Kr SP RHF STO-3G Number of atoms I 1 Info1-9 I N= 9 11 8 0 0 0 110 1 1 2 Charge I 0 Multiplicity I 1 Number of electrons I 36 Number of alpha electrons I 18 Number of beta electrons I 18 Number of basis functions I 18 Number of independent functions I 18 Number of point charges in /Mol/ I 0 Number of translation vectors I 0 Atomic numbers I N= 1 36 Nuclear charges R N= 1 3.60000000E+01 Current cartesian coordinates R N= 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 Force Field I 0 Int Atom Types I N= 1 0 MM charges R N= 1 0.00000000E+00 Integer atomic weights I N= 1 84 Real atomic weights R N= 1 8.39115064E+01 Atom fragment info I N= 1 0 Atom residue num I N= 1 0 Nuclear spins I N= 1 0 Nuclear ZEff R N= 1 -2.41200000E+01 Nuclear ZNuc R N= 1 3.60000000E+01 Nuclear QMom R N= 1 0.00000000E+00 Nuclear GFac R N= 1 0.00000000E+00 MicOpt I N= 1 -1 Number of contracted shells I 5 Number of primitive shells I 15 Pure/Cartesian d shells I 0 Pure/Cartesian f shells I 0 Highest angular momentum I 2 Largest degree of contraction I 3 Shell types I N= 5 0 -1 -1 -1 -2 Number of primitives per shell I N= 5 3 3 3 3 3 Shell to atom map I N= 5 1 1 1 1 1 Primitive exponents R N= 15 2.78216005E+03 5.06773927E+02 1.37152802E+02 2.33951412E+02 5.43652768E+01 1.76812753E+01 2.14568467E+01 6.54502216E+00 2.52527302E+00 1.59004934E+00 5.86828205E-01 2.59149523E-01 2.14568467E+01 6.54502216E+00 2.52527302E+00 Contraction coefficients R N= 15 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 -2.27763502E-01 2.17543604E-01 9.16676961E-01 -3.08844121E-01 1.96064117E-02 1.13103444E+00 2.19767951E-01 6.55547363E-01 2.86573259E-01 P(S=P) Contraction coefficients R N= 15 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 4.95151116E-03 5.77766469E-01 4.84646037E-01 -1.21546860E-01 5.71522760E-01 5.49894947E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 Coordinates of each shell 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 Constraint Structure R N= 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 Num ILSW I 100 ILSW I N= 100 0 0 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 41 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 41 RLSW R N= 41 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 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 MxBond I 1 NBond I N= 1 0 IBond I N= 1 0 RBond R N= 1 0.00000000E+00 Virial Ratio R 1.999925175585452E+00 SCF Energy R -2.722706000081284E+03 Total Energy R -2.722706000081284E+03 RMS Density R 1.473708604917667E-16 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= 18 -5.14279324E+02 -6.78375202E+01 -6.22185685E+01 -6.22185685E+01 -6.22185685E+01 -1.01226728E+01 -7.77974725E+00 -7.77974725E+00 -7.77974725E+00 -2.87592529E+00 -2.87592529E+00 -2.87592529E+00 -2.87592529E+00 -2.87592529E+00 -9.63162271E-01 -4.03702158E-01 -4.03702158E-01 -4.03702158E-01 Alpha MO coefficients R N= 324 9.94078175E-01 1.44536496E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.70398796E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.77741441E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 -5.44749514E-17 0.00000000E+00 0.00000000E+00 -1.40672916E-16 0.00000000E+00 -4.46460831E-01 1.05680496E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 8.26140670E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.13144944E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.39576519E-16 0.00000000E+00 0.00000000E+00 -8.82822798E-17 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 9.92851876E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.82467445E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.19418111E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 9.92851876E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.82467445E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.19418111E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 9.92851876E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.82467445E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.19418111E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.88519119E-01 -5.43913975E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.07679862E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.26972159E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.34933906E-15 0.00000000E+00 0.00000000E+00 2.60455948E-15 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.29774504E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.07082162E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.49678122E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.29774504E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.07082162E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.49678122E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.29774504E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.07082162E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.49678122E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -7.15315703E-16 