pyridine4Hm1 Freq UB3LYP LANL2DZ Number of atoms I 15 Charge I -1 Multiplicity I 2 Number of electrons I 47 Number of alpha electrons I 24 Number of beta electrons I 23 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 70 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 2.006441532597185E+00 SCF Energy R -2.505607458481613E+02 Total Energy R -2.505607458481613E+02 S**2 R 7.610518469080994E-01 S**2 after annihilation R 7.500478833947999E-01 RMS Force R 8.747095251289078E-05 RMS Density R 8.530461715488702E-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 1.19631149E+00 -9.95126973E-01 -9.34482086E-01 5.80838490E-01 -1.04954492E+00 1.61994505E+00 2.29253104E+00 -2.13388694E-02 3.48393281E+00 4.60886710E+00 1.02718453E+00 2.48590666E+00 5.08030958E+00 1.00835356E+00 -9.94781763E-02 3.44128234E+00 1.56382323E-02 -1.94844476E+00 1.86782215E+00 -3.63665709E-02 5.49557145E+00 -1.08642348E-01 -1.77564598E+00 -2.33136553E+00 -1.21882547E+00 -1.88265392E+00 2.19770728E+00 6.01806222E+00 1.84819090E+00 3.75354437E+00 6.83600976E+00 1.80492728E+00 -8.38573646E-01 3.00930484E+00 2.39277697E+00 -5.78571377E+00 2.85266269E+00 3.13862564E+00 -6.99418257E+00 5.41227545E+00 -2.34510192E+00 -5.28415183E+00 6.04888743E+00 -3.08573049E+00 -6.32677849E+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 1.19631149E+00 -9.95126973E-01 -9.34482086E-01 5.80838490E-01 -1.04954492E+00 1.61994505E+00 2.29253104E+00 -2.13388694E-02 3.48393281E+00 4.60886710E+00 1.02718453E+00 2.48590666E+00 5.08030958E+00 1.00835356E+00 -9.94781763E-02 3.44128234E+00 1.56382323E-02 -1.94844476E+00 1.86782215E+00 -3.63665709E-02 5.49557145E+00 -1.08642348E-01 -1.77564598E+00 -2.33136553E+00 -1.21882547E+00 -1.88265392E+00 2.19770728E+00 6.01806222E+00 1.84819090E+00 3.75354437E+00 6.83600976E+00 1.80492728E+00 -8.38573646E-01 3.00930484E+00 2.39277697E+00 -5.78571377E+00 2.85266269E+00 3.13862564E+00 -6.99418257E+00 5.41227545E+00 -2.34510192E+00 -5.28415183E+00 6.04888743E+00 -3.08573049E+00 -6.32677849E+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 1.19631149E+00 -9.95126973E-01 -9.34482086E-01 1.19631149E+00 -9.95126973E-01 -9.34482086E-01 1.19631149E+00 -9.95126973E-01 -9.34482086E-01 1.19631149E+00 -9.95126973E-01 -9.34482086E-01 1.19631149E+00 -9.95126973E-01 -9.34482086E-01 5.80838490E-01 -1.04954492E+00 1.61994505E+00 5.80838490E-01 -1.04954492E+00 1.61994505E+00 5.80838490E-01 -1.04954492E+00 1.61994505E+00 5.80838490E-01 -1.04954492E+00 1.61994505E+00 5.80838490E-01 -1.04954492E+00 1.61994505E+00 2.29253104E+00 -2.13388694E-02 3.48393281E+00 2.29253104E+00 -2.13388694E-02 3.48393281E+00 2.29253104E+00 -2.13388694E-02 3.48393281E+00 2.29253104E+00 -2.13388694E-02 3.48393281E+00 2.29253104E+00 -2.13388694E-02 3.48393281E+00 4.60886710E+00 1.02718453E+00 2.48590666E+00 