NH3Optimisation SP RB3LYP 6-31G Number of atoms I 4 Info1-9 I N= 9 22 21 0 0 0 110 1 18 -502 Charge I 0 Multiplicity I 1 Number of electrons I 10 Number of alpha electrons I 5 Number of beta electrons I 5 Number of basis functions I 15 Number of independent functions I 15 Number of point charges in /Mol/ I 0 Number of translation vectors I 0 Atomic numbers I N= 4 7 1 1 1 Nuclear charges R N= 4 7.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 Current cartesian coordinates R N= 12 0.00000000E+00 1.88972613E-09 2.25303751E-01 6.58157113E-09 1.77102773E+00 -5.25708771E-01 -1.53375501E+00 -8.85513856E-01 -5.25708771E-01 1.53375500E+00 -8.85513867E-01 -5.25708771E-01 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 14 1 1 1 Real atomic weights R N= 4 1.40030740E+01 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 2 1 1 1 Nuclear ZEff R N= 4 -4.55000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 Nuclear QMom R N= 4 2.04400000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Nuclear GFac R N= 4 4.03761000E-01 2.79284600E+00 2.79284600E+00 2.79284600E+00 MicOpt I N= 4 -1 -1 -1 -1 Number of contracted shells I 9 Number of primitive shells I 22 Pure/Cartesian d shells I 1 Pure/Cartesian f shells I 0 Highest angular momentum I 1 Largest degree of contraction I 6 Shell types I N= 9 0 -1 -1 0 0 0 0 0 0 Number of primitives per shell I N= 9 6 3 1 3 1 3 1 3 1 Shell to atom map I N= 9 1 1 1 2 2 3 3 4 4 Primitive exponents R N= 22 4.17351146E+03 6.27457911E+02 1.42902093E+02 4.02343293E+01 1.28202129E+01 4.39043701E+00 1.16263619E+01 2.71627981E+00 7.72218397E-01 2.12031498E-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= 22 1.83477216E-03 1.39946270E-02 6.85865518E-02 2.32240873E-01 4.69069948E-01 3.60455199E-01 -1.14961182E-01 -1.69117479E-01 1.14585195E+00 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 P(S=P) Contraction coefficients R N= 22 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.75797439E-02 3.23907296E-01 7.40895140E-01 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 0.00000000E+00 0.00000000E+00 Coordinates of each shell R N= 27 0.00000000E+00 0.00000000E+00 2.25303757E-01 0.00000000E+00 0.00000000E+00 2.25303757E-01 0.00000000E+00 0.00000000E+00 2.25303757E-01 0.00000000E+00 1.77102773E+00 -5.25708765E-01 0.00000000E+00 1.77102773E+00 -5.25708765E-01 -1.53375500E+00 -8.85513864E-01 -5.25708765E-01 -1.53375500E+00 -8.85513864E-01 -5.25708765E-01 1.53375500E+00 -8.85513864E-01 -5.25708765E-01 1.53375500E+00 -8.85513864E-01 -5.25708765E-01 Constraint Structure R N= 12 0.00000000E+00 0.00000000E+00 2.25303757E-01 0.00000000E+00 1.77102773E+00 -5.25708765E-01 -1.53375500E+00 -8.85513864E-01 -5.25708765E-01 1.53375500E+00 -8.85513864E-01 -5.25708765E-01 Num ILSW I 100 ILSW I N= 100 0 1 0 0 2 0 0 0 0 0 402 -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 5 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 8.00000000E-01 7.20000000E-01 1.00000000E+00 8.10000000E-01 2.00000000E-01 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 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 MxBond I 3 NBond I N= 4 3 1 1 1 IBond I N= 12 2 3 4 1 0 0 1 0 0 1 0 0 RBond R N= 12 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 1.00000000E+00 0.00000000E+00 0.00000000E+00 