040E-01 3.93822530E-01 -1.30914455E-01 6.26173996E-02 1.14574156E-01 -5.79846382E-02 -5.69965665E+00 5.86252164E-02 -5.21091830E-01 4.73977740E+00 -5.62967816E-02 -2.82515593E+00 3.31879382E-01 3.15623194E+00 -7.98741458E-02 -7.77521286E-01 6.56024982E-02 2.12327667E+00 4.77623868E-01 -8.68335746E-03 4.96789696E+00 2.11219760E+00 -1.02737451E+00 2.23340229E+01 1.45475742E-01 5.28869508E-02 -1.87697674E-01 6.66418558E-01 3.80447060E+00 3.06000454E+00 -6.08910921E-01 -3.18161043E+00 1.82349060E-02 -9.84686949E-01 -1.11188492E-01 -1.11878240E+00 -4.82307576E-01 -2.17625998E-01 -5.02383585E+00 -2.12161936E+00 -1.26698450E+00 -2.22022480E+01 1.34244566E-01 -9.95081424E-02 -2.33741828E-01 2.12098516E-01 -3.72796668E+00 3.95880901E+00 -3.80455898E+00 -3.10494641E+00 5.61878178E-01 -6.80237464E-01 6.57571433E-01 -2.79164260E-01 -2.48257076E+00 -5.03205589E-01 -4.94357776E+00 1.96020071E+00 -1.28260642E+00 -5.83272003E-01 -5.92402705E-01 4.65630003E-01 6.80411477E-01 -4.14207410E-02 -2.61283538E+00 -4.19006539E+00 2.52745382E+00 3.09094483E+00 -4.90100350E-01 1.87339754E+00 -4.47659472E-01 -5.30329808E-01 2.27328952E+00 1.01615729E+00 4.99892766E+00 -1.77549951E+00 9.19907483E-01 4.54043138E-01 2.24085487E+00 -3.92094309E-01 -7.38982253E-01 -6.62597473E-01 2.46073026E+00 4.16840410E+00 HyperPolarizability R N= 10 -1.23709479E+02 -3.54864746E+00 -1.18793108E+00 -2.85868933E-01 6.84240186E+01 3.49133662E+00 -9.23090087E+00 3.57504359E+01 3.02805192E+00 8.68272218E+02 Anisotropic Hyperfine tensors R N= 90 1.49044522E-02 -7.85432282E-03 -1.11212199E-01 -6.68203913E-02 7.75606765E-03 9.63077467E-02 -6.98126060E-02 1.60006836E-03 -3.59586671E-02 -6.71333155E-03 3.64525987E-03 1.05771273E-01 1.72753445E-02 -3.50259941E-03 -5.10715491E-02 1.35135655E-03 1.58348650E-03 3.37962047E-02 -6.32192467E-02 2.08922405E-03 -3.65264330E-02 3.56772766E-02 8.53605279E-04 9.97456797E-02 3.76434151E-02 -5.92252597E-03 -1.11732495E-01 7.55994400E-02 9.54224121E-05 7.40890797E-02 -9.70315836E-01 1.45293670E-02 -7.75053309E-01 2.33210870E-01 3.70397816E-02 1.74536915E+00 5.26456707E-04 -1.92957996E-04 -3.31572961E-03 1.95789771E-04 1.26645440E-04 2.78927290E-03 2.70370588E-02 -2.22428706E-03 -1.40356620E-02 -5.50059921E-03 3.03038173E-04 -1.30013967E-02 7.77946485E-03 -9.98857739E-04 -8.31204218E-03 -9.01057843E-03 6.46365798E-04 5.32577322E-04 1.06418206E-02 -8.25435976E-04 -8.39844993E-03 7.36562577E-03 -2.52248834E-04 -2.24337071E-03 2.79301602E-02 -2.13011421E-03 -1.41345653E-02 -1.64991022E-03 8.65890395E-05 -1.37955949E-02 -1.26003296E-02 5.93152948E-04 -7.08001302E-04 2.11035562E-03 -3.46620715E-03 1.33083309E-02 -1.24905814E-02 1.23917865E-03 -5.77598118E-04 2.61200729E-03 3.57976851E-03 1.30681795E-02 2.70308547E-03 -1.56422302E-04 -1.97405234E-03 -2.21348523E-03 3.17591039E-04 -7.29033134E-04 2.93941306E-03 6.76844926E-04 -1.81862102E-03 -1.71342698E-03 -3.99942979E-05 -1.12079203E-03 Isotropic Hyperfine splittings R N= 15 -1.62161969E-02 3.15302911E-02 -1.29291417E-02 3.22193603E-02 -1.53364595E-02 4.49714147E-01 5.11623606E-03 1.67200246E-02 5.77681124E-03 5.70862845E-03 1.70736848E-02 9.41908793E-03 9.43538725E-03 3.72579248E-04 3.67161414E-04 QEq coupling tensors R N= 90 2.55399470E-02 -1.52940194E-03 -1.03222346E-01 2.38373310E-01 -8.65387065E-03 