pyridine4Hm2 Freq RB3LYP LANL2DZ Number of atoms I 15 Charge I -2 Multiplicity I 1 Number of electrons I 48 Number of alpha electrons I 24 Number of beta electrons I 24 Number of basis functions I 72 Number of independant functions I 72 Number of point charges in /Mol/ I 0 Number of translation vectors I 0 Number of symbols in /Mol/ I 0 Info1-9 I N= 9 74 5 1002 0 0 100 6 18 -501 Num ILSW I 100 ILSW I N= 100 0 0 0 1 2 0 0 0 0 0 402 200000 0 0 0 0 0 0 0 800000 0 0 1 0 1 1 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 720000 810000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 48 Highest angular momentum I 1 Largest degree of contraction I 7 Number of primitive shells I 126 Pure/Cartesian d shells I 0 Pure/Cartesian f shells I 0 Virial Ratio R 2.006191921302112E+00 SCF Energy R -2.503233757330964E+02 Total Energy R -2.503233757330964E+02 RMS Force R 1.273613964574501E-04 RMS Density R 1.011838786751596E-09 Atomic numbers I N= 15 6 6 6 6 6 7 1 1 1 1 1 1 1 1 1 Nuclear charges R N= 15 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 7.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 Current cartesian coordinates R N= 45 1.14557621E+00 -7.76325524E-01 -1.20224232E+00 5.13217202E-01 -7.88279380E-01 1.33323338E+00 2.19720220E+00 1.75645197E-01 3.43057032E+00 4.64126758E+00 1.05226356E+00 2.23694587E+00 5.14101488E+00 1.00483495E+00 -3.27567484E-01 3.50652714E+00 4.67899750E-02 -2.28469699E+00 2.50737711E+00 -1.26607853E+00 4.94911074E+00 -2.82787945E-01 -1.31918361E+00 -2.62068095E+00 -1.42838319E+00 -1.40587269E+00 1.80458280E+00 6.08974909E+00 1.94836502E+00 3.45020187E+00 6.89059262E+00 1.87915991E+00 -1.04993618E+00 3.12891913E+00 2.33307107E+00 -5.12650340E+00 2.99308598E+00 3.28188640E+00 -6.31160100E+00 5.11772993E+00 -2.53772030E+00 -4.44719489E+00 5.75660882E+00 -3.58436858E+00 -5.34078499E+00 Atom Types C N= 15 Int Atom Types I N= 15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Force Field I 0 MM charges 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 Integer atomic weights I N= 15 12 12 12 12 12 14 1 1 1 1 1 1 1 1 1 Real atomic weights R N= 15 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.40030740E+01 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.00782504E+00 Atom residue info I N= 15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom fragment info I N= 15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom residue num I N= 15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Nuclear spins I N= 15 0 0 0 0 0 2 1 1 1 1 1 1 1 1 1 Nuclear ZEff R N= 15 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -4.55000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 Nuclear QMom R N= 15 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.04400000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Nuclear GFac R N= 15 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.03761000E-01 2.79284600E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 MicOpt I N= 15 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 Constraint Structure R N= 45 1.14557621E+00 -7.76325524E-01 -1.20224232E+00 5.13217202E-01 -7.88279380E-01 1.33323338E+00 2.19720220E+00 1.75645197E-01 3.43057032E+00 4.64126758E+00 1.05226356E+00 2.23694587E+00 5.14101488E+00 1.00483495E+00 -3.27567484E-01 3.50652714E+00 4.67899750E-02 -2.28469699E+00 2.50737711E+00 -1.26607853E+00 4.94911074E+00 -2.82787945E-01 -1.31918361E+00 -2.62068095E+00 -1.42838319E+00 -1.40587269E+00 1.80458280E+00 6.08974909E+00 1.94836502E+00 3.45020187E+00 6.89059262E+00 1.87915991E+00 -1.04993618E+00 3.12891913E+00 2.33307107E+00 -5.12650340E+00 2.99308598E+00 3.28188640E+00 -6.31160100E+00 5.11772993E+00 -2.53772030E+00 -4.44719489E+00 5.75660882E+00 -3.58436858E+00 -5.34078499E+00 ONIOM Charges I N= 16 -2 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= 15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Modifiers I N= 15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Modified Types C N= 15 Int Atom Modified Types I N= 15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Link Atoms I N= 15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Modified MM Charges 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 Link Distances R N= 60 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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= 15 3 3 3 3 3 2 1 1 1 1 1 1 1 1 1 IBond I N= 45 2 6 8 1 3 9 2 4 7 3 5 10 4 6 11 1 5 0 3 0 0 1 0 0 2 0 0 4 0 0 5 0 0 13 0 0 12 0 0 15 0 0 14 0 0 RBond R N= 45 1.50000000E+00 1.50000000E+00 1.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 1.50000000E+00 1.50000000E+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 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 1.00000000E+00 0.00000000E+00 0.00000000E+00 Shell types I N= 48 0 0 0 1 1 0 0 0 1 1 0 0 0 1 1 0 0 0 1 1 0 0 0 1 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Number of primitives per shell I N= 48 7 2 1 4 1 7 2 1 4 1 7 2 1 4 1 7 2 1 4 1 7 2 1 4 1 7 2 1 4 1 3 1 3 1 3 1 3 1 3 1 3 1 3 1 3 1 3 1 Shell to atom map I N= 48 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 Primitive exponents R N= 126 4.23300000E+03 6.34900000E+02 1.46100000E+02 4.25000000E+01 1.41900000E+01 5.14800000E+00 1.96700000E+00 5.14800000E+00 4.96200000E-01 1.53300000E-01 1.81600000E+01 3.98600000E+00 1.14300000E+00 3.59400000E-01 1.14600000E-01 4.23300000E+03 6.34900000E+02 1.46100000E+02 4.25000000E+01 1.41900000E+01 5.14800000E+00 1.96700000E+00 5.14800000E+00 4.96200000E-01 1.53300000E-01 1.81600000E+01 3.98600000E+00 1.14300000E+00 3.59400000E-01 1.14600000E-01 4.23300000E+03 6.34900000E+02 1.46100000E+02 4.25000000E+01 1.41900000E+01 5.14800000E+00 1.96700000E+00 5.14800000E+00 4.96200000E-01 1.53300000E-01 1.81600000E+01 3.98600000E+00 1.14300000E+00 3.59400000E-01 1.14600000E-01 4.23300000E+03 6.34900000E+02 1.46100000E+02 4.25000000E+01 1.41900000E+01 5.14800000E+00 1.96700000E+00 5.14800000E+00 4.96200000E-01 1.53300000E-01 1.81600000E+01 3.98600000E+00 1.14300000E+00 3.59400000E-01 1.14600000E-01 4.23300000E+03 6.34900000E+02 1.46100000E+02 4.25000000E+01 1.41900000E+01 5.14800000E+00 1.96700000E+00 5.14800000E+00 