proba optymalizacji FOpt UHF Gen Number of atoms I 10 Charge I -1 Multiplicity I 2 Number of electrons I 65 Number of alpha electrons I 33 Number of beta electrons I 32 Number of basis functions I 230 Number of independant functions I 230 Number of point charges in /Mol/ I 0 Number of translation vectors I 0 Info1-9 I N= 9 56 55 0 0 0 111 2 1 1 Num ILSW I 100 ILSW I N= 100 1 0 0 0 2 0 0 0 0 0 0 1000000 0 0 -1 0 0 0 0 1000000 0 0 1 0 1 0 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 1000000 1000000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 90 Highest angular momentum I 2 Largest degree of contraction I 7 Number of primitive shells I 230 Pure/Cartesian d shells I 0 Pure/Cartesian f shells I 0 Virial Ratio R 2.000714254571402E+00 SCF Energy R -4.450757405519024E+02 Total Energy R -4.450757405519024E+02 S**2 R 9.000290306156380E-01 S**2 after annihilation R 7.742222714899636E-01 RMS Force R 1.058479340313456E-04 RMS Density R 7.330413747114519E-09 Atomic numbers I N= 10 6 6 6 6 6 6 7 7 7 7 Nuclear charges R N= 10 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 7.00000000E+00 7.00000000E+00 7.00000000E+00 7.00000000E+00 Current cartesian coordinates R N= 30 1.97215226E-31 -7.88860905E-31 1.34735314E+00 1.65003172E-16 -3.94430453E-31 -1.34735314E+00 -1.18329136E-30 2.27761688E+00 2.76737273E+00 -2.78927622E-16 -2.27761688E+00 2.76737273E+00 -2.78927622E-16 -2.27761688E+00 -2.76737273E+00 3.38905415E-16 2.27761688E+00 -2.76737273E+00 -2.76101317E-30 4.10125145E+00 3.93680094E+00 -5.02258445E-16 -4.10125145E+00 3.93680094E+00 4.82119067E-16 4.10125145E+00 -3.93680094E+00 -5.02258445E-16 -4.10125145E+00 -3.93680094E+00 Int Atom Types I N= 10 0 0 0 0 0 0 0 0 0 0 Force Field I 0 MM charges R N= 10 0.00000000E+00 0.00000000E+00 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= 10 12 12 12 12 12 12 14 14 14 14 Real atomic weights R N= 10 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.40030740E+01 1.40030740E+01 1.40030740E+01 1.40030740E+01 Atom residue info I N= 10 0 0 0 0 0 0 0 0 0 0 Atom fragment info I N= 10 0 0 0 0 0 0 0 0 0 0 Atom residue num I N= 10 0 0 0 0 0 0 0 0 0 0 Nuclear spins I N= 10 0 0 0 0 0 0 2 2 2 2 Nuclear ZEff R N= 10 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -4.55000000E+00 -4.55000000E+00 -4.55000000E+00 -4.55000000E+00 Nuclear QMom R N= 10 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.04400000E+00 2.04400000E+00 2.04400000E+00 2.04400000E+00 Nuclear GFac R N= 10 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.03761000E-01 4.03761000E-01 4.03761000E-01 4.03761000E-01 MicOpt I N= 10 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 Constraint Structure R N= 30 -4.37905770E-47 0.00000000E+00 1.37005145E+00 1.67782912E-16 0.00000000E+00 -1.37005145E+00 -2.05433169E-32 2.37299872E+00 2.74010289E+00 -2.90608528E-16 -2.37299872E+00 2.74010289E+00 -2.90608528E-16 -2.37299872E+00 -2.74010289E+00 3.35565824E-16 2.37299872E+00 -2.74010289E+00 -4.22208872E-33 4.72963192E+00 4.10070571E+00 -5.79212859E-16 -4.72963192E+00 4.10070571E+00 5.02191612E-16 4.72963192E+00 -4.10070571E+00 -5.79212859E-16 -4.72963192E+00 -4.10070571E+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= 10 1 1 1 1 1 1 1 1 1 1 Atom Modifiers I N= 10 0 0 0 0 0 0 0 0 0 0 Int Atom Modified Types I N= 10 0 0 0 0 0 0 0 0 0 0 Link Atoms I N= 10 0 0 0 0 0 0 0 0 0 0 Atom Modified MM Charges R N= 10 0.00000000E+00 0.00000000E+00 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= 40 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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= 10 3 3 2 2 2 2 1 1 1 1 IBond I N= 30 2 3 4 1 5 6 1 7 0 1 8 0 2 10 0 2 9 0 3 0 0 4 0 0 6 0 0 5 0 0 RBond R N= 30 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+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= 90 0 0 0 1 1 -2 0 1 -2 0 0 0 1 1 -2 0 1 -2 0 0 0 1 1 -2 0 1 -2 0 0 0 1 1 -2 0 1 -2 0 0 0 1 1 -2 0 1 -2 0 0 0 1 1 -2 0 1 -2 0 0 0 1 1 -2 0 1 -2 0 0 0 1 1 -2 0 1 -2 0 0 0 1 1 -2 0 1 -2 0 0 0 1 1 -2 0 1 -2 Number of primitives per shell I N= 90 7 7 1 3 1 1 1 1 1 7 7 1 3 1 1 1 1 1 7 7 1 3 1 1 1 1 1 7 7 1 3 1 1 1 1 1 7 7 1 3 1 1 1 1 1 7 7 1 3 1 1 1 1 1 7 7 1 3 1 1 1 1 1 7 7 1 3 1 1 1 1 1 7 7 1 3 1 1 1 1 1 7 7 1 3 1 1 1 1 1 Shell to atom map I N= 90 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 Primitive exponents R N= 230 6.66500000E+03 1.00000000E+03 2.28000000E+02 6.47100000E+01 2.10600000E+01 7.49500000E+00 2.79700000E+00 6.66500000E+03 1.00000000E+03 6.47100000E+01 2.10600000E+01 7.49500000E+00 2.79700000E+00 5.21500000E-01 1.59600000E-01 9.43900000E+00 2.00200000E+00 5.45600000E-01 1.51700000E-01 5.50000000E-01 4.69000000E-02 4.04100000E-02 1.51000000E-01 6.66500000E+03 1.00000000E+03 2.28000000E+02 6.47100000E+01 2.10600000E+01 7.49500000E+00 2.79700000E+00 6.66500000E+03 1.00000000E+03 6.47100000E+01 2.10600000E+01 7.49500000E+00 2.79700000E+00 5.21500000E-01 1.59600000E-01 9.43900000E+00 2.00200000E+00 5.45600000E-01 1.51700000E-01 5.50000000E-01 4.69000000E-02 4.04100000E-02 1.51000000E-01 6.66500000E+03 1.00000000E+03 2.28000000E+02 6.47100000E+01 2.10600000E+01 