4.60886710E+00 1.02718453E+00 2.48590666E+00 4.60886710E+00 1.02718453E+00 2.48590666E+00 4.60886710E+00 1.02718453E+00 2.48590666E+00 4.60886710E+00 1.02718453E+00 2.48590666E+00 5.08030958E+00 1.00835356E+00 -9.94781763E-02 5.08030958E+00 1.00835356E+00 -9.94781763E-02 5.08030958E+00 1.00835356E+00 -9.94781763E-02 5.08030958E+00 1.00835356E+00 -9.94781763E-02 5.08030958E+00 1.00835356E+00 -9.94781763E-02 3.44128234E+00 1.56382323E-02 -1.94844476E+00 3.44128234E+00 1.56382323E-02 -1.94844476E+00 3.44128234E+00 1.56382323E-02 -1.94844476E+00 3.44128234E+00 1.56382323E-02 -1.94844476E+00 3.44128234E+00 1.56382323E-02 -1.94844476E+00 1.86782215E+00 -3.63665709E-02 5.49557145E+00 1.86782215E+00 -3.63665709E-02 5.49557145E+00 -1.08642348E-01 -1.77564598E+00 -2.33136553E+00 -1.08642348E-01 -1.77564598E+00 -2.33136553E+00 -1.21882547E+00 -1.88265392E+00 2.19770728E+00 -1.21882547E+00 -1.88265392E+00 2.19770728E+00 6.01806222E+00 1.84819090E+00 3.75354437E+00 6.01806222E+00 1.84819090E+00 3.75354437E+00 6.83600976E+00 1.80492728E+00 -8.38573646E-01 6.83600976E+00 1.80492728E+00 -8.38573646E-01 3.00930484E+00 2.39277697E+00 -5.78571377E+00 3.00930484E+00 2.39277697E+00 -5.78571377E+00 2.85266269E+00 3.13862564E+00 -6.99418257E+00 2.85266269E+00 3.13862564E+00 -6.99418257E+00 5.41227545E+00 -2.34510192E+00 -5.28415183E+00 5.41227545E+00 -2.34510192E+00 -5.28415183E+00 6.04888743E+00 -3.08573049E+00 -6.32677849E+00 6.04888743E+00 -3.08573049E+00 -6.32677849E+00 Alpha Orbital Energies R N= 72 -1.41047557E+01 -1.00185697E+01 -1.00179608E+01 -1.00031836E+01 -1.00024738E+01 -9.98524995E+00 -7.07848974E-01 -5.81872771E-01 -5.55583189E-01 -4.30119142E-01 -4.11189429E-01 -3.21220457E-01 -2.78937455E-01 -2.74046405E-01 -2.66165186E-01 -2.58224703E-01 -2.30404863E-01 -1.98324226E-01 -1.83165899E-01 -1.51879932E-01 -8.28824440E-02 -7.09153753E-02 -5.52394360E-02 9.92567001E-02 1.84920470E-01 2.68514737E-01 2.95501993E-01 3.06248397E-01 3.16536014E-01 3.22268337E-01 3.27794835E-01 3.48820449E-01 3.51074590E-01 4.13270952E-01 4.18478466E-01 4.39708648E-01 4.51644914E-01 4.85489207E-01 4.92776189E-01 5.29738259E-01 5.46520435E-01 5.46639347E-01 5.49944727E-01 6.02517095E-01 6.07705293E-01 6.09325964E-01 6.22156852E-01 6.66684544E-01 6.73522372E-01 7.19483359E-01 7.46802494E-01 7.98643165E-01 8.22726466E-01 8.30748072E-01 8.37049148E-01 8.58234898E-01 9.01673607E-01 9.83865198E-01 1.05238104E+00 1.07744459E+00 1.24192890E+00 1.24829277E+00 1.26866483E+00 1.27353479E+00 1.33169728E+00 1.36036379E+00 1.38528251E+00 1.43542226E+00 1.44428527E+00 1.54182758E+00 1.65406440E+00 1.89394113E+00 Beta Orbital Energies R N= 72 -1.40963956E+01 -1.00171596E+01 -1.00165391E+01 -1.00034734E+01 -1.00027416E+01 -9.97831911E+00 -6.96021728E-01 -5.70844740E-01 -5.51498967E-01 -4.18353440E-01 -4.09105301E-01 -3.18160551E-01 -2.75988159E-01 -2.73040194E-01 -2.65548208E-01 -2.54636679E-01 -2.29281078E-01 -1.94512897E-01 -1.62539865E-01 -1.49036794E-01 -5.97894663E-02 -4.48945342E-02 -4.48752477E-02 1.84995105E-01 1.88416807E-01 2.70499173E-01 3.01248838E-01 3.20491851E-01 3.23200678E-01 3.30671465E-01 3.32275821E-01 3.51135838E-01 3.51904996E-01 4.16324315E-01 4.21656076E-01 4.39989465E-01 4.54174141E-01 4.93164939E-01 4.93501302E-01 5.33975842E-01 5.52946915E-01 5.53940157E-01 5.60244781E-01 6.05170923E-01 6.10452945E-01 6.12660124E-01 6.36848700E-01 6.73279470E-01 6.75743281E-01 7.23347313E-01 7.51197471E-01 7.99931282E-01 8.24324870E-01 8.41788122E-01 8.42686069E-01 8.61452866E-01 9.04150179E-01 9.98070667E-01 1.05577922E+00 1.08114120E+00 1.24943874E+00 1.25021280E+00 1.27075997E+00 1.27681999E+00 1.33415530E+00 1.36033424E+00 1.38538346E+00 1.43702338E+00 1.44499706E+00 1.54175785E+00 1.65667857E+00 1.90482423E+00 Alpha MO coefficients R N= 5184 6.16759642E-05 9.74001887E-05 2.27855747E-03 2.02204060E-04 9.94715121E-05 -1.72133117E-06 4.03084225E-03 2.10739465E-03 1.17133335E-03 4.97636482E-06 -1.12550592E-05 -1.08889606E-03 -2.71632695E-05 2.74399710E-06 1.63968626E-04 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-1.38921766E+00 -9.60260902E-01 -2.80995939E+00 9.12742299E-03 4.95807432E-01 -2.66347178E+00 -1.14489152E-01 -6.68411679E-02 -1.06646077E-01 3.06992157E-01 3.60604859E-02 -1.17422268E+00 -1.73653389E-02 7.43857275E-01 -1.21687268E+00 -5.40854645E-03 -1.97896544E-04 2.55756994E-02 4.47420822E-02 2.02375078E-03 -2.09582321E-01 8.41154813E-01 -3.33786341E+00 2.87752869E-01 -3.04881510E-01 -7.19684722E-01 1.96533568E+00 -7.20196792E-01 1.96733176E+00 2.88739182E-01 -3.08848332E-01 1.08209662E-01 -3.17298079E-01 5.00878867E-04 1.38450943E-01 1.04408577E-01 -3.10490478E-01 2.44513917E-03 1.33833938E-01 1.76936365E-02 -1.22880436E-01 -1.59178409E+00 -2.68635064E-01 -1.25750476E-01 7.08679154E-02 -2.49551958E+00 -1.35279014E+00 -1.22402190E+00 -2.10332254E-02 -3.14895044E-01 1.97945866E+00 4.33562564E-02 1.53146176E-02 -6.14854782E-02 2.41242261E+00 1.22526742E+00 3.35793233E-01 2.07385851E-02 5.14281857E-01 -4.05247083E+00 -2.16842808E-02 -7.05987449E-04 1.02788928E-01 -1.80803266E-01 -5.53597032E-03 8.56837785E-01 -2.10239602E-02 -3.14734237E-01 1.97871154E+00 -1.47167334E-02 -1.43801347E-02 -7.38672503E-02 -2.33595025E+00 -1.22365778E+00 -6.85477363E-01 1.76855802E-02 -1.23284060E-01 -1.59020688E+00 2.16624841E-01 1.24291527E-01 1.75116983E-01 2.76915172E+00 1.36288047E+00 -9.18311977E-02 2.30975141E-02 -2.26168788E+00 6.09446859E+00 5.01661205E-03 3.25724156E-04 -2.40779868E-02 -3.83139630E-01 -1.26857296E-02 1.80982338E+00 2.39685382E-01 -1.61449348E-01 3.69886251E-01 -1.78053418E+00 -3.01196583E-01 1.35118400E+00 -3.01039187E-01 1.35036268E+00 