4.96200000E-01 1.53300000E-01 1.81600000E+01 3.98600000E+00 1.14300000E+00 3.59400000E-01 1.14600000E-01 5.90900000E+03 8.87500000E+02 2.04700000E+02 5.98400000E+01 2.00000000E+01 7.19300000E+00 2.68600000E+00 7.19300000E+00 7.00000000E-01 2.13300000E-01 2.67900000E+01 5.95600000E+00 1.70700000E+00 5.31400000E-01 1.65400000E-01 1.92406000E+01 2.89920000E+00 6.53400000E-01 1.77600000E-01 1.92406000E+01 2.89920000E+00 6.53400000E-01 1.77600000E-01 1.92406000E+01 2.89920000E+00 6.53400000E-01 1.77600000E-01 1.92406000E+01 2.89920000E+00 6.53400000E-01 1.77600000E-01 1.92406000E+01 2.89920000E+00 6.53400000E-01 1.77600000E-01 1.92406000E+01 2.89920000E+00 6.53400000E-01 1.77600000E-01 1.92406000E+01 2.89920000E+00 6.53400000E-01 1.77600000E-01 1.92406000E+01 2.89920000E+00 6.53400000E-01 1.77600000E-01 1.92406000E+01 2.89920000E+00 6.53400000E-01 1.77600000E-01 Contraction coefficients R N= 126 1.21999969E-03 9.34199761E-03 4.54519884E-02 1.54656960E-01 3.58865908E-01 4.38631888E-01 1.45917963E-01 -1.68366956E-01 1.06009072E+00 1.00000000E+00 1.85389998E-02 1.15435999E-01 3.86187996E-01 6.40113993E-01 1.00000000E+00 1.21999969E-03 9.34199761E-03 4.54519884E-02 1.54656960E-01 3.58865908E-01 4.38631888E-01 1.45917963E-01 -1.68366956E-01 1.06009072E+00 1.00000000E+00 1.85389998E-02 1.15435999E-01 3.86187996E-01 6.40113993E-01 1.00000000E+00 1.21999969E-03 9.34199761E-03 4.54519884E-02 1.54656960E-01 3.58865908E-01 4.38631888E-01 1.45917963E-01 -1.68366956E-01 1.06009072E+00 1.00000000E+00 1.85389998E-02 1.15435999E-01 3.86187996E-01 6.40113993E-01 1.00000000E+00 1.21999969E-03 9.34199761E-03 4.54519884E-02 1.54656960E-01 3.58865908E-01 4.38631888E-01 1.45917963E-01 -1.68366956E-01 1.06009072E+00 1.00000000E+00 1.85389998E-02 1.15435999E-01 3.86187996E-01 6.40113993E-01 1.00000000E+00 1.21999969E-03 9.34199761E-03 4.54519884E-02 1.54656960E-01 3.58865908E-01 4.38631888E-01 1.45917963E-01 -1.68366956E-01 1.06009072E+00 1.00000000E+00 1.85389998E-02 1.15435999E-01 3.86187996E-01 6.40113993E-01 1.00000000E+00 1.18999955E-03 9.09899654E-03 4.41449832E-02 1.50463943E-01 3.56740864E-01 4.46532830E-01 1.45602945E-01 -1.60405033E-01 1.05821522E+00 1.00000000E+00 1.82539982E-02 1.16460989E-01 3.90177962E-01 6.37101939E-01 1.00000000E+00 3.28280770E-02 2.31208542E-01 8.17239916E-01 1.00000000E+00 3.28280770E-02 2.31208542E-01 8.17239916E-01 1.00000000E+00 3.28280770E-02 2.31208542E-01 8.17239916E-01 1.00000000E+00 3.28280770E-02 2.31208542E-01 8.17239916E-01 1.00000000E+00 3.28280770E-02 2.31208542E-01 8.17239916E-01 1.00000000E+00 3.28280770E-02 2.31208542E-01 8.17239916E-01 1.00000000E+00 3.28280770E-02 2.31208542E-01 8.17239916E-01 1.00000000E+00 3.28280770E-02 2.31208542E-01 8.17239916E-01 1.00000000E+00 3.28280770E-02 2.31208542E-01 8.17239916E-01 1.00000000E+00 Coordinates of each shell R N= 144 1.14557621E+00 -7.76325524E-01 -1.20224232E+00 1.14557621E+00 -7.76325524E-01 -1.20224232E+00 1.14557621E+00 -7.76325524E-01 -1.20224232E+00 1.14557621E+00 -7.76325524E-01 -1.20224232E+00 1.14557621E+00 -7.76325524E-01 -1.20224232E+00 