7.76823991E-02 2.18314871E-01 -2.29472527E-02 -1.94965919E-01 -8.02755548E-02 7.41347717E-03 -2.33489524E-02 7.35854821E-02 -2.05559127E-02 -3.31889094E-01 1.61813630E-02 1.12696956E-02 2.58303612E-01 2.36817996E-01 -2.13191211E-02 -1.93837831E-01 3.53425368E-02 1.37982224E-03 -4.29801653E-02 -4.68162111E-02 -7.66471561E-03 -1.09669495E-01 -2.21838866E-01 1.59657664E-02 1.56485706E-01 -1.03993540E-01 2.55592263E-02 3.97625599E-01 -1.45158464E-02 -1.21953998E-02 -2.93632059E-01 1.45058275E-01 8.67303299E-05 1.62126867E-01 -3.91531797E-02 -7.55014642E-03 -3.07185141E-01 -1.97927109E-01 1.46027843E-02 1.65536091E-01 -1.96836168E-01 7.31976665E-03 3.23910181E-02 -1.76965489E-01 2.19101037E-02 1.65764398E-01 2.08897362E-01 -1.39031801E-02 1.12010906E-02 -2.41834122E-01 1.75598529E-02 1.66532472E-01 -1.66140682E-01 6.67626049E-03 7.53016503E-02 -1.23845046E-01 1.86155643E-02 1.62123141E-01 2.19770637E-01 -1.52028971E-02 -3.82780950E-02 1.77175482E-01 -3.91864595E-02 -3.55226942E-01 4.41730685E-04 7.70499069E-03 1.78051460E-01 1.77158486E-01 -3.91469764E-02 -3.55208242E-01 5.12356500E-04 7.96640413E-03 1.78049756E-01 1.31070534E-01 -1.32385600E-01 -1.60854559E-01 -8.44884653E-02 -2.30294950E-01 2.97840253E-02 1.30638905E-01 -1.32847766E-01 -1.60753211E-01 -8.45170497E-02 -2.29584065E-01 3.01143060E-02 Mulliken Charges R N= 15 -1.90975447E-01 -1.20850981E-01 -9.78631605E-02 -1.23522965E-01 -1.85788193E-01 1.11640036E-01 3.05238892E-01 3.26035578E-01 3.03287442E-01 3.01670775E-01 3.14495839E-01 2.00537884E-02 1.98688047E-02 5.83147635E-03 1.08781158E-02 Optimization MaxStp I 2 Optimization Job offset I 0 Optimization Num results per geometry I 2 Optimization Num geometry variables I 45 Opt point 1 Results for each geome R N= 2 -2.50264347E+02 0.00000000E+00 Opt point 1 Geometries R N= 45 -1.09031941E-01 9.54575641E-02 -5.09830733E-01 9.41767177E-02 1.39481407E-01 2.15804495E+00 2.51594530E+00 3.77977182E-02 3.26816741E+00 4.71313263E+00 -1.05803272E-01 1.76587560E+00 4.46130001E+00 -1.45650448E-01 -8.99018616E-01 2.08888067E+00 -4.23512760E-02 -1.72577788E+00 2.69144859E+00 7.03490926E-02 5.31327656E+00 -1.87333385E+00 1.64267239E-01 -1.55502538E+00 -1.62472089E+00 2.50329003E-01 3.27072275E+00 6.59631456E+00 -1.85963469E-01 2.57355192E+00 6.02563129E+00 -2.49103576E-01 -2.22583203E+00 1.69954057E+00 6.14582825E-01 -6.60960882E+00 1.59636601E+00 -7.96176656E-01 -6.58889355E+00 9.30790369E+00 -4.60581959E-01 -5.24244283E+00 9.73414339E+00 6.57553273E-01 -4.49977257E+00 Opt point 1 Gradient at each geome R N= 45 8.68287591E-05 1.67182690E-05 -1.08800148E-04 -1.41037484E-05 7.16946065E-06 4.10122533E-05 -1.99430861E-05 2.93630670E-05 -4.52198180E-06 3.51185948E-05 -1.98482259E-05 -1.31292099E-05 -1.26195000E-05 8.35021842E-05 2.99458682E-05 -5.99222323E-05 -5.23104579E-05 1.20157188E-05 3.40739021E-06 -2.88807938E-06 -4.79271720E-07 -1.83908907E-05 4.92468015E-07 2.33972085E-05 -5.24043694E-07 2.29746953E-06 -5.37470296E-06 -5.55976580E-06 9.52415512E-07 7.65008632E-06 1.01106670E-05 -1.19458364E-04 1.37928513E-05 1.07179632E-05 -4.38274809E-05 8.69820489E-06 -7.46822538E-07 4.61329510E-05 2.84718666E-06 -2.91625144E-06 8.06217133E-05 -3.41644075E-05 -1.14570334E-05 -2.89173906E-05 2.71103437E-05 Optimization Number of geometries I N= 1 1