Virial Ratio R 2.005283056566140E+00 SCF Energy R -5.652827881493214E+01 Total Energy R -5.652827881493214E+01 RMS Density R 1.327442640371220E-09 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= 15 -1.43032142E+01 -8.59664901E-01 -4.57472250E-01 -4.57472250E-01 -2.40460234E-01 7.27944044E-02 1.65287465E-01 1.65287465E-01 7.10614240E-01 7.10614240E-01 7.28125625E-01 9.26821538E-01 9.26821538E-01 9.42792685E-01 1.27975405E+00 Alpha MO coefficients R N= 225 9.95183370E-01 3.09148190E-02 0.00000000E+00 -6.87560888E-16 -2.48533962E-03 -1.85469339E-02 0.00000000E+00 1.29507115E-15 3.24065868E-03 -2.45158159E-04 3.89527216E-03 -2.45158159E-04 3.89527216E-03 -2.45158159E-04 3.89527216E-03 -1.98263016E-01 4.14099584E-01 0.00000000E+00 -9.02530201E-16 -1.37440071E-01 4.30470801E-01 0.00000000E+00 1.56398848E-15 -7.09314583E-02 1.42209273E-01 8.28630169E-03 1.42209273E-01 8.28630169E-03 1.42209273E-01 8.28630169E-03 0.00000000E+00 0.00000000E+00 4.81462517E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.22664466E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.60095168E-01 -1.80279996E-01 2.60095168E-01 1.80279996E-01 -5.51727591E-16 -5.99915991E-16 0.00000000E+00 4.81462517E-01 1.10003232E-15 7.35493215E-15 0.00000000E+00 2.22664466E-01 1.77331558E-16 3.00332031E-01 2.08169409E-01 -1.50166015E-01 -1.04084704E-01 -1.50166015E-01 -1.04084704E-01 -7.71823169E-02 1.77282774E-01 0.00000000E+00 -1.38786410E-15 5.49115355E-01 2.92111915E-01 0.00000000E+00 -7.51335693E-16 4.80095873E-01 -5.40882904E-02 -4.87299606E-02 -5.40882904E-02 -4.87299606E-02 -5.40882904E-02 -4.87299606E-02 -1.17417634E-01 1.71857701E-01 0.00000000E+00 -1.60325452E-14 -2.07199243E-01 1.69074015E+00 0.00000000E+00 -5.24943985E-14 -4.45305761E-01 -6.22079253E-02 -8.93627882E-01 -6.22079253E-02 -8.93627882E-01 -6.22079253E-02 -8.93627882E-01 0.00000000E+00 0.00000000E+00 4.23986378E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00292237E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 8.84911101E-02 1.41199253E+00 -8.84911101E-02 -1.41199253E+00 5.71983285E-15 -2.32992779E-14 0.00000000E+00 -4.23986378E-01 1.35639479E-14 -4.83783028E-14 0.00000000E+00 -1.00292237E+00 1.11026451E-14 1.02180732E-01 1.63042853E+00 -5.10903662E-02 -8.15214267E-01 -5.10903662E-02 -8.15214267E-01 0.00000000E+00 0.00000000E+00 -4.29580611E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.34800651E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.21771081E-01 1.43043301E-02 -7.21771081E-01 -1.43043301E-02 -1.12717742E-15 -2.64780443E-15 0.00000000E+00 -4.29580611E-01 6.78023378E-14 3.26420125E-14 0.00000000E+00 1.34800651E+00 -7.52898184E-14 -8.33429455E-01 -1.65172177E-02 4.16714728E-01 8.25860884E-03 4.16714728E-01 8.25860884E-03 3.06601441E-02 -7.64448762E-02 0.00000000E+00 -3.80353671E-14 -9.99154092E-01 -4.08668463E-01 0.00000000E+00 9.64037137E-14 1.17310475E+00 2.53450361E-02 2.30435844E-01 2.53450361E-02 2.30435844E-01 2.53450361E-02 2.30435844E-01 0.00000000E+00 0.00000000E+00 -9.60106778E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.24556548E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -6.11060614E-01 1.28101272E+00 6.11060614E-01 -1.28101272E+00 1.29012489E-14 -1.46900918E-13 0.00000000E+00 9.60106778E-01 1.84048703E-14 1.84007468E-13 