5.13217202E-01 -7.88279380E-01 1.33323338E+00 5.13217202E-01 -7.88279380E-01 1.33323338E+00 5.13217202E-01 -7.88279380E-01 1.33323338E+00 5.13217202E-01 -7.88279380E-01 1.33323338E+00 5.13217202E-01 -7.88279380E-01 1.33323338E+00 2.19720220E+00 1.75645197E-01 3.43057032E+00 2.19720220E+00 1.75645197E-01 3.43057032E+00 2.19720220E+00 1.75645197E-01 3.43057032E+00 2.19720220E+00 1.75645197E-01 3.43057032E+00 2.19720220E+00 1.75645197E-01 3.43057032E+00 4.64126758E+00 1.05226356E+00 2.23694587E+00 4.64126758E+00 1.05226356E+00 2.23694587E+00 4.64126758E+00 1.05226356E+00 2.23694587E+00 4.64126758E+00 1.05226356E+00 2.23694587E+00 4.64126758E+00 1.05226356E+00 2.23694587E+00 5.14101488E+00 1.00483495E+00 -3.27567484E-01 5.14101488E+00 1.00483495E+00 -3.27567484E-01 5.14101488E+00 1.00483495E+00 -3.27567484E-01 5.14101488E+00 1.00483495E+00 -3.27567484E-01 5.14101488E+00 1.00483495E+00 -3.27567484E-01 3.50652714E+00 4.67899750E-02 -2.28469699E+00 3.50652714E+00 4.67899750E-02 -2.28469699E+00 3.50652714E+00 4.67899750E-02 -2.28469699E+00 3.50652714E+00 4.67899750E-02 -2.28469699E+00 3.50652714E+00 4.67899750E-02 -2.28469699E+00 2.50737711E+00 -1.26607853E+00 4.94911074E+00 2.50737711E+00 -1.26607853E+00 4.94911074E+00 -2.82787945E-01 -1.31918361E+00 -2.62068095E+00 -2.82787945E-01 -1.31918361E+00 -2.62068095E+00 -1.42838319E+00 -1.40587269E+00 1.80458280E+00 -1.42838319E+00 -1.40587269E+00 1.80458280E+00 6.08974909E+00 1.94836502E+00 3.45020187E+00 6.08974909E+00 1.94836502E+00 3.45020187E+00 6.89059262E+00 1.87915991E+00 -1.04993618E+00 6.89059262E+00 1.87915991E+00 -1.04993618E+00 3.12891913E+00 2.33307107E+00 -5.12650340E+00 3.12891913E+00 2.33307107E+00 -5.12650340E+00 2.99308598E+00 3.28188640E+00 -6.31160100E+00 2.99308598E+00 3.28188640E+00 -6.31160100E+00 5.11772993E+00 -2.53772030E+00 -4.44719489E+00 5.11772993E+00 -2.53772030E+00 -4.44719489E+00 5.75660882E+00 -3.58436858E+00 -5.34078499E+00 5.75660882E+00 -3.58436858E+00 -5.34078499E+00 Alpha Orbital Energies R N= 72 -1.39083169E+01 -9.83692729E+00 -9.83619285E+00 -9.81629429E+00 -9.81534120E+00 -9.76799401E+00 -4.98442532E-01 -3.67981972E-01 -3.64918760E-01 -2.32916402E-01 -2.12404164E-01 -1.24402505E-01 -9.76455863E-02 -9.06929448E-02 -8.33656137E-02 -5.87974419E-02 -3.38802143E-02 -1.11587570E-03 4.14636761E-02 5.75910324E-02 1.17124679E-01 1.23245042E-01 1.50726939E-01 2.81352431E-01 3.70530775E-01 4.45909935E-01 4.51849165E-01 4.84743172E-01 4.84950901E-01 4.85615906E-01 5.11813002E-01 5.12828729E-01 5.16349875E-01 5.79415551E-01 5.81193835E-01 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-5.77180085E-03 -7.60081234E-04 1.46891296E-03 1.34378659E-04 9.61975906E-04 2.21007212E-04 4.26739163E-04 5.23656537E-04 8.72347278E-05 -9.00909515E-05 -3.56591255E-04 -2.69527869E-04 -2.69352756E-04 -7.54639819E-04 -5.74741697E-04 -1.07109397E-05 -4.90798640E-05 1.36115374E-03 -2.60448582E-03 2.27518567E-05 -1.16316252E-03 2.32721113E-03 4.76951787E-02 -7.89941363E-02 -8.75595414E-02 -5.60364990E-02 9.17639960E-02 9.24191668E-02 Dipole Moment R N= 3 -5.89258732E+00 -5.09773784E-01 2.92181229E-01 Dipole Derivatives R N= 135 6.79105250E-01 2.85164384E-01 -5.57204633E-01 3.04090365E-01 -2.64084829E-01 -1.58400615E-01 -3.33902161E-01 -1.26683086E-01 9.44389459E-02 2.07741423E-01 2.41483814E-01 3.34908768E-01 9.36435510E-02 -3.69817305E-01 2.62464673E-01 3.65729321E-01 3.54346850E-01 3.16990320E-01 -9.48962139E-01 -1.25913010E-01 4.45276053E-01 -4.43480030E-02 -3.76000790E-01 -8.79778519E-01 2.81890451E-01 -5.12329129E-01 -1.15628340E+00 3.72663941E-01 3.06558424E-01 -3.48969541E-01 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-1.81531104E+00 -3.39071158E+00 -1.11499117E+01 -4.39739147E+00 -9.80626198E-01 3.06098073E+00 1.35858383E+00 9.14321637E-01 -1.51554497E+00 -1.08356917E+00 -9.92461848E-01 -9.87768880E-01 -1.08528243E+00 -1.31742740E+00 1.14288771E+00 3.69279251E-01 -7.04830637E-01 -1.40923301E+00 -3.08486452E-01 1.80656792E+00 6.06936461E+00 2.53228250E+00 1.12654762E+00 3.19486234E+00 1.74728806E+00 1.51029420E+00 2.39311304E+00 2.27126935E+00 9.57321752E-01 5.02511681E+00 2.17251050E+00 1.72256063E+00 2.53568802E+00 1.92462690E+00 2.57266969E-01 2.60654886E+00 1.80345730E+00 3.80139724E+00 7.42811188E+00 3.66820012E+00 6.19574849E-01 -3.95811875E-01 -6.05916093E-01 -5.94787734E-01 5.25454955E+00 2.52562329E+00 1.03788499E+00 -2.36074898E+00 -1.84833323E-01 -2.17075990E+00 -2.56662668E+00 -5.79832825E-01 -3.65131901E-01 1.88479042E+00 5.80226671E-01 -1.51605267E+00 -2.99286158E-01 -1.65696416E+00 4.20570784E-01 2.99551257E+00 1.43336488E-01 4.40035519E-01 1.10303785E+00 3.21903736E-01 -5.51207477E+00 -3.64123212E-01 9.04174743E+00 -8.73861080E+00 -2.11267279E+00 3.37140106E-01 3.34671431E+00 1.44282024E+00 -1.27831744E+01 2.01527271E+01 -1.09873602E-01 3.64240941E+00 -5.32955116E-01 -6.25585348E+00 6.92471668E-01 -1.54354386E+00 -1.09179140E+00 -2.08762580E-01 9.90121055E+00 5.16773526E-01 -1.36626197E+01 1.12540368E+01 1.79347033E+00 -3.77127714E-01 -3.12553284E+00 -1.40287040E+00 1.41330954E+01 -2.65486908E+01 -3.67426418E+00 4.47085750E+00 -3.36764488E+00 5.99832290E+00 -5.48170253E+00 -5.19591859E+00 2.19576273E+00 -5.75699705E+00 8.44523418E+00 -5.64930022E+00 1.03821455E+01 8.58346870E+00 2.41652274E+00 -4.73930285E+00 4.92938168E+00 -7.28458797E+00 1.12473760E+01 1.22988793E+01 7.44915490E+00 -7.07688906E+00 3.51705275E+00 -9.27906487E+00 5.96491030E+00 5.95798693E+00 -2.82525108E+00 7.89084397E+00 -1.39137055E+01 6.57327932E+00 -1.46980404E+01 -1.02415803E+01 -2.49045417E+00 4.35550119E+00 -4.66127702E+00 8.71463820E+00 -1.31260680E+01 -1.82247177E+01 HyperPolarizability R N= 10 1.13347912E+02 -1.14396987E+02 1.21576351E+02 -1.02555629E+02 -1.42204050E+02 1.88353814E+02 -4.61214306E+02 2.09364589E+02 -1.00274516E+01 -9.64699269E+02 QEq coupling tensors R N= 90 -7.90932091E-02 -1.75024486E-02 3.14235356E-02 -3.12430988E-02 -2.55553976E-02 4.76696735E-02 -4.92580485E-02 1.13569127E-02 -5.99015005E-02 8.30908079E-02 4.90845655E-03 1.09159549E-01 -9.40890503E-02 -2.42563227E-01 1.81838669E-01 -1.48465159E-01 2.58506298E-01 -8.77496183E-02 1.25125524E-02 