7.49500000E+00 2.79700000E+00 6.66500000E+03 1.00000000E+03 6.47100000E+01 2.10600000E+01 7.49500000E+00 2.79700000E+00 5.21500000E-01 1.59600000E-01 9.43900000E+00 2.00200000E+00 5.45600000E-01 1.51700000E-01 5.50000000E-01 4.69000000E-02 4.04100000E-02 1.51000000E-01 6.66500000E+03 1.00000000E+03 2.28000000E+02 6.47100000E+01 2.10600000E+01 7.49500000E+00 2.79700000E+00 6.66500000E+03 1.00000000E+03 6.47100000E+01 2.10600000E+01 7.49500000E+00 2.79700000E+00 5.21500000E-01 1.59600000E-01 9.43900000E+00 2.00200000E+00 5.45600000E-01 1.51700000E-01 5.50000000E-01 4.69000000E-02 4.04100000E-02 1.51000000E-01 6.66500000E+03 1.00000000E+03 2.28000000E+02 6.47100000E+01 2.10600000E+01 7.49500000E+00 2.79700000E+00 6.66500000E+03 1.00000000E+03 6.47100000E+01 2.10600000E+01 7.49500000E+00 2.79700000E+00 5.21500000E-01 1.59600000E-01 9.43900000E+00 2.00200000E+00 5.45600000E-01 1.51700000E-01 5.50000000E-01 4.69000000E-02 4.04100000E-02 1.51000000E-01 6.66500000E+03 1.00000000E+03 2.28000000E+02 6.47100000E+01 2.10600000E+01 7.49500000E+00 2.79700000E+00 6.66500000E+03 1.00000000E+03 6.47100000E+01 2.10600000E+01 7.49500000E+00 2.79700000E+00 5.21500000E-01 1.59600000E-01 9.43900000E+00 2.00200000E+00 5.45600000E-01 1.51700000E-01 5.50000000E-01 4.69000000E-02 4.04100000E-02 1.51000000E-01 9.04600000E+03 1.35700000E+03 3.09300000E+02 8.77300000E+01 2.85600000E+01 1.02100000E+01 3.83800000E+00 9.04600000E+03 1.35700000E+03 8.77300000E+01 2.85600000E+01 1.02100000E+01 3.83800000E+00 7.46600000E-01 2.24800000E-01 1.35500000E+01 2.91700000E+00 7.97300000E-01 2.18500000E-01 8.17000000E-01 6.12400000E-02 5.61100000E-02 2.30000000E-01 9.04600000E+03 1.35700000E+03 3.09300000E+02 8.77300000E+01 2.85600000E+01 1.02100000E+01 3.83800000E+00 9.04600000E+03 1.35700000E+03 8.77300000E+01 2.85600000E+01 1.02100000E+01 3.83800000E+00 7.46600000E-01 2.24800000E-01 1.35500000E+01 2.91700000E+00 7.97300000E-01 2.18500000E-01 8.17000000E-01 6.12400000E-02 5.61100000E-02 2.30000000E-01 9.04600000E+03 1.35700000E+03 3.09300000E+02 8.77300000E+01 2.85600000E+01 1.02100000E+01 3.83800000E+00 9.04600000E+03 1.35700000E+03 8.77300000E+01 2.85600000E+01 1.02100000E+01 3.83800000E+00 7.46600000E-01 2.24800000E-01 1.35500000E+01 2.91700000E+00 7.97300000E-01 2.18500000E-01 8.17000000E-01 6.12400000E-02 5.61100000E-02 2.30000000E-01 9.04600000E+03 1.35700000E+03 3.09300000E+02 8.77300000E+01 2.85600000E+01 1.02100000E+01 3.83800000E+00 9.04600000E+03 1.35700000E+03 8.77300000E+01 2.85600000E+01 1.02100000E+01 3.83800000E+00 7.46600000E-01 2.24800000E-01 1.35500000E+01 2.91700000E+00 7.97300000E-01 2.18500000E-01 8.17000000E-01 6.12400000E-02 5.61100000E-02 2.30000000E-01 Contraction coefficients R N= 230 6.93516317E-04 5.34150243E-03 2.71366714E-02 1.01992385E-01 2.75508636E-01 4.51086433E-01 2.87565745E-01 6.28313219E-07 -5.48480000E-05 -3.63137064E-03 -1.17983699E-02 -1.10909885E-01 -1.34742247E-01 1.10175849E+00 1.00000000E+00 5.69792516E-02 3.13207212E-01 7.60376742E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 6.93516317E-04 5.34150243E-03 2.71366714E-02 1.01992385E-01 2.75508636E-01 4.51086433E-01 2.87565745E-01 6.28313219E-07 -5.48480000E-05 -3.63137064E-03 -1.17983699E-02 -1.10909885E-01 -1.34742247E-01 1.10175849E+00 1.00000000E+00 5.69792516E-02 3.13207212E-01 7.60376742E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 6.93516317E-04 5.34150243E-03 2.71366714E-02 1.01992385E-01 2.75508636E-01 4.51086433E-01 2.87565745E-01 6.28313219E-07 -5.48480000E-05 -3.63137064E-03 -1.17983699E-02 -1.10909885E-01 -1.34742247E-01 1.10175849E+00 1.00000000E+00 5.69792516E-02 3.13207212E-01 7.60376742E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 6.93516317E-04 5.34150243E-03 2.71366714E-02 1.01992385E-01 2.75508636E-01 4.51086433E-01 2.87565745E-01 6.28313219E-07 -5.48480000E-05 -3.63137064E-03 -1.17983699E-02 -1.10909885E-01 -1.34742247E-01 1.10175849E+00 1.00000000E+00 5.69792516E-02 3.13207212E-01 7.60376742E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 6.93516317E-04 5.34150243E-03 2.71366714E-02 1.01992385E-01 2.75508636E-01 4.51086433E-01 2.87565745E-01 6.28313219E-07 -5.48480000E-05 -3.63137064E-03 -1.17983699E-02 -1.10909885E-01 -1.34742247E-01 1.10175849E+00 1.00000000E+00 5.69792516E-02 3.13207212E-01 7.60376742E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 6.93516317E-04 5.34150243E-03 2.71366714E-02 1.01992385E-01 2.75508636E-01 4.51086433E-01 2.87565745E-01 6.28313219E-07 -5.48480000E-05 -3.63137064E-03 -1.17983699E-02 -1.10909885E-01 -1.34742247E-01 1.10175849E+00 1.00000000E+00 5.69792516E-02 3.13207212E-01 7.60376742E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 7.01708743E-04 5.40299880E-03 2.74729510E-02 1.03514580E-01 2.79586579E-01 4.51317241E-01 2.80626875E-01 9.31882215E-08 -5.92828283E-05 -3.94243747E-03 -1.29877004E-02 -1.19547985E-01 -1.21515281E-01 1.10041280E+00 1.00000000E+00 5.89056768E-02 3.20461107E-01 7.53042062E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 7.01708743E-04 5.40299880E-03 2.74729510E-02 1.03514580E-01 2.79586579E-01 4.51317241E-01 2.80626875E-01 