Title Card Required SP RHF 6-31G Number of atoms I 4 Info1-9 I N= 9 16 16 0 0 0 110 1 1 2 Charge I 0 Multiplicity I 1 Number of electrons I 4 Number of alpha electrons I 2 Number of beta electrons I 2 Number of basis functions I 8 Number of independent functions I 8 Number of point charges in /Mol/ I 0 Number of translation vectors I 0 Atomic numbers I N= 4 1 1 1 1 Nuclear charges R N= 4 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 Current cartesian coordinates R N= 12 0.00000000E+00 1.33623816E+00 0.00000000E+00 1.33623816E+00 -4.44089210E-16 0.00000000E+00 -1.33623816E+00 0.00000000E+00 0.00000000E+00 -4.44089210E-16 -1.33623816E+00 0.00000000E+00 Force Field I 0 Int Atom Types I N= 4 0 0 0 0 MM charges R N= 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Integer atomic weights I N= 4 1 1 1 1 Real atomic weights R N= 4 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.00782504E+00 Atom fragment info I N= 4 0 0 0 0 Atom residue num I N= 4 0 0 0 0 Nuclear spins I N= 4 1 1 1 1 Nuclear ZEff R N= 4 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 Nuclear QMom R N= 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Nuclear GFac R N= 4 2.79284600E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 MicOpt I N= 4 -1 -1 -1 -1 Number of contracted shells I 8 Number of primitive shells I 16 Pure/Cartesian d shells I 1 Pure/Cartesian f shells I 0 Highest angular momentum I 0 Largest degree of contraction I 3 Shell types I N= 8 0 0 0 0 0 0 0 0 Number of primitives per shell I N= 8 3 1 3 1 3 1 3 1 Shell to atom map I N= 8 1 1 2 2 3 3 4 4 Primitive exponents R N= 16 1.87311370E+01 2.82539436E+00 6.40121692E-01 1.61277759E-01 1.87311370E+01 2.82539436E+00 6.40121692E-01 1.61277759E-01 1.87311370E+01 2.82539436E+00 6.40121692E-01 1.61277759E-01 1.87311370E+01 2.82539436E+00 6.40121692E-01 1.61277759E-01 Contraction coefficients R N= 16 3.34946043E-02 2.34726953E-01 8.13757326E-01 1.00000000E+00 3.34946043E-02 2.34726953E-01 8.13757326E-01 1.00000000E+00 3.34946043E-02 2.34726953E-01 8.13757326E-01 1.00000000E+00 3.34946043E-02 2.34726953E-01 8.13757326E-01 1.00000000E+00 Coordinates of each shell R N= 24 0.00000000E+00 1.33623816E+00 1.28119091E-33 0.00000000E+00 1.33623816E+00 1.28119091E-33 1.33623816E+00 -2.96704475E-16 1.28119091E-33 1.33623816E+00 -2.96704475E-16 1.28119091E-33 -1.33623816E+00 0.00000000E+00 1.28119091E-33 -1.33623816E+00 0.00000000E+00 1.28119091E-33 -2.96704475E-16 -1.33623816E+00 1.28119091E-33 -2.96704475E-16 -1.33623816E+00 1.28119091E-33 Constraint Structure R N= 12 0.00000000E+00 1.33623816E+00 1.28119091E-33 1.33623816E+00 -2.96704475E-16 1.28119091E-33 -1.33623816E+00 0.00000000E+00 1.28119091E-33 -2.96704475E-16 -1.33623816E+00 1.28119091E-33 Num ILSW I 100 ILSW I N= 100 0 1 0 0 2 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 100000 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 4 40 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 Num RLSW I 40 RLSW R N= 40 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+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 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 MxBond I 2 NBond