3.69454060E-01 -1.77836938E+00 7.17446313E-02 1.23495637E-01 -8.61725978E-02 1.42253660E-03 7.23568231E-02 1.20367341E-01 -8.60779911E-02 2.95537169E-03 Total SCF Density R N= 2628 2.07667648E+00 -1.49258433E-01 3.78716546E-01 -1.70710328E-01 2.88943657E-01 2.89521732E-01 3.62571063E-03 -3.49639978E-03 1.11570984E-01 5.36806303E-01 1.29416435E-03 -1.84704109E-03 5.68131983E-02 2.93187427E-03 5.34183112E-01 -5.11680268E-03 4.10136883E-04 1.57847555E-02 5.93134351E-03 5.41363868E-03 5.58117127E-01 3.21905252E-02 -5.69277169E-02 -1.40903932E-03 1.67543390E-01 -3.96906729E-02 -3.47209073E-02 1.05056754E-01 1.63252746E-02 -3.02701575E-02 -1.89923976E-03 -3.38709659E-02 2.22368320E-01 -3.27207244E-02 -9.06459493E-03 1.12496533E-01 4.68222651E-03 -2.19941707E-02 -1.32745891E-02 3.00567147E-02 -8.02635983E-04 8.36820163E-02 -2.69898651E-02 -1.75367250E-02 7.71723370E-02 2.04609686E-02 -4.01240355E-02 -1.44576145E-02 1.98974027E-02 4.76088621E-04 -9.58726963E-02 -4.59480854E-03 -1.98460036E-03 2.62952113E-03 2.07752455E+00 -4.06877675E-02 7.22446700E-02 4.81530562E-02 -3.61086986E-02 1.08300493E-03 1.94852301E-01 1.82067127E-02 9.87042412E-03 9.97112888E-03 -1.47575654E-01 3.70691902E-01 -1.22577884E-02 3.37123128E-02 2.64066433E-02 -3.38615260E-02 -9.83620503E-04 1.62393588E-01 3.56209625E-02 1.23368875E-02 -5.26933064E-02 -1.67387879E-01 2.65818786E-01 2.87823516E-01 -2.59923021E-02 5.57947259E-02 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-1.41657316E-01 3.55989669E-01 2.65401034E-02 -4.18721954E-02 -6.61822516E-02 -4.41084880E-02 -2.72896289E-02 -5.87682711E-02 1.90735300E-02 5.74019757E-03 -3.89295806E-02 -2.03471006E-02 5.45437134E-02 8.31008680E-02 9.54104818E-02 5.86317748E-02 1.16998850E-01 7.85400636E-03 -7.62966698E-05 -4.03965321E-02 -1.58513793E-01 2.48771039E-01 2.12286756E-01 -5.35118771E-03 1.48471139E-02 -3.89440426E-02 -1.11268562E-02 5.46825744E-02 1.80806588E-02 -5.70253524E-02 3.19747819E-02 2.10428795E-02 5.90278641E-02 -1.23237755E-01 -1.27224635E-01 -1.15429877E-01 -1.75067515E-01 -1.86117970E-01 1.75105759E-02 -4.37522775E-03 -4.58126937E-02 1.14883931E-04 -1.75754063E-03 1.64171232E-02 5.34476635E-01 -4.17305672E-03 1.07610806E-02 -1.20991126E-02 5.15895494E-02 -8.99721652E-02 2.59068454E-02 2.41356931E-02 -1.02957431E-01 2.59378148E-02 3.51524604E-02 -7.35755211E-02 -7.38289421E-02 -1.72773039E-01 1.03995203E-01 -1.28821722E-01 4.29768626E-03 1.72769555E-02 -2.30190389E-02 -3.51614122E-05 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-9.64415656E-02 -1.24324413E-01 -7.84998814E-02 9.73208731E-02 -1.11108373E-03 -1.14611838E-03 -5.90895227E-04 6.07812245E-04 5.40309454E-04 9.02598750E-05 9.60130484E-05 -5.21062679E-05 -5.72437158E-04 -6.67959579E-04 -8.90824414E-05 -1.77019668E-04 1.46287176E-03 3.04699893E-04 2.01483082E-04 