1.78803660E-15 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.94027830E-15 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.62700536E-16 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.43110973E-01 0.00000000E+00 0.00000000E+00 9.39294874E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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 -2.00058570E-16 4.99292947E-16 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.51054030E-16 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.18350892E-16 0.00000000E+00 0.00000000E+00 0.00000000E+00 9.39294874E-01 0.00000000E+00 0.00000000E+00 -3.43110973E-01 0.00000000E+00 -4.31053627E-02 1.28789828E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.85889660E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.02597875E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.09558590E-16 0.00000000E+00 0.00000000E+00 -6.20782666E-17 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.06044430E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.13912194E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.02903519E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.06044430E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.13912194E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.02903519E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.06044430E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.13912194E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.02903519E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Total SCF Density R N= 171 2.44983245E+00 -1.13108736E+00 2.85894973E+00 0.00000000E+00 0.00000000E+00 2.36341279E+00 0.00000000E+00 0.00000000E+00 -1.64346022E-32 2.36341279E+00 0.00000000E+00 0.00000000E+00 -4.10865055E-33 1.02716264E-33 2.36341279E+00 3.53485324E-01 -1.07044634E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.49611230E+00 0.00000000E+00 0.00000000E+00 -9.50768315E-01 1.43802769E-32 4.10865055E-33 0.00000000E+00 2.49106552E+00 0.00000000E+00 0.00000000E+00 1.43802769E-32 -9.50768315E-01 4.10865055E-33 0.00000000E+00 -1.43802769E-32 2.49106552E+00 0.00000000E+00 0.00000000E+00 4.10865055E-33 3.08148791E-33 -9.50768315E-01 0.00000000E+00 -5.13581319E-33 -1.02716264E-32 2.49106552E+00 -6.54671215E-02 2.04795910E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -5.18087219E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.10765921E+00 0.00000000E+00 0.00000000E+00 1.77223573E-01 -1.30963236E-32 -3.46667390E-33 0.00000000E+00 -5.49791957E-01 5.13581319E-34 1.02716264E-33 0.00000000E+00 2.12187390E+00 0.00000000E+00 0.00000000E+00 -1.30963236E-32 1.77223573E-01 2.31111593E-33 0.00000000E+00 1.02716264E-33 -5.49791957E-01 -1.54074396E-33 0.00000000E+00 1.43802769E-32 2.12187390E+00 0.00000000E+00 0.00000000E+00 -3.98025522E-33 2.31111593E-33 1.77223573E-01 0.00000000E+00 -7.70371978E-34 -7.70371978E-34 -5.49791957E-01 0.00000000E+00 4.10865055E-33 -3.08148791E-33 2.12187390E+00 4.12576993E-32 -1.02181283E-33 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.91029414E-33 0.00000000E+00 0.00000000E+00 0.00000000E+00 -6.16297582E-33 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.00000000E+00 3.20057190E-33 2.95978928E-34 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.04430323E-33 0.00000000E+00 0.00000000E+00 0.00000000E+00 9.89148963E-34 0.00000000E+00 0.00000000E+00 0.00000000E+00 -5.33729362E-33 2.00000000E+00 6.80444421E-34 -4.14040366E-34 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.71477504E-33 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.79712769E-34 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.05238960E-33 1.36955018E-33 2.00000000E+00 -1.39362667E-32 -1.19533138E-33 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.69014298E-32 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.15122837E-33 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.08148791E-33 2.91029414E-33 2.00000000E+00 1.15531796E-32 9.11469366E-34 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.34226915E-32 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.37642845E-33 0.00000000E+00 0.00000000E+00 0.00000000E+00 -7.11639150E-33 0.00000000E+00 0.00000000E+00 -1.36955018E-33 2.00000000E+00 Mulliken Charges R N= 1 1.42108547E-14 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= 1 1 Atom Modifiers I N= 1 0 Force Field I 0 Int Atom Modified Types I N= 1 0 Link Atoms I N= 1 0 Atom Modified MM Charges R N= 1 0.00000000E+00 Link Distances R N= 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Cartesian Gradient R N= 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 Dipole Moment R N= 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 Quadrupole Moment R N= 6 -1.77635684E-15 1.77635684E-15 3.55271368E-15 -1.76988396E-32 -4.66672370E-33 5.65172317E-33 QEq coupling tensors R N= 6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00