I N= 4 2 2 2 2 IBond I N= 8 2 3 4 1 4 1 2 3 RBond R N= 8 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 Virial Ratio R 1.865801196523305E+00 SCF Energy R -1.883766271066699E+00 Total Energy R -1.883766271066699E+00 RMS Density R 9.697994668480018E-12 External E-field R N= 35 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 IOpCl I 0 IROHF I 0 Alpha Orbital Energies R N= 8 -7.98211622E-01 -2.84491824E-01 -2.34006181E-02 3.32577440E-01 7.99204287E-01 8.94051762E-01 9.88603568E-01 1.30172782E+00 Alpha MO coefficients R N= 64 2.38455080E-01 1.19220561E-01 2.20617745E-01 1.54579723E-01 2.20617745E-01 1.54579723E-01 2.38455080E-01 1.19220561E-01 0.00000000E+00 0.00000000E+00 2.89622611E-01 7.52240315E-01 -2.89622611E-01 -7.52240315E-01 0.00000000E+00 0.00000000E+00 2.71899524E-01 7.74691082E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.71899524E-01 -7.74691082E-01 1.11834880E-01 1.80780840E+00 -1.18284051E-01 -1.80279342E+00 -1.18284051E-01 -1.80279342E+00 1.11834880E-01 1.80780840E+00 6.91142609E-01 -5.97210628E-01 5.15732440E-01 -2.89716435E-01 5.15732440E-01 -2.89716435E-01 6.91142609E-01 -5.97210628E-01 -9.05229960E-01 1.13571356E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 9.05229960E-01 -1.13571356E+00 0.00000000E+00 0.00000000E+00 -8.99716274E-01 1.15070677E+00 8.99716274E-01 -1.15070677E+00 0.00000000E+00 0.00000000E+00 6.75275523E-01 -1.35683669E+00 -8.21218454E-01 1.45676233E+00 -8.21218454E-01 1.45676233E+00 6.75275523E-01 -1.35683669E+00 Total SCF Density R N= 36 1.13721651E-01 5.68574971E-02 2.84270846E-02 1.05214844E-01 5.26043428E-02 2.65106893E-01 7.37206404E-02 3.68581627E-02 5.03937668E-01 1.17952076E+00 1.05214844E-01 5.26043428E-02 -7.04181353E-02 -3.67525549E-01 2.65106893E-01 7.37206404E-02 3.68581627E-02 -3.67525549E-01 -1.08394120E+00 5.03937668E-01 1.17952076E+00 1.13721651E-01 5.68574971E-02 1.05214844E-01 7.37206404E-02 1.05214844E-01 7.37206404E-02 1.13721651E-01 5.68574971E-02 2.84270846E-02 5.26043428E-02 3.68581627E-02 5.26043428E-02 3.68581627E-02 5.68574971E-02 2.84270846E-02 QEq coupling tensors R N= 24 6.39339982E-02 -1.83983231E-16 -1.13807153E-01 -3.76326452E-66 -4.83999418E-51 4.98731547E-02 -8.66394173E-02 -2.77555756E-17 -9.54625933E-02 1.69886955E-51 -7.41841230E-68 1.82102011E-01 -8.66394173E-02 8.32667268E-17 -9.54625933E-02 -1.69886955E-51 3.52374584E-67 1.82102011E-01 6.39339982E-02 -2.77555756E-17 -1.13807153E-01 1.48368246E-67 4.83999418E-51 4.98731547E-02 Mulliken Charges R N= 4 5.16726370E-01 -5.16726370E-01 -5.16726370E-01 5.16726370E-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= 4 1 1 1 1 Atom Modifiers I N= 4 0 0 0 0 Force Field I 0 Int Atom Modified Types I N= 4 0 0 0 0 Link Atoms I N= 4 0 0 0 0 Atom Modified MM Charges R N= 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Link Distances R N= 16 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Cartesian Gradient R N= 12 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Dipole Moment R N= 3 7.79957958E-17 1.52655666E-16 5.47382213E-48 Quadrupole Moment R N= 6 -3.48969962E+00 2.87145703E+00 6.18242591E-01 6.66133815E-16 7.39557099E-32 0.00000000E+00