2.94075534E-03 -3.58591903E-03 -2.03728355E-03 5.24270492E-05 -5.80241984E-05 -1.06695444E-04 3.41215202E-04 8.36934911E-05 1.53490306E-04 1.27701789E-04 1.79680724E-04 -1.70278260E-04 -1.45444121E-04 2.45193232E-05 -2.17009268E-04 -2.81405923E-04 -1.87289005E-04 4.44604663E-05 -4.06667786E-05 3.34907092E-04 -7.06097307E-04 -2.43314095E-05 -1.56563431E-04 5.71367161E-04 1.06957508E-01 -1.24620085E-01 -1.82939562E-01 -1.10315413E-01 1.28427377E-01 1.86456217E-01 Dipole Moment R N= 3 -3.18216362E+00 -5.67187930E-03 7.19017934E-01 Dipole Derivatives R N= 135 3.18692727E-01 2.60372122E-01 -2.44644799E-01 2.70797197E-01 -1.32939376E-01 -8.95702810E-02 -1.38548329E-01 -3.65775416E-02 7.16806711E-02 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-1.76198116E-01 1.00449233E-01 -1.76458007E-01 8.68614416E-02 3.69854568E-02 9.88374576E-02 3.61984256E-02 4.12353111E-02 -9.07721114E-02 -1.45018672E-01 -1.60873996E-01 -1.44792873E-01 8.86348488E-02 -1.03768923E-01 -1.59224297E-01 -1.02866120E-01 -7.57302875E-02 -1.90667093E-01 -1.64146811E-01 6.88927251E-02 -1.61430251E-01 7.67442034E-02 2.33817464E-02 9.50691622E-02 3.64355039E-02 4.45062050E-02 7.34057296E-02 -3.02633493E-02 3.93981083E-02 -2.11876970E-02 2.00569203E-01 -2.37398801E-01 1.59205923E-02 -1.92124737E-01 4.71439655E-01 -1.07889343E-01 1.85627866E-02 -2.72568582E-02 1.07658838E-02 -1.87402585E-01 1.57392705E-01 -7.62203080E-03 1.21906450E-01 -3.72197712E-01 1.60787656E-01 -1.05171502E-01 -1.80057770E-01 -1.15519896E-01 1.97874877E-01 2.07028480E-01 -1.55229639E-01 1.60519154E-01 3.85378366E-01 -1.65021361E-01 6.59377484E-02 1.20816856E-01 7.36396214E-02 -1.85462637E-01 -1.38725464E-01 1.00555844E-01 -1.02113441E-01 -3.15842529E-01 Polarizability R N= 6 6.47045418E+01 1.28699561E+01 4.31697971E+01 -8.11222143E+00 2.36777616E+00 1.01627417E+02 Polarizability Derivatives R N= 270 7.20326525E-01 1.03025117E+00 -1.88463474E-01 -8.12357880E+00 -8.44308837E-01 -5.65224282E+00 1.73211762E+00 -4.07355633E-01 -3.20742164E+00 -3.86539615E-01 -7.58171495E+00 -2.07883738E+00 -2.04728707E+00 -5.96560937E-01 -9.07393230E-01 -1.05217545E+00 -4.48338120E-01 -7.27625865E+00 -3.19180920E+00 2.86685000E-01 3.51879637E+00 6.22169111E+00 1.97159882E+00 2.89269765E+00 3.09657726E+00 -3.54340545E+00 -2.17902285E+00 3.00489817E+00 3.93348255E+00 1.85699700E+00 4.47446794E-02 1.90406374E-02 2.77029105E+00 6.50787897E+00 3.67397457E+00 9.12179243E+00 3.57401888E+00 2.01583067E+00 4.46488544E-01 -7.10990621E+00 -9.00391156E+00 -3.72720283E+00 3.83422736E+00 -1.12283894E+00 -6.22509943E-02 -8.62940479E+00 5.65493492E+00 -3.73487228E+00 -9.51206101E-01 2.20344137E-01 -1.48040271E+00 -2.33283745E+00 -1.93011915E+00 9.40578199E-01 -4.75960081E+00 -1.71662628E+00 -4.43976661E+00 8.98245510E+00 2.82159319E+00 1.43975511E+00 -5.20746279E+00 1.57379489E+00 2.03072877E+00 1.65511575E+00 5.09483764E+00 2.52103385E-01 4.76166599E+00 1.04635995E+00 1.20827001E+00 -4.43862840E+00 -2.35571398E+00 3.59844668E+00 7.31353906E+00 -1.21180709E-01 5.50666957E-01 -8.19865205E+00 -1.17115671E+00 9.25754293E-01 -7.95786493E-01 3.46375789E+00 3.41952497E+00 -1.62941252E+00 -6.74158915E+00 1.10363481E+00 -7.90716103E-01 -8.57233506E-01 -7.11839124E-01 -7.71694267E-01 -3.34480474E-01 -5.71903728E+00 -3.40866097E+00 -1.08191878E+00 -5.26240207E-03 7.95215706E+00 5.34419940E+00 6.33013056E+00 -2.27189821E+00 -2.89315169E-01 -3.53290543E-02 5.09080212E+00 1.22337545E+00 2.30053327E+00 -2.41265213E+00 -8.51168037E-01 -2.37468485E-01 4.03546096E+00 1.07737916E+00 -1.08036744E+01 -3.58129151E-01 -4.23778150E-01 1.09716926E-01 8.07417624E-01 1.24414966E+00 -1.99291357E+00 -5.43524464E-01 3.02380092E-01 2.25236611E-02 1.22490363E+00 -1.49475401E+00 4.26255740E-01 8.81295711E-01 6.79303305E-01 -6.00727491E-01 -1.98530518E+00 3.25671056E-01 1.03659146E+01 -4.20395252E+00 -2.21716675E+00 -8.48432815E-01 -2.81002105E+00 -1.57408651E+00 -1.16278615E+00 -1.76703495E+00 -1.64439062E+00 -1.02813529E+00 -1.62662441E+00 -8.22217874E-01 -9.90197763E-01 -2.44756818E+00 -1.36543897E+00 -9.06526307E-01 -2.60436101E+00 -1.68946006E+00 -4.09569026E+00 -8.01402028E+00 -3.62299453E+00 -1.76043497E+00 2.49078127E+00 9.97517669E-01 -8.78750724E-01 -3.67055504E+00 -1.77669136E+00 -9.60716070E-01 9.09186105E-01 7.40768076E-01 -3.77600811E-01 1.80962987E+00 1.18740736E+00 -3.92969989E-01 -1.75951876E+00 -6.88520730E-01 1.22997055E+00 4.38240724E+00 2.29526160E+00 1.73665546E+00 3.39869661E+00 1.71919196E+00 2.53508273E+00 2.43153404E+00 1.28773339E+00 9.36054710E-01 1.81814904E+00 1.37590945E+00 1.58396141E+00 2.42041507E+00 1.90033944E+00 3.26444993E-01 3.06743054E+00 1.95859332E+00 4.05070140E+00 7.12899321E+00 3.25358662E+00 1.18646120E+00 -1.60255894E+00 -8.94896633E-01 3.64361617E-01 2.88331201E+00 1.87928586E+00 1.05419038E+00 -8.12637568E-01 -9.20158817E-02 -6.79007307E-02 -1.86447401E+00 -6.94514016E-01 -4.97194537E-01 1.82904186E+00 7.11709215E-01 -1.88954071E+00 5.51627322E-01 -1.78627465E+00 3.78190449E-01 3.16956703E+00 -5.16438327E-01 7.90621756E-01 1.77604976E-01 4.93588147E-01 -5.00955580E+00 -4.53792067E-01 6.64710800E+00 -6.46480391E+00 -4.32773394E-01 8.64150233E-03 2.40023330E+00 9.75044489E-01 -8.28194934E+00 1.89496904E+01 -7.27719836E-01 2.46247743E+00 -3.23116295E-01 -4.50448790E+00 5.29144026E-01 -9.41899246E-01 -1.73402495E-01 -4.97183746E-01 6.02298843E+00 3.16976174E-01 -7.31807769E+00 5.42516123E+00 4.00002007E-01 -4.28788734E-02 -1.62945382E+00 -8.34867913E-01 7.25756632E+00 -1.84299177E+01 -4.14905961E+00 3.03372213E+00 -1.29169608E+00 5.27132332E+00 -2.84875046E+00 -4.73362624E+00 1.26974604E+00 -3.13956487E+00 4.92431349E+00 -2.78481220E+00 5.83888099E+00 5.05258946E+00 2.02171471E+00 -2.29678786E+00 1.96105497E+00 -6.32146416E+00 6.94989877E+00 1.44667080E+01 5.14204014E+00 -3.40787478E+00 9.30196747E-01 -5.94488417E+00 2.22615432E+00 3.81101786E+00 -9.95454871E-01 3.42020553E+00 -5.92789271E+00 2.30319217E+00 -6.45892754E+00 -4.28702342E+00 -1.39279107E+00 1.64314586E+00 -1.30231865E+00 5.68599578E+00 -6.22621055E+00 -1.45096832E+01 HyperPolarizability R N= 10 3.13134283E+01 -2.67582796E+01 2.77401158E+01 1.08811597E+00 -6.30720214E+01 6.01091139E+01 -1.30634738E+02 1.07228150E+02 2.77291393E+01 -5.83134497E+02 Anisotropic Hyperfine tensors R N= 90 -2.27487210E-02 -7.25760685E-02 8.71444452E-02 2.34979533E-03 -1.73271533E-02 -6.43957242E-02 -3.69888838E-03 -4.45066800E-03 3.70758403E-03 2.24144485E-03 5.82404349E-04 -8.69565638E-06 -1.18214217E-01 -3.26931902E-01 3.80426704E-01 2.92497514E-02 -6.44087301E-02 -2.62212487E-01 -1.72433014E-03 -4.96750115E-03 4.89741383E-03 -2.86565002E-03 -2.36519738E-03 -3.17308369E-03 -2.75853452E-02 -7.45468385E-02 8.76344579E-02 1.29768581E-02 -1.17437599E-02 -6.00491127E-02 -1.96042959E-01 -5.54725976E-01 6.50334605E-01 5.30116389E-02 -1.09583676E-01 -4.54291646E-01 -2.65079228E-02 -1.39547517E-02 -8.21392501E-03 -1.36683480E-02 -3.27544249E-03 3.47218478E-02 3.86470624E-03 5.64935199E-03 -2.46601783E-03 9.34358949E-03 5.03433763E-03 -1.39868840E-03 4.02315599E-03 4.19288216E-03 -2.57087784E-03 -8.86851408E-04 -1.30380275E-04 -1.45227815E-03 2.44010406E-03 3.77307555E-03 -2.59150088E-03 2.76586904E-03 1.83806581E-03 1.51396822E-04 9.88306647E-03 7.33400796E-03 -2.35844996E-03 -4.28802703E-03 -2.28413177E-03 -7.52461652E-03 -5.58631913E-03 -3.58695795E-04 -2.35583404E-03 5.64514103E-04 -6.52590945E-03 7.94215317E-03 -2.37599428E-03 -1.92519717E-04 -9.05535166E-04 3.20988753E-04 -2.87120804E-03 3.28152945E-03 -2.90250899E-03 -2.98662371E-03 -2.42547616E-03 -5.46919224E-03 5.79619794E-03 5.32798516E-03 -1.18966669E-03 -1.33662795E-03 -9.35660671E-04 -2.33268263E-03 2.52461103E-03 2.12532736E-03 Isotropic Hyperfine splittings R N= 15 6.42446932E-03 -1.48400730E-02 6.91131949E-02 -1.46150269E-02 6.51969322E-03 9.39369164E-02 -8.23599846E-03 -2.32289361E-03 -2.96527387E-04 -3.21050163E-04 -2.33781018E-03 -3.23308562E-05 5.76070227E-04 -4.05005315E-05 5.97530094E-04 QEq coupling tensors R N= 90 -3.28254166E-02 2.47722839E-03 -3.20728600E-02 1.28672031E-02 1.59557240E-02 6.48982766E-02 -1.35815389E-02 3.84329435E-02 -6.60113980E-02 1.91901901E-02 2.57160516E-02 7.95929368E-02 -2.70136764E-02 -9.68321237E-02 1.21625826E-01 1.35132729E-02 -1.91708183E-02 -9.46121497E-02 1.58109600E-02 4.78038456E-02 -6.67137676E-02 -4.44614029E-02 -8.14397262E-03 5.09028076E-02 -5.56856124E-03 1.09408493E-02 -3.34283138E-02 -4.68021933E-02 -1.58356803E-02 3.89968750E-02 -4.74617211E-01 -3.52352881E-01 1.40088552E-02 -2.08323870E-01 -7.75387596E-02 4.60608356E-01 1.38449575E-01 -1.58290244E-02 1.82582330E-01 1.01497304E-01 5.84513442E-04 -3.21031905E-01 -3.62135168E-02 -1.25401551E-01 1.02532838E-01 -2.07713619E-01 -1.26263077E-01 -6.63193207E-02 -2.09786036E-01 -1.79045182E-01 9.28326478E-02 1.19529019E-01 5.32897929E-02 1.16953388E-01 -6.66840701E-02 -1.39753813E-01 9.49152089E-02 -2.02375236E-01 -1.20060445E-01 -2.82311388E-02 -1.93264323E-01 -1.68514040E-01 9.94317750E-02 1.48202318E-01 6.52789251E-02 9.38325481E-02 1.47795630E-01 2.56142295E-02 2.90353661E-02 -4.32168385E-02 2.03730182E-01 -1.76830996E-01 1.71639558E-01 3.03043644E-02 3.27697448E-02 -4.98225448E-02 2.36243055E-01 -2.04409303E-01 6.15770477E-02 1.05951607E-01 3.07912606E-02 1.50498177E-01 -1.75163955E-01 -9.23683083E-02 7.17524520E-02 1.23278263E-01 3.47651351E-02 1.73980145E-01 -2.02554051E-01 -1.06517587E-01 Mulliken Charges R N= 15 -3.60052435E-01 -2.15351851E-01 -3.61753352E-01 -2.14221845E-01 -3.58965349E-01 -2.12082669E-01 1.80330557E-01 1.56755090E-01 1.56102518E-01 1.59010339E-01 1.59634363E-01 1.18774879E-01 -1.63779064E-01 1.17736429E-01 -1.62137610E-01 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 -2.50560746E+02 0.00000000E+00 Opt point 1 Geometries R N= 45 1.19631149E+00 -9.95126973E-01 -9.34482086E-01 5.80838490E-01 -1.04954492E+00 1.61994505E+00 2.29253104E+00 -2.13388694E-02 3.48393281E+00 4.60886710E+00 1.02718453E+00 2.48590666E+00 5.08030958E+00 1.00835356E+00 -9.94781763E-02 3.44128234E+00 1.56382323E-02 -1.94844476E+00 1.86782215E+00 -3.63665709E-02 5.49557145E+00 -1.08642348E-01 -1.77564598E+00 -2.33136553E+00 -1.21882547E+00 -1.88265392E+00 2.19770728E+00 6.01806222E+00 1.84819090E+00 3.75354437E+00 6.83600976E+00 1.80492728E+00 -8.38573646E-01 3.00930484E+00 2.39277697E+00 -5.78571377E+00 2.85266269E+00 3.13862564E+00 -6.99418257E+00 5.41227545E+00 -2.34510192E+00 -5.28415183E+00 6.04888743E+00 -3.08573049E+00 -6.32677849E+00 Opt point 1 Gradient at each geome R N= 45 -2.36142775E-06 -2.40865825E-05 -2.10199303E-06 -8.43895000E-06 1.65294839E-05 1.06298150E-05 1.91575267E-06 -5.55684344E-07 -2.00846112E-05 -2.77064050E-06 -1.07384675E-05 1.43936125E-05 -1.58171853E-06 2.88243002E-05 2.02730300E-05 1.82580185E-05 -2.73058105E-06 -9.71228444E-05 -4.66858920E-06 -8.87569441E-08 6.26851256E-06 -8.76512604E-07 1.05919853E-05 -4.76567605E-06 4.74997239E-07 1.39624000E-06 -2.12575774E-06 -4.04988945E-06 2.74805781E-07 -7.65150411E-07 2.31284951E-08 -1.50661339E-05 -1.30688579E-05 -2.31811575E-05 2.61184516E-04 1.91148205E-04 2.51250615E-05 -1.98326867E-04 -1.40038177E-04 -9.76301675E-06 -2.69652063E-04 1.78965363E-04 1.18949438E-05 2.02443805E-04 -1.41605471E-04 Optimization Number of geometries I N= 1 1