0.00000000E+00 -1.24556548E+00 6.69673518E-15 -7.05592020E-01 1.47918608E+00 3.52796010E-01 -7.39593038E-01 3.52796010E-01 -7.39593038E-01 9.56989890E-02 -7.56195317E-01 0.00000000E+00 -1.17270959E-13 1.89094545E-01 7.59164303E-01 0.00000000E+00 1.50103593E-13 1.29759975E-01 7.46228563E-01 -5.31169323E-01 7.46228563E-01 -5.31169323E-01 7.46228563E-01 -5.31169323E-01 -9.10362805E-03 -1.79687487E+00 0.00000000E+00 -2.31899265E-14 6.56677259E-02 3.67388930E+00 0.00000000E+00 4.04500307E-14 -8.05596637E-01 -4.79526094E-01 -6.95621286E-01 -4.79526094E-01 -6.95621286E-01 -4.79526094E-01 -6.95621286E-01 Total SCF Density R N= 120 2.07131055E+00 -1.30035628E-01 4.07726746E-01 3.28692044E-32 9.86076132E-32 4.63612311E-01 1.64346022E-32 -3.28692044E-32 4.62592927E-18 4.63612311E-01 -3.52121618E-02 8.07159666E-02 8.21730110E-33 -2.05432527E-33 6.40847247E-01 -2.52699828E-01 4.58941630E-01 -1.31476818E-31 1.31476818E-31 2.02570591E-01 5.41956940E-01 -6.57384088E-32 -1.64346022E-32 2.14409189E-01 2.31296463E-18 1.64346022E-32 -2.62953635E-31 9.91589289E-02 3.28692044E-32 1.64346022E-32 -2.31296463E-18 2.14409189E-01 -8.21730110E-33 -6.57384088E-32 -1.15648232E-18 9.91589289E-02 -3.95335547E-02 1.11680451E-01 3.28692044E-32 1.64346022E-32 5.46737573E-01 2.19295398E-01 3.28692044E-32 -2.46519033E-32 4.71067643E-01 -4.85283144E-02 9.85845991E-02 4.16333634E-17 2.89197231E-01 -9.84907083E-02 9.08433051E-02 1.73472348E-17 1.33746543E-01 -7.21109413E-02 2.26696819E-01 1.19894683E-02 -1.01744138E-02 2.54426110E-17 2.00451535E-01 -5.58138412E-02 -2.14796730E-02 1.15648232E-17 9.27038604E-02 -4.79403784E-02 1.32666191E-01 9.15858953E-02 -4.85283144E-02 9.85845991E-02 -2.50452149E-01 -1.44598616E-01 -9.84907083E-02 9.08433051E-02 -1.15827904E-01 -6.68732713E-02 -7.21109413E-02 -4.39011676E-02 -5.48936328E-02 2.26696819E-01 1.19894683E-02 -1.01744138E-02 -1.73596122E-01 -1.00225767E-01 -5.58138412E-02 -2.14796730E-02 -8.02838982E-02 -4.63519302E-02 -4.79403784E-02 -5.48936328E-02 -3.84176127E-02 1.32666191E-01 9.15858953E-02 -4.85283144E-02 9.85845991E-02 2.50452149E-01 -1.44598616E-01 -9.84907083E-02 9.08433051E-02 1.15827904E-01 -6.68732713E-02 -7.21109413E-02 -4.39011676E-02 -5.48936328E-02 -4.39011676E-02 -5.48936328E-02 2.26696819E-01 1.19894683E-02 -1.01744138E-02 1.73596122E-01 -1.00225767E-01 -5.58138412E-02 -2.14796730E-02 8.02838982E-02 -4.63519302E-02 -4.79403784E-02 -5.48936328E-02 -3.84176127E-02 -5.48936328E-02 -3.84176127E-02 1.32666191E-01 9.15858953E-02 QEq coupling tensors R N= 24 -4.87617306E-01 1.65423231E-14 -4.87617306E-01 -4.71844785E-16 -2.52575738E-15 9.75234612E-01 1.77363993E-01 -3.19189120E-16 -3.33345143E-01 -3.03576608E-18 2.09719960E-01 1.55981150E-01 -2.05667859E-01 -2.21143543E-01 4.96867087E-02 -1.81622813E-01 -1.04859980E-01 1.55981150E-01 -2.05667859E-01 2.21143543E-01 4.96867087E-02 1.81622813E-01 -1.04859980E-01 1.55981150E-01 Mulliken Charges R N= 4 -8.01553685E-01 2.67184562E-01 2.67184562E-01 2.67184562E-01 NPA Charges R N= 4 -1.11325573E+00 3.71085243E-01 3.71085243E-01 3.71085243E-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 -1.72062885E-16 1.09558630E-16 -9.01342145E-01 Quadrupole Moment R N= 6 6.81386432E-01 6.81386432E-01 -1.36277286E+00 -3.33337958E-16 5.83842870E-17 6.23416249E-19