9.31882215E-08 -5.92828283E-05 -3.94243747E-03 -1.29877004E-02 -1.19547985E-01 -1.21515281E-01 1.10041280E+00 1.00000000E+00 5.89056768E-02 3.20461107E-01 7.53042062E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 7.01708743E-04 5.40299880E-03 2.74729510E-02 1.03514580E-01 2.79586579E-01 4.51317241E-01 2.80626875E-01 9.31882215E-08 -5.92828283E-05 -3.94243747E-03 -1.29877004E-02 -1.19547985E-01 -1.21515281E-01 1.10041280E+00 1.00000000E+00 5.89056768E-02 3.20461107E-01 7.53042062E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 7.01708743E-04 5.40299880E-03 2.74729510E-02 1.03514580E-01 2.79586579E-01 4.51317241E-01 2.80626875E-01 9.31882215E-08 -5.92828283E-05 -3.94243747E-03 -1.29877004E-02 -1.19547985E-01 -1.21515281E-01 1.10041280E+00 1.00000000E+00 5.89056768E-02 3.20461107E-01 7.53042062E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 Coordinates of each shell R N= 270 1.97215226E-31 -7.88860905E-31 1.34735314E+00 1.97215226E-31 -7.88860905E-31 1.34735314E+00 1.97215226E-31 -7.88860905E-31 1.34735314E+00 1.97215226E-31 -7.88860905E-31 1.34735314E+00 1.97215226E-31 -7.88860905E-31 1.34735314E+00 1.97215226E-31 -7.88860905E-31 1.34735314E+00 1.97215226E-31 -7.88860905E-31 1.34735314E+00 1.97215226E-31 -7.88860905E-31 1.34735314E+00 1.97215226E-31 -7.88860905E-31 1.34735314E+00 1.65003172E-16 -3.94430453E-31 -1.34735314E+00 1.65003172E-16 -3.94430453E-31 -1.34735314E+00 1.65003172E-16 -3.94430453E-31 -1.34735314E+00 1.65003172E-16 -3.94430453E-31 -1.34735314E+00 1.65003172E-16 -3.94430453E-31 -1.34735314E+00 1.65003172E-16 -3.94430453E-31 -1.34735314E+00 1.65003172E-16 -3.94430453E-31 -1.34735314E+00 1.65003172E-16 -3.94430453E-31 -1.34735314E+00 1.65003172E-16 -3.94430453E-31 -1.34735314E+00 -1.18329136E-30 2.27761688E+00 2.76737273E+00 -1.18329136E-30 2.27761688E+00 2.76737273E+00 -1.18329136E-30 2.27761688E+00 2.76737273E+00 -1.18329136E-30 2.27761688E+00 2.76737273E+00 -1.18329136E-30 2.27761688E+00 2.76737273E+00 -1.18329136E-30 2.27761688E+00 2.76737273E+00 -1.18329136E-30 2.27761688E+00 2.76737273E+00 -1.18329136E-30 2.27761688E+00 2.76737273E+00 -1.18329136E-30 2.27761688E+00 2.76737273E+00 -2.78927622E-16 -2.27761688E+00 2.76737273E+00 -2.78927622E-16 -2.27761688E+00 2.76737273E+00 -2.78927622E-16 -2.27761688E+00 2.76737273E+00 -2.78927622E-16 -2.27761688E+00 2.76737273E+00 -2.78927622E-16 -2.27761688E+00 2.76737273E+00 -2.78927622E-16 -2.27761688E+00 2.76737273E+00 -2.78927622E-16 -2.27761688E+00 2.76737273E+00 -2.78927622E-16 -2.27761688E+00 2.76737273E+00 -2.78927622E-16 -2.27761688E+00 2.76737273E+00 -2.78927622E-16 -2.27761688E+00 -2.76737273E+00 -2.78927622E-16 -2.27761688E+00 -2.76737273E+00 -2.78927622E-16 -2.27761688E+00 -2.76737273E+00 -2.78927622E-16 -2.27761688E+00 -2.76737273E+00 -2.78927622E-16 -2.27761688E+00 -2.76737273E+00 -2.78927622E-16 -2.27761688E+00 -2.76737273E+00 -2.78927622E-16 -2.27761688E+00 -2.76737273E+00 -2.78927622E-16 -2.27761688E+00 -2.76737273E+00 -2.78927622E-16 -2.27761688E+00 -2.76737273E+00 3.38905415E-16 2.27761688E+00 -2.76737273E+00 3.38905415E-16 2.27761688E+00 -2.76737273E+00 3.38905415E-16 2.27761688E+00 -2.76737273E+00 3.38905415E-16 2.27761688E+00 -2.76737273E+00 3.38905415E-16 2.27761688E+00 -2.76737273E+00 3.38905415E-16 2.27761688E+00 -2.76737273E+00 3.38905415E-16 2.27761688E+00 -2.76737273E+00 3.38905415E-16 2.27761688E+00 -2.76737273E+00 3.38905415E-16 2.27761688E+00 -2.76737273E+00 -2.76101317E-30 4.10125145E+00 3.93680094E+00 -2.76101317E-30 4.10125145E+00 3.93680094E+00 -2.76101317E-30 4.10125145E+00 3.93680094E+00 -2.76101317E-30 4.10125145E+00 3.93680094E+00 -2.76101317E-30 4.10125145E+00 3.93680094E+00 -2.76101317E-30 4.10125145E+00 3.93680094E+00 -2.76101317E-30 4.10125145E+00 3.93680094E+00 -2.76101317E-30 4.10125145E+00 3.93680094E+00 -2.76101317E-30 4.10125145E+00 3.93680094E+00 -5.02258445E-16 -4.10125145E+00 3.93680094E+00 -5.02258445E-16 -4.10125145E+00 3.93680094E+00 -5.02258445E-16 -4.10125145E+00 3.93680094E+00 -5.02258445E-16 -4.10125145E+00 3.93680094E+00 -5.02258445E-16 -4.10125145E+00 3.93680094E+00 -5.02258445E-16 -4.10125145E+00 3.93680094E+00 -5.02258445E-16 -4.10125145E+00 3.93680094E+00 -5.02258445E-16 -4.10125145E+00 3.93680094E+00 -5.02258445E-16 -4.10125145E+00 3.93680094E+00 4.82119067E-16 4.10125145E+00 -3.93680094E+00 4.82119067E-16 4.10125145E+00 -3.93680094E+00 4.82119067E-16 4.10125145E+00 -3.93680094E+00 4.82119067E-16 4.10125145E+00 -3.93680094E+00 4.82119067E-16 4.10125145E+00 -3.93680094E+00 4.82119067E-16 4.10125145E+00 -3.93680094E+00 4.82119067E-16 4.10125145E+00 -3.93680094E+00 4.82119067E-16 4.10125145E+00 -3.93680094E+00 4.82119067E-16 4.10125145E+00 -3.93680094E+00 -5.02258445E-16 -4.10125145E+00 -3.93680094E+00 -5.02258445E-16 -4.10125145E+00 -3.93680094E+00 -5.02258445E-16 -4.10125145E+00 -3.93680094E+00 -5.02258445E-16 -4.10125145E+00 -3.93680094E+00 -5.02258445E-16 -4.10125145E+00 -3.93680094E+00 -5.02258445E-16 -4.10125145E+00 -3.93680094E+00 -5.02258445E-16 -4.10125145E+00 -3.93680094E+00 -5.02258445E-16 -4.10125145E+00 -3.93680094E+00 -5.02258445E-16 -4.10125145E+00 -3.93680094E+00 