testing the scripts SP UHF 6-31G Number of atoms I 1 Info1-9 I N= 9 14 10 0 0 0 110 1 1 2 Full Title C N= 2 testing the scripts Route C N= 1 # hf/6-31g Charge I 0 Multiplicity I 3 Number of electrons I 2 Number of alpha electrons I 2 Number of beta electrons I 0 Number of basis functions I 2 Number of independent functions I 2 Number of point charges in /Mol/ I 0 Number of translation vectors I 0 Atomic numbers I N= 1 2 Nuclear charges R N= 1 2.00000000E+00 Current cartesian coordinates R N= 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 Number of symbols in /Mol/ I 0 Int Atom Types I N= 1 0 Force Field I 0 Atom Types C N= 1 MM charges R N= 1 0.00000000E+00 Integer atomic weights I N= 1 4 Real atomic weights R N= 1 4.00260325E+00 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 -2.00000000E+00 Nuclear ZNuc R N= 1 2.00000000E+00 Nuclear QMom R N= 1 0.00000000E+00 Nuclear GFac R N= 1 0.00000000E+00 MicOpt I N= 1 -1 Number of residues I 0 Number of secondary structures I 0 SymInf integers I N= 26 1 8 1 1 1 1 -1 -1 -1 1 -1 -1 -1 1 -1 -1 -1 -1 1 1 1 -1 1 1 1 -1 RotTr to input orientation R N= 12 0.00000000E+00 0.00000000E+00 -1.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Number of contracted shells I 2 Number of primitive shells I 4 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= 2 0 0 Number of primitives per shell I N= 2 3 1 Shell to atom map I N= 2 1 1 Primitive exponents R N= 4 3.84216340E+01 5.77803000E+00 1.24177400E+00 2.97964000E-01 Contraction coefficients R N= 4 4.01397393E-02 2.61246097E-01 7.93184625E-01 1.00000000E+00 Coordinates of each shell R N= 6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Num ILSW I 100 ILSW I N= 100 1 1 0 0 2 0 0 0 0 0 0 -1 5 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 -2000000000 1 0 0 0 0 0 4 52 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 52 RLSW R N= 52 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 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 MxBond I 1 NBond I N= 1 0 IBond I N= 1 0 RBond R N= 1 0.00000000E+00 Virial Ratio R 1.300927949776966E+00 SCF Energy R -1.399307796698307E+00 Total Energy R -1.399307796698307E+00 S**2 R 2.000000000000000E+00 S**2 after annihilation R 2.000000000000000E+00 RMS Density R 3.925231146709438E-16 Job Status I 1 Nuclear derivative order I 0 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 1 IROHF I 0 Alpha Orbital Energies R N= 2 -1.36315494E+00 5.94309979E-01 Beta Orbital Energies R N= 2 -9.60157298E-02 1.57578183E+00 Alpha MO coefficients R N= 4 7.72530007E-01 3.12097848E-01 -1.03722667E+00 1.25508434E+00 Beta MO coefficients R N= 4 4.07045826E-01 6.91053163E-01 1.22758115E+00 -1.09320048E+00 Orthonormal basis R N= 4 5.53145449E-01 5.53145449E-01 1.16904743E+00 -1.16904743E+00 Total SCF Density R N= 3 1.67264177E+00 -1.06070200E+00 1.67264177E+00 Spin SCF Density R N= 3 1.67264177E+00 -1.06070200E+00 1.67264177E+00 Mulliken Charges R N= 1 -4.44089210E-16 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 3 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 Int Atom Modified Types I N= 1 0 Force Field I 0 Atom Modified Types C N= 1 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 Nonadiabatic coupling 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 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Anisotropic Hyperfine tensors R N= 6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Isotropic Hyperfine splittings R N= 1 4.46200952E+00 QEq coupling tensors R N= 6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 ClPar MaxAn I 200 ClPar NIntPar I 4 ClPar NRealPar I 16 ClPar NBits I 30 ClPar LenBitVec I 1 ClPar Read BitMap I N= 200 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 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 ClPar Default BitMap I N= 200 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 ClPar Int Params I N= 800 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 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 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 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 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 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 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 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 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.26000000E-01 4.43000000E-01 1.01000000E-01 1.47000000E-01 1.92000000E-01 2.40000000E-01 2.75000000E-01 3.03000000E-01 3.25000000E-01 4.13000000E-01 9.60000000E-02 1.35000000E-01 1.73000000E-01 2.11000000E-01 2.48000000E-01 2.86000000E-01 3.23000000E-01 3.60000000E-01 8.20000000E-02 1.04000000E-01 1.17000000E-01 1.23000000E-01 1.29000000E-01 1.34000000E-01 1.40000000E-01 1.44000000E-01 1.48000000E-01 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1.11000000E-01 1.13000000E-01 1.15000000E-01 1.17000000E-01 1.19000000E-01 1.20000000E-01 1.22000000E-01 1.24000000E-01 1.26000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 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