4.34042151E-02 -4.42091727E-02 -8.48537817E-02 -6.88014164E-02 3.16966203E-02 -4.66957836E-02 -5.40580251E-02 -1.03049495E-02 -8.44752611E-03 -2.63205513E-02 5.70007331E-02 -5.55293674E-01 -5.31286327E-01 4.50271871E-01 -1.30140370E-01 -1.58161853E-01 1.05021802E-01 1.33646765E-01 2.50814699E-02 -4.12502088E-02 -5.70780313E-02 2.38519085E-01 -9.23965563E-02 -7.05874376E-02 -9.45238828E-02 1.38224833E-01 -2.22590987E-01 -8.83469883E-02 -6.76373956E-02 -2.53789616E-01 -1.37509523E-01 1.26032264E-01 1.02974885E-01 3.23235325E-02 1.27757353E-01 -7.09365747E-02 -1.46283763E-01 8.14534474E-02 -1.92456455E-01 -1.19420797E-01 -1.05168727E-02 -1.83538870E-01 -1.76427097E-01 8.71936730E-02 1.39553299E-01 6.61720960E-02 9.63451966E-02 8.88719163E-02 1.34277600E-02 -1.40135336E-02 -1.97831911E-02 1.34949801E-01 -7.48583827E-02 1.36822586E-01 2.30755071E-02 -2.30513556E-02 -2.95937929E-02 2.04497920E-01 -1.13771231E-01 4.39646199E-02 8.27327468E-02 -4.05806443E-02 7.13816525E-02 -1.18740692E-01 -3.38397556E-03 6.64947019E-02 1.24384504E-01 -6.14001334E-02 1.06072693E-01 -1.74457097E-01 -5.09456848E-03 Mulliken Charges R N= 15 -3.62468159E-01 -2.84038176E-01 -4.11923431E-01 -2.83708798E-01 -3.60780946E-01 -3.34400457E-01 4.99423553E-03 8.96806638E-02 7.26739302E-02 7.61614282E-02 9.28686260E-02 1.67528547E-01 -3.20165945E-01 1.66241208E-01 -3.12662727E-01 Optimization MaxStp I 2 Optimization Job offset I 0 Optimization Num results per geometry I 2 Optimization Num geometry variables I 45 Opt point 1 Results for each geome R N= 2 -2.50323376E+02 0.00000000E+00 Opt point 1 Geometries R N= 45 1.14557621E+00 -7.76325524E-01 -1.20224232E+00 5.13217202E-01 -7.88279380E-01 1.33323338E+00 2.19720220E+00 1.75645197E-01 3.43057032E+00 4.64126758E+00 1.05226356E+00 2.23694587E+00 5.14101488E+00 1.00483495E+00 -3.27567484E-01 3.50652714E+00 4.67899750E-02 -2.28469699E+00 2.50737711E+00 -1.26607853E+00 4.94911074E+00 -2.82787945E-01 -1.31918361E+00 -2.62068095E+00 -1.42838319E+00 -1.40587269E+00 1.80458280E+00 6.08974909E+00 1.94836502E+00 3.45020187E+00 6.89059262E+00 1.87915991E+00 -1.04993618E+00 3.12891913E+00 2.33307107E+00 -5.12650340E+00 2.99308598E+00 3.28188640E+00 -6.31160100E+00 5.11772993E+00 -2.53772030E+00 -4.44719489E+00 5.75660882E+00 -3.58436858E+00 -5.34078499E+00 Opt point 1 Gradient at each geome R N= 45 -3.77967291E-05 -4.80743765E-05 3.41238771E-05 1.99164864E-05 4.34023438E-06 -8.52745633E-06 -3.61733062E-05 1.17880822E-05 3.03914290E-05 3.53047562E-05 2.03401903E-05 1.04884642E-05 -5.03901827E-05 -4.27232530E-05 -4.25159894E-05 3.05438751E-05 9.02029779E-05 1.66848857E-04 8.73669492E-06 -8.90972877E-06 -1.97203051E-06 1.59328631E-05 1.07416242E-05 -1.49406273E-05 -1.65125273E-06 -4.15573312E-06 8.21928392E-06 -6.98042964E-06 1.13734460E-05 -1.87593470E-05 -3.25709241E-06 4.66202417E-06 -9.66880857E-06 -9.95139792E-05 -4.12490620E-04 -3.38480359E-04 5.11932727E-05 2.79820865E-04 2.32491593E-04 2.19900660E-04 2.92768908E-04 -1.75203886E-04 -1.45765636E-04 -2.09684641E-04 1.27504999E-04 Optimization Number of geometries I N= 1 1