Alpha Orbital Energies R N= 230 -1.54636734E+01 -1.54636724E+01 -1.54636713E+01 -1.54636708E+01 -1.11850353E+01 -1.11841631E+01 -1.11653707E+01 -1.11653649E+01 -1.11653426E+01 -1.11653370E+01 -1.13355179E+00 -1.12274267E+00 -1.11723434E+00 -1.11496583E+00 -1.01261274E+00 -8.80648262E-01 -6.95076853E-01 -6.03358841E-01 -6.01024848E-01 -4.83367940E-01 -4.59380331E-01 -4.57708422E-01 -4.54923054E-01 -4.45749599E-01 -4.23350572E-01 -3.86589744E-01 -3.82417903E-01 -3.73632792E-01 -3.66651738E-01 -3.63438328E-01 -3.47975344E-01 -3.01175061E-01 -1.63722661E-01 1.58857165E-01 1.66425821E-01 1.79123181E-01 1.94257358E-01 1.96681947E-01 1.98066846E-01 2.07014601E-01 2.13359610E-01 2.31570962E-01 2.41446449E-01 2.44987973E-01 2.46452922E-01 2.60302092E-01 2.60606264E-01 2.69066984E-01 2.73601647E-01 2.75562382E-01 2.82274897E-01 2.90218648E-01 2.93147863E-01 3.10319444E-01 3.15936551E-01 3.26742559E-01 3.27997298E-01 3.34260959E-01 3.45842720E-01 3.56853207E-01 3.78878252E-01 3.83985438E-01 3.85308312E-01 3.85739428E-01 3.94079015E-01 3.95472621E-01 3.96775983E-01 3.97097122E-01 3.97788574E-01 4.08136058E-01 4.15134225E-01 4.17827248E-01 4.24234457E-01 4.33946577E-01 4.41113498E-01 4.48234319E-01 5.00545475E-01 5.26102938E-01 5.26263492E-01 5.26473735E-01 5.27728674E-01 5.34994211E-01 5.46253859E-01 5.60933168E-01 5.67362712E-01 6.05023498E-01 6.30177203E-01 6.41555258E-01 6.49443355E-01 6.90710805E-01 6.96658358E-01 7.14172217E-01 7.31668530E-01 7.41011580E-01 7.48370231E-01 7.53420697E-01 7.54737318E-01 7.61943136E-01 7.74972234E-01 7.77860978E-01 7.93436030E-01 8.20901927E-01 8.25943756E-01 8.34232748E-01 8.37977190E-01 8.45044051E-01 8.59749211E-01 8.73861061E-01 8.84216998E-01 8.88492709E-01 9.00366299E-01 9.34861730E-01 9.36249726E-01 9.38671134E-01 9.94267449E-01 9.97756313E-01 1.01375470E+00 1.04585728E+00 1.05209634E+00 1.05637701E+00 1.06366905E+00 1.06804885E+00 1.06940741E+00 1.07458844E+00 1.13919149E+00 1.14135721E+00 1.14582127E+00 1.15266008E+00 1.15674360E+00 1.15984412E+00 1.17042012E+00 1.17484256E+00 1.17627565E+00 1.17996004E+00 1.19018952E+00 1.20368369E+00 1.20708227E+00 1.23151539E+00 1.27401121E+00 1.28387546E+00 1.28776539E+00 1.31956635E+00 1.33215333E+00 1.36667706E+00 1.38132872E+00 1.38296695E+00 1.43928305E+00 1.45505364E+00 1.45516076E+00 1.49104027E+00 1.52563939E+00 1.53889203E+00 1.56574689E+00 1.59949400E+00 1.62127312E+00 1.69873387E+00 1.70066753E+00 1.71444915E+00 1.71818594E+00 1.75100648E+00 1.78494725E+00 1.81869541E+00 1.82130142E+00 1.82926494E+00 1.84136848E+00 1.84219946E+00 1.84266887E+00 1.84674368E+00 1.85051102E+00 1.87797378E+00 1.87992825E+00 1.88074112E+00 1.92321776E+00 1.93209396E+00 1.93721643E+00 1.93876140E+00 1.98986889E+00 1.99133147E+00 1.99616073E+00 2.02382791E+00 2.02459839E+00 2.03462639E+00 2.12657771E+00 2.14760983E+00 2.15451715E+00 2.16153172E+00 2.20223065E+00 2.21190146E+00 2.21221930E+00 2.28029792E+00 2.29000482E+00 2.34819788E+00 2.42080311E+00 2.42242507E+00 2.48554175E+00 2.50248598E+00 2.50832779E+00 2.51997271E+00 2.61320045E+00 2.72764669E+00 2.74353037E+00 2.74488349E+00 2.75307441E+00 2.75575727E+00 2.76052713E+00 2.76188244E+00 2.78768903E+00 2.79019659E+00 2.86717284E+00 2.87301304E+00 2.92950741E+00 2.94019417E+00 3.01095398E+00 3.07479434E+00 3.11986180E+00 3.12885847E+00 3.14459320E+00 3.28248167E+00 3.40442845E+00 3.48743175E+00 3.55355277E+00 3.55559927E+00 3.57884078E+00 3.62931872E+00 3.65221589E+00 3.69625417E+00 3.73180522E+00 3.74817556E+00 3.90090327E+00 4.36353590E+00 Beta Orbital Energies R N= 230 -1.54524439E+01 -1.54524436E+01 -1.54524434E+01 -1.54524427E+01 -1.11745406E+01 -1.11739759E+01 -1.11734776E+01 -1.11734707E+01 -1.11730830E+01 -1.11726268E+01 -1.11980783E+00 -1.10733448E+00 -1.10085023E+00 -1.09774772E+00 -9.81548561E-01 -8.45861874E-01 -6.95417554E-01 -6.05805143E-01 -6.02281496E-01 -4.40454836E-01 -4.40077005E-01 -4.37819251E-01 -4.37031417E-01 -4.28551346E-01 -3.83216498E-01 -3.67689505E-01 -3.59248680E-01 -3.55565002E-01 -3.53807733E-01 -3.47111420E-01 -3.34682961E-01 -1.98863276E-01 1.58942518E-01 1.60912486E-01 1.66538630E-01 1.79367608E-01 1.95496373E-01 1.97043797E-01 1.98858832E-01 2.06040396E-01 2.12834630E-01 2.31958103E-01 2.43221828E-01 2.44302325E-01 2.46170299E-01 2.58886464E-01 2.60298478E-01 2.66998219E-01 2.79551746E-01 2.84033983E-01 2.89525109E-01 2.92885953E-01 2.96422239E-01 3.11089366E-01 3.13515362E-01 3.28853550E-01 3.42239671E-01 3.43464605E-01 3.46642999E-01 3.54859471E-01 3.78639892E-01 3.83837670E-01 3.87113195E-01 3.89068367E-01 3.93707688E-01 3.96922969E-01 3.98114928E-01 3.99279656E-01 4.02579908E-01 4.11330651E-01 4.17609379E-01 4.36880948E-01 4.40339029E-01 4.42391494E-01 4.44871504E-01 4.48100940E-01 5.03329371E-01 5.23612837E-01 5.27988666E-01 5.32641941E-01 5.38580689E-01 5.47916076E-01 5.66266460E-01 5.67279636E-01 5.79226321E-01 5.97661962E-01 6.27940577E-01 6.33457561E-01 6.47476078E-01 6.89133305E-01 7.02102534E-01 7.15004824E-01 7.30462066E-01 7.43342519E-01 7.48521302E-01 7.50423660E-01 7.57839553E-01 7.63114126E-01 7.73845616E-01 7.85013577E-01 7.92688006E-01 8.19257820E-01 8.29102856E-01 8.39091776E-01 8.41711233E-01 8.62177718E-01 8.67001029E-01 8.77196403E-01 8.91339875E-01 8.93457585E-01 9.01256973E-01 9.39924918E-01 9.49794685E-01 9.51540766E-01 9.92889899E-01 1.00083611E+00 1.01916948E+00 1.04938800E+00 1.05688688E+00 1.06533595E+00 1.07366738E+00 1.07374376E+00 1.07839866E+00 1.08895855E+00 1.14218956E+00 1.14783801E+00 1.15264734E+00 1.15448766E+00 1.16135472E+00 1.16643254E+00 1.17444524E+00 1.17924061E+00 1.17985231E+00 1.18363229E+00 1.19432291E+00 1.20828271E+00 1.22287427E+00 1.23242824E+00 1.27800520E+00 1.28703876E+00 1.28786290E+00 1.31960948E+00 1.33235825E+00 1.36815336E+00 1.37868880E+00 1.38357789E+00 1.44752703E+00 1.45176188E+00 1.45247050E+00 1.50633312E+00 1.52766995E+00 1.53778119E+00 1.57143440E+00 1.60007102E+00 1.61941110E+00 1.69775784E+00 1.70208743E+00 1.73021535E+00 1.73447785E+00 1.75670432E+00 1.79021518E+00 1.80697761E+00 1.81365697E+00 1.82823825E+00 1.84001471E+00 1.84163582E+00 1.85596769E+00 1.85682118E+00 1.86536175E+00 1.88345103E+00 1.88915777E+00 1.89416931E+00 1.91802014E+00 1.93408865E+00 1.94222934E+00 1.94322376E+00 1.98541471E+00 1.99117851E+00 1.99506830E+00 2.02599053E+00 2.03145784E+00 2.03823573E+00 2.13301260E+00 2.14458224E+00 2.15179067E+00 2.16107925E+00 2.21158034E+00 2.21275545E+00 2.22771735E+00 2.28128614E+00 2.29165393E+00 2.35568275E+00 2.42164309E+00 2.42510270E+00 2.49058708E+00 2.51369782E+00 2.52599703E+00 2.53602909E+00 2.62223195E+00 2.74524537E+00 2.76052689E+00 2.76394156E+00 2.77037438E+00 2.77392950E+00 2.78568681E+00 2.78697361E+00 2.81044411E+00 2.81447302E+00 2.87715636E+00 2.88625748E+00 2.93448447E+00 2.94859274E+00 3.01712028E+00 3.09057692E+00 3.13334748E+00 3.13513623E+00 3.15997621E+00 3.29491977E+00 3.40864823E+00 3.48983292E+00 3.55879887E+00 3.56006830E+00 3.58355159E+00 3.63457278E+00 3.65648434E+00 3.69934905E+00 3.73977806E+00 3.75246221E+00 3.90347330E+00 4.36902360E+00 Alpha MO coefficients R N= 52900 -1.97382980E-05 1.44552753E-04 2.24668520E-02 0.00000000E+00 0.00000000E+00 2.13913409E-04 0.00000000E+00 0.00000000E+00 -2.26950634E-02 1.42589201E-05 0.00000000E+00 0.00000000E+00 -2.59870789E-04 0.00000000E+00 -1.59536867E-02 0.00000000E+00 0.00000000E+00 -5.81038560E-03 9.27302307E-03 0.00000000E+00 0.00000000E+00 7.28732042E-03 0.00000000E+00 1.97382980E-05 -1.44552753E-04 -2.24668520E-02 0.00000000E+00 0.00000000E+00 2.13913409E-04 0.00000000E+00 0.00000000E+00 -2.26950634E-02 -1.42589201E-05 0.00000000E+00 0.00000000E+00 2.59870789E-04 0.00000000E+00 1.59536867E-02 0.00000000E+00 0.00000000E+00 -5.81038560E-03 -9.27302307E-03 0.00000000E+00 0.00000000E+00 -7.28732042E-03 0.00000000E+00 1.42243657E-04 2.46345679E-04 1.87143753E-02 0.00000000E+00 -1.00865810E-04 -1.20876774E-04 0.00000000E+00 4.19198279E-03 -6.91520020E-04 4.70744458E-05 0.00000000E+00 -4.73515951E-04 3.84878270E-04 0.00000000E+00 1.71646054E-02 0.00000000E+00 -1.96762075E-03 -8.56585766E-04 6.70820189E-04 0.00000000E+00 1.83439903E-03 -5.22122774E-04 0.00000000E+00 1.42243657E-04 2.46345679E-04 1.87143753E-02 0.00000000E+00 1.00865810E-04 -1.20876774E-04 0.00000000E+00 -4.19198279E-03 -6.91520020E-04 4.70744458E-05 0.00000000E+00 4.73515951E-04 3.84878270E-04 0.00000000E+00 1.71646054E-02 0.00000000E+00 1.96762075E-03 -8.56585766E-04 6.70820189E-04 0.00000000E+00 -1.83439903E-03 -5.22122774E-04 0.00000000E+00 -1.42243657E-04 -2.46345679E-04 -1.87143753E-02 0.00000000E+00 -1.00865810E-04 -1.20876774E-04 0.00000000E+00 4.19198279E-03 -6.91520020E-04 -4.70744458E-05 0.00000000E+00 4.73515951E-04 -3.84878270E-04 0.00000000E+00 -1.71646054E-02 0.00000000E+00 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0.00000000E+00 5.91414493E-01 3.22256320E+00 -1.10661623E+02 0.00000000E+00 0.00000000E+00 2.17631794E-01 0.00000000E+00 0.00000000E+00 -7.80574303E+01 -5.82910458E-01 0.00000000E+00 0.00000000E+00 1.13031607E+00 0.00000000E+00 -2.68797981E+01 0.00000000E+00 0.00000000E+00 4.61329462E+00 -3.39337063E+01 0.00000000E+00 0.00000000E+00 -1.84776531E+01 0.00000000E+00 2.09899840E-01 1.11232568E+00 1.94588783E+01 0.00000000E+00 1.58493790E-01 8.49086946E-02 0.00000000E+00 3.34435631E-01 -1.28949353E+01 2.17993674E-02 0.00000000E+00 -5.67052131E-01 6.89481955E-01 0.00000000E+00 -1.89374096E+01 0.00000000E+00 1.51502580E+00 1.61236776E+00 3.00856882E+00 0.00000000E+00 -1.03438925E-01 4.00131597E+00 0.00000000E+00 2.09899840E-01 1.11232568E+00 1.94588783E+01 0.00000000E+00 -1.58493790E-01 8.49086946E-02 0.00000000E+00 -3.34435631E-01 -1.28949353E+01 2.17993674E-02 0.00000000E+00 5.67052131E-01 6.89481955E-01 0.00000000E+00 -1.89374096E+01 0.00000000E+00 -1.51502580E+00 1.61236776E+00 3.00856882E+00 0.00000000E+00 1.03438925E-01 4.00131597E+00 0.00000000E+00 -2.09899840E-01 -1.11232568E+00 -1.94588783E+01 0.00000000E+00 1.58493790E-01 8.49086946E-02 0.00000000E+00 3.34435631E-01 -1.28949353E+01 -2.17993674E-02 0.00000000E+00 5.67052131E-01 -6.89481955E-01 0.00000000E+00 1.89374096E+01 0.00000000E+00 1.51502580E+00 1.61236776E+00 -3.00856882E+00 0.00000000E+00 1.03438925E-01 -4.00131597E+00 0.00000000E+00 -2.09899840E-01 -1.11232568E+00 -1.94588783E+01 0.00000000E+00 -1.58493790E-01 8.49086946E-02 0.00000000E+00 -3.34435631E-01 -1.28949353E+01 -2.17993674E-02 0.00000000E+00 -5.67052131E-01 -6.89481955E-01 0.00000000E+00 1.89374096E+01 0.00000000E+00 -1.51502580E+00 1.61236776E+00 -3.00856882E+00 0.00000000E+00 -1.03438925E-01 -4.00131597E+00 0.00000000E+00 4.73838853E-02 4.33585646E-01 2.45242568E+00 0.00000000E+00 -2.76721925E-01 -1.99221541E-01 0.00000000E+00 5.58595625E-01 3.06178553E-01 2.66421710E-02 0.00000000E+00 -3.48598108E-03 5.26110740E-02 0.00000000E+00 5.01870917E+00 0.00000000E+00 -7.03790222E-01 -7.93264111E-01 -9.80895062E-02 0.00000000E+00 -4.66948647E-01 -7.14048555E-02 0.00000000E+00 4.73838853E-02 4.33585646E-01 2.45242568E+00 0.00000000E+00 2.76721925E-01 -1.99221541E-01 0.00000000E+00 -5.58595625E-01 3.06178553E-01 2.66421710E-02 0.00000000E+00 3.48598108E-03 5.26110740E-02 0.00000000E+00 5.01870917E+00 0.00000000E+00 7.03790222E-01 -7.93264111E-01 -9.80895062E-02 0.00000000E+00 4.66948647E-01 -7.14048555E-02 0.00000000E+00 -4.73838853E-02 -4.33585646E-01 -2.45242568E+00 0.00000000E+00 2.76721925E-01 -1.99221541E-01 0.00000000E+00 -5.58595625E-01 3.06178553E-01 -2.66421710E-02 0.00000000E+00 -3.48598108E-03 -5.26110740E-02 0.00000000E+00 -5.01870917E+00 0.00000000E+00 7.03790222E-01 -7.93264111E-01 9.80895062E-02 0.00000000E+00 -4.66948647E-01 7.14048555E-02 0.00000000E+00 -4.73838853E-02 -4.33585646E-01 -2.45242568E+00 0.00000000E+00 -2.76721925E-01 -1.99221541E-01 0.00000000E+00 5.58595625E-01 3.06178553E-01 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-4.28298748E-19 -1.19615020E-18 -2.12353567E-02 -2.88003947E-19 -3.68418661E-19 -1.16441597E-02 3.80760689E-03 -1.42288977E-19 3.14887256E-19 4.75186527E-19 3.89321185E-03 -1.28706612E-32 -4.32225804E-19 4.13942010E-03 -4.33655107E-33 -3.95331761E-19 -1.00815025E-20 3.21546541E-03 -3.23375296E-20 5.12941046E-20 4.26801414E-19 -1.28706612E-32 3.28530225E-02 -1.25637335E-18 -4.33655107E-33 7.17229171E-03 -3.95304256E-19 -8.85944342E-21 -3.17577823E-33 5.11411338E-03 3.59128679E-03 -8.60960568E-03 -1.58037772E-03 -1.30816535E-19 -6.93331013E-19 -1.24387964E-02 8.65940749E-20 -8.65665708E-20 1.51733416E-03 1.68419286E-03 6.99838575E-20 -9.73786009E-21 1.56088049E-03 -1.93198910E-33 4.14196224E-33 7.90864602E-33 5.95976179E-20 5.02916861E-19 -8.25612608E-33 6.33665946E-20 1.09794051E-19 -5.53188245E-33 2.19202001E-33 2.75090524E-20 5.65737169E-20 7.53319473E-34 1.41843773E-03 -3.52882001E-02 -1.49168568E-01 -1.61415148E-01 -9.74610123E-19 -9.74610123E-19 -6.36663648E-02 7.24370203E-18 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1.38165775E-04 -2.90323293E-20 5.81000415E-05 3.42571171E-21 1.47245169E-21 -2.54831198E-21 5.90157927E-05 -3.64401388E-21 1.38147519E-21 1.36159849E-04 4.54855133E-21 -9.49287737E-21 -2.86464807E-20 3.35123752E-05 -4.53962836E-21 4.05984875E-21 2.54047208E-04 -7.28345168E-21 -1.10474634E-22 -2.15765476E-21 9.23312350E-05 2.59045416E-21 1.91389477E-21 -1.40769357E-04 -1.24019923E-20 3.47573197E-05 -1.09415599E-22 1.10849165E-21 1.93031293E-21 -3.91758402E-05 2.49513439E-21 5.97759224E-22 -2.14755136E-05 -9.83788899E-21 2.45625499E-20 5.11186498E-20 -1.61940725E-03 1.31102489E-20 2.54994692E-20 -1.95949691E-03 1.17189956E-20 2.47451972E-20 -1.75769982E-21 3.40917685E-05 -1.05879207E-21 6.50861702E-22 7.39475104E-05 2.94179931E-20 -2.42805264E-05 -5.18548538E-22 1.64140792E-21 -4.30883536E-22 -1.00866460E-04 5.53430660E-21 -4.78870893E-21 -1.82498337E-04 -2.41072575E-22 2.30187808E-22 -8.21139933E-21 4.30729821E-04 -4.20765870E-21 -9.27076492E-21 1.92902246E-04 6.43055972E-21 -2.49684384E-21 -1.74642769E-21 4.97988479E-05 6.93986801E-22 -1.91178643E-22 -7.64118976E-05 1.80445478E-20 4.10206739E-05 -2.97164492E-21 -6.56140566E-22 -1.30947733E-22 7.54318172E-05 -1.07671248E-21 1.34424795E-21 -2.20260545E-05 3.33888693E-22 -3.94288253E-22 2.21173930E-21 5.56170864E-04 5.80907839E-22 -8.76673451E-21 3.62707726E-04 -4.03776699E-22 -6.60433439E-21 3.33124684E-22 -7.15396403E-06 2.30808011E-22 -9.29852340E-23 -8.02515129E-06 7.80593396E-21 1.26702862E-04 -1.79557462E-21 -3.17714338E-21 -4.82349731E-23 1.07129941E-05 1.49911155E-22 1.33666291E-22 6.69072122E-06 -1.14925012E-21 2.88897688E-21 6.42635227E-21 6.89778776E-04 -1.10821278E-21 -8.28138269E-21 4.74867443E-04 4.58246509E-22 -6.15992441E-21 1.95862962E-22 -1.31866208E-05 -1.48521863E-23 5.86841031E-23 1.74554508E-05 3.65015392E-21 1.53073345E-04 1.15506151E-22 -2.57021001E-21 -8.56173666E-22 2.23702144E-05 -8.81314465E-23 3.06165757E-22 -7.28796852E-11 -4.47593890E-22 5.18356183E-22 -1.70544283E-21 -2.12881536E-04 5.04631653E-22 3.40114701E-21 -1.52283270E-04 4.56208416E-22 2.27169901E-21 -4.84002915E-22 1.04582711E-05 4.27648449E-22 2.04424060E-22 -1.47305738E-05 -5.51553623E-21 -6.02980295E-05 1.42840411E-21 5.10688935E-22 -2.71950159E-22 -3.43477981E-06 2.94871714E-22 -2.96236447E-22 -1.81321705E-05 1.06450114E-20 -2.63482946E-20 -3.98402301E-20 1.41762758E-03 6.73553101E-21 -5.13507954E-21 9.67297841E-04 2.34262238E-21 -4.64370493E-21 7.09787521E-22 -9.01497177E-06 1.10520646E-21 -1.26791538E-21 -1.67774534E-05 -1.60309793E-20 -3.97412031E-05 1.55424246E-24 7.75301388E-22 2.96030837E-22 3.60073058E-06 1.46024621E-22 1.11004013E-22 1.02013824E-06 Cartesian Gradient R N= 30 -1.69084151E-15 -2.39807094E-14 -3.64132528E-04 -1.79215728E-16 -1.06027378E-14 3.64132528E-04 3.03213953E-15 7.37012378E-06 1.26107116E-04 4.10224605E-15 -7.37012377E-06 1.26107116E-04 2.76301164E-15 -7.37012380E-06 -1.26107116E-04 -7.62592910E-16 7.37012363E-06 -1.26107116E-04 -2.12991566E-15 4.21263359E-05 4.33809408E-07 -2.83668675E-15 -4.21263357E-05 4.33809461E-07 7.94300759E-16 4.21263358E-05 -4.33809646E-07 -3.09244543E-15 -4.21263357E-05 -4.33809454E-07 Dipole Moment R N= 3 4.33058964E-16 -3.03576608E-18 -2.81545620E-15 Anisotropic Hyperfine tensors R N= 60 4.80077619E-01 -9.80809127E-18 -2.36256016E-01 2.25422055E-17 1.32220623E-14 -2.43821603E-01 4.80077619E-01 -2.54409308E-17 -2.36256016E-01 1.83744553E-17 7.60736960E-14 -2.43821603E-01 -1.44453398E-01 -2.91109561E-18 1.23180241E-01 6.85182452E-19 1.06928777E-01 2.12731570E-02 -1.44453398E-01 8.73097849E-18 1.23180241E-01 -3.86904419E-18 -1.06928777E-01 2.12731570E-02 -1.44453398E-01 7.86288496E-18 1.23180241E-01 2.38313087E-18 1.06928777E-01 2.12731570E-02 -1.44453398E-01 3.89848085E-18 1.23180241E-01 -4.31420056E-18 -1.06928777E-01 2.12731570E-02 4.35262174E-01 1.58462883E-19 -2.81737770E-01 -1.25807834E-18 -1.42065607E-01 -1.53524405E-01 4.35262174E-01 -4.30344872E-18 -2.81737770E-01 -2.38832904E-18 1.42065607E-01 -1.53524405E-01 4.35262174E-01 -2.32936797E-18 -2.81737770E-01 -2.94693867E-18 1.42065607E-01 -1.53524405E-01 4.35262174E-01 -1.83649686E-18 -2.81737770E-01 2.72590612E-18 -1.42065607E-01 -1.53524405E-01 Isotropic Hyperfine splittings R N= 10 8.40386293E-02 8.40386293E-02 -9.42045038E-02 -9.42045038E-02 -9.42045038E-02 -9.42045038E-02 8.43797725E-02 8.43797725E-02 8.43797725E-02 8.43797725E-02 QEq coupling tensors R N= 60 2.74305006E-01 1.10596680E-16 -2.17661791E-01 -8.27813607E-17 2.05946371E-14 -5.66432147E-02 2.74305006E-01 1.92242867E-16 -2.17661791E-01 -5.94323856E-18 -5.34572386E-14 -5.66432147E-02 -2.10803006E-01 2.54135977E-17 2.18506334E-01 -1.06676438E-17 2.50632032E-01 -7.70332780E-03 -2.10803006E-01 1.21367031E-17 2.18506334E-01 1.68909093E-17 -2.50632032E-01 -7.70332780E-03 -2.10803006E-01 9.12551603E-17 2.18506334E-01 3.72430084E-17 2.50632032E-01 -7.70332780E-03 -2.10803006E-01 5.32020466E-17 2.18506334E-01 2.38598168E-18 -2.50632032E-01 -7.70332780E-03 -2.12242583E-01 3.95595601E-18 4.11999391E-01 -7.53614113E-18 6.57976936E-01 -1.99756809E-01 -2.12242583E-01 3.53422528E-16 4.11999391E-01 -2.15283711E-16 -6.57976936E-01 -1.99756809E-01 -2.12242583E-01 2.20630980E-16 4.11999391E-01 -1.29418918E-16 -6.57976936E-01 -1.99756809E-01 -2.12242583E-01 3.19404631E-16 4.11999391E-01 2.05740954E-16 6.57976936E-01 -1.99756809E-01 Mulliken Charges R N= 10 1.90517240E+00 1.90517240E+00 -8.35542348E-01 -8.35542348E-01 -8.35542348E-01 -8.35542348E-01 -3.67043851E-01 -3.67043851E-01 -3.67043851E-01 -3.67043851E-01 Optimization MaxStp I 100 Optimization Job offset I 0 Optimization Num results per geometry I 2 Optimization Num geometry variables I 30 Opt point 1 Results for each geome R N= 16 0.00000000E+00 0.00000000E+00 -4.44768577E+02 0.00000000E+00 -4.45000941E+02 0.00000000E+00 -4.45032870E+02 0.00000000E+00 -4.45066427E+02 0.00000000E+00 -4.45075444E+02 0.00000000E+00 -4.45075726E+02 0.00000000E+00 -4.45075741E+02 0.00000000E+00 Opt point 1 Geometries R N= 240 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.23259516E-32 0.00000000E+00 1.36664716E+00 1.67366007E-16 3.94430453E-31 -1.36664716E+00 -1.23259516E-32 2.34581388E+00 2.74096564E+00 -2.87279346E-16 -2.34581388E+00 2.74096564E+00 -2.87279346E-16 -2.34581388E+00 -2.74096564E+00 3.35671479E-16 2.34581388E+00 -2.74096564E+00 3.45126646E-31 4.56520251E+00 4.04311188E+00 -5.59076064E-16 -4.56520251E+00 4.04311188E+00 4.95138403E-16 4.56520251E+00 -4.04311188E+00 -5.59076064E-16 -4.56520251E+00 -4.04311188E+00 1.03240476E-32 0.00000000E+00 1.36183277E+00 1.66776415E-16 -1.57772181E-30 -1.36183277E+00 9.55563438E-32 2.30744175E+00 2.74169103E+00 -2.82580115E-16 -2.30744175E+00 2.74169103E+00 -2.82580115E-16 -2.30744175E+00 -2.74169103E+00 3.35760315E-16 2.30744175E+00 -2.74169103E+00 3.36593673E-31 4.33434515E+00 3.95801215E+00 -5.30804191E-16 -4.33434515E+00 3.95801215E+00 4.84716691E-16 4.33434515E+00 -3.95801215E+00 -5.30804191E-16 -4.33434515E+00 -3.95801215E+00 -3.69778549E-32 0.00000000E+00 1.36002182E+00 1.66554637E-16 3.15544362E-30 -1.36002182E+00 -7.14905195E-31 2.33933397E+00 2.73918425E+00 -2.86485786E-16 -2.33933397E+00 2.73918425E+00 -2.86485786E-16 -2.33933397E+00 -2.73918425E+00 3.35453322E-16 2.33933397E+00 -2.73918425E+00 -1.38050658E-30 4.32214323E+00 3.91254718E+00 -5.29309887E-16 -4.32214323E+00 3.91254718E+00 4.79148838E-16 4.32214323E+00 -3.91254718E+00 -5.29309887E-16 -4.32214323E+00 -3.91254718E+00 0.00000000E+00 -7.88860905E-31 1.35154408E+00 1.65516413E-16 0.00000000E+00 -1.35154408E+00 -1.57772181E-30 2.22858799E+00 2.76618535E+00 -2.72923315E-16 -2.22858799E+00 2.76618535E+00 -2.72923315E-16 -2.22858799E+00 -2.76618535E+00 3.38760004E-16 2.22858799E+00 -2.76618535E+00 -4.33873498E-30 4.01174305E+00 3.90755331E+00 -4.91296828E-16 -4.01174305E+00 3.90755331E+00 4.78537266E-16 4.01174305E+00 -3.90755331E+00 -4.91296828E-16 -4.01174305E+00 -3.90755331E+00 1.97215226E-31 0.00000000E+00 1.34632938E+00 1.64877797E-16 -7.88860905E-31 -1.34632938E+00 0.00000000E+00 2.25375558E+00 2.78012099E+00 -2.76005455E-16 -2.25375558E+00 2.78012099E+00 -2.76005455E-16 -2.25375558E+00 -2.78012099E+00 3.40466627E-16 2.25375558E+00 -2.78012099E+00 3.94430453E-31 4.07281907E+00 3.96076731E+00 -4.98776483E-16 -4.07281907E+00 3.96076731E+00 4.85054101E-16 4.07281907E+00 -3.96076731E+00 -4.98776483E-16 -4.07281907E+00 -3.96076731E+00 3.94430453E-31 3.94430453E-31 1.34586599E+00 1.64821048E-16 -3.94430453E-31 -1.34586599E+00 3.94430453E-31 2.28005469E+00 2.76845860E+00 -2.79226168E-16 -2.28005469E+00 2.76845860E+00 -2.79226168E-16 -2.28005469E+00 -2.76845860E+00 3.39038396E-16 2.28005469E+00 -2.76845860E+00 1.57772181E-30 4.10283936E+00 3.93782941E+00 -5.02452908E-16 -4.10283936E+00 3.93782941E+00 4.82245019E-16 4.10283936E+00 -3.93782941E+00 -5.02452908E-16 -4.10283936E+00 -3.93782941E+00 1.97215226E-31 -7.88860905E-31 1.34735314E+00 1.65003172E-16 -3.94430453E-31 -1.34735314E+00 -1.18329136E-30 2.27761688E+00 2.76737273E+00 -2.78927622E-16 -2.27761688E+00 2.76737273E+00 -2.78927622E-16 -2.27761688E+00 -2.76737273E+00 3.38905415E-16 2.27761688E+00 -2.76737273E+00 -2.76101317E-30 4.10125145E+00 3.93680094E+00 -5.02258445E-16 -4.10125145E+00 3.93680094E+00 4.82119067E-16 4.10125145E+00 -3.93680094E+00 -5.02258445E-16 -4.10125145E+00 -3.93680094E+00 Opt point 1 Gradient at each geome R N= 240 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -7.54710046E-16 7.99360578E-15 -8.79378390E-03 -4.00735922E-16 -3.77475828E-14 8.79378390E-03 1.84491691E-15 -1.99838728E-01 -1.25355226E-01 2.63199357E-15 1.99838728E-01 -1.25355226E-01 2.34572163E-15 1.99838728E-01 1.25355226E-01 -1.64746301E-16 -1.99838728E-01 1.25355226E-01 -1.64774528E-15 2.28511555E-01 1.33908248E-01 -1.87650400E-15 -2.28511555E-01 1.33908248E-01 2.13703130E-16 2.28511555E-01 -1.33908248E-01 -2.19189371E-15 -2.28511555E-01 -1.33908248E-01 -1.05454774E-15 9.32587341E-15 4.00476627E-03 -2.72795084E-16 0.00000000E+00 -4.00476627E-03 2.20605301E-15 -1.20762411E-01 -7.69574069E-02 3.33928641E-15 1.20762411E-01 -7.69574069E-02 2.54198416E-15 1.20762411E-01 7.69574069E-02 -4.83931431E-16 -1.20762411E-01 7.69574069E-02 -1.80590677E-15 1.30692194E-01 7.81979469E-02 -2.32588665E-15 -1.30692194E-01 7.81979469E-02 4.98398802E-16 1.30692194E-01 -7.81979469E-02 -2.64265472E-15 -1.30692194E-01 -7.81979469E-02 -1.09766674E-15 1.77635684E-14 -3.25359582E-03 8.52562962E-18 2.19824159E-14 3.25359582E-03 2.26184505E-15 -9.06310951E-02 -6.03680119E-02 3.32278139E-15 9.06310951E-02 -6.03680119E-02 2.45251928E-15 9.06310951E-02 6.03680119E-02 -3.61360997E-16 -9.06310951E-02 6.03680119E-02 -1.85442798E-15 1.10494332E-01 6.51390148E-02 -2.50278055E-15 -1.10494332E-01 6.51390148E-02 5.85508928E-16 1.10494332E-01 -6.51390148E-02 -2.81494402E-15 -1.10494332E-01 -6.51390148E-02 -2.03386706E-15 -5.32907052E-15 2.15534938E-02 -7.41681733E-16 -4.08562073E-14 -2.15534938E-02 3.52255283E-15 4.04316492E-02 3.16773271E-02 4.70311979E-15 -4.04316492E-02 3.16773271E-02 3.50049956E-15 -4.04316492E-02 -3.16773271E-02 -1.03670209E-15 4.04316492E-02 -3.16773271E-02 -2.33154636E-15 -6.23351115E-02 -4.07877410E-02 -2.99860121E-15 6.23351115E-02 -4.07877410E-02 6.63267843E-16 -6.23351115E-02 4.07877410E-02 -3.24704157E-15 6.23351115E-02 4.07877410E-02 -1.72410496E-15 9.76996262E-15 2.05458626E-03 -3.37256769E-16 5.77315973E-15 -2.05458626E-03 3.09921173E-15 -8.93039655E-03 -1.93773080E-03 4.16890658E-15 8.93039655E-03 -1.93773080E-03 2.83036371E-15 8.93039655E-03 1.93773080E-03 -8.67314083E-16 -8.93039655E-03 1.93773080E-03 -2.13713490E-15 2.22290534E-03 9.97640655E-04 -2.78165761E-15 -2.22290534E-03 9.97640655E-04 7.76693510E-16 2.22290534E-03 -9.97640655E-04 -3.02770722E-15 -2.22290534E-03 -9.97640655E-04 -1.68896395E-15 -7.10542736E-15 -2.98531720E-03 -1.67983888E-16 -1.02695630E-14 2.98531720E-03 3.03329218E-15 1.98558036E-03 1.35391933E-03 4.09588717E-15 -1.98558036E-03 1.35391933E-03 2.76088118E-15 -1.98558036E-03 -1.35391933E-03 -7.59275401E-16 1.98558036E-03 -1.35391933E-03 -2.13041894E-15 -6.89624462E-04 -4.78200130E-04 -2.84364296E-15 6.89624462E-04 -4.78200130E-04 8.00410152E-16 -6.89624462E-04 4.78200130E-04 -3.10018554E-15 6.89624462E-04 4.78200130E-04 -1.69076309E-15 -2.39808173E-14 -3.64132528E-04 -1.79294146E-16 -1.06026299E-14 3.64132528E-04 3.03211456E-15 7.37012378E-06 1.26107116E-04 4.10221671E-15 -7.37012377E-06 1.26107116E-04 2.76303661E-15 -7.37012380E-06 -1.26107116E-04 -7.62563568E-16 7.37012363E-06 -1.26107116E-04 -2.12990327E-15 4.21263359E-05 4.33809408E-07 -2.83669933E-15 -4.21263357E-05 4.33809461E-07 7.94313335E-16 4.21263358E-05 -4.33809646E-07 -3.09245782E-15 -4.21263357E-05 -4.33809454E-07 Optimization Number of geometries I N= 1 8