butadiene Freq RHF STO-3G Number of atoms I 6 Info1-9 I N= 9 16 15 1002 0 0 100 6 1 2 Charge I 0 Multiplicity I 1 Number of electrons I 16 Number of alpha electrons I 8 Number of beta electrons I 8 Number of basis functions I 14 Number of independent functions I 14 Number of point charges in /Mol/ I 0 Number of translation vectors I 0 Atomic numbers I N= 6 6 6 1 1 1 1 Nuclear charges R N= 6 6.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 Current cartesian coordinates R N= 18 0.00000000E+00 0.00000000E+00 1.23402018E+00 1.51123887E-16 0.00000000E+00 -1.23402018E+00 -9.86076132E-32 1.73061466E+00 2.32286550E+00 2.84468980E-16 1.73061466E+00 -2.32286550E+00 -2.11939170E-16 -1.73061466E+00 2.32286550E+00 -2.11939170E-16 -1.73061466E+00 -2.32286550E+00 Force Field I 0 Int Atom Types I N= 6 0 0 0 0 0 0 MM charges R N= 6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Integer atomic weights I N= 6 12 12 1 1 1 1 Real atomic weights R N= 6 1.20000000E+01 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.00782504E+00 Atom fragment info I N= 6 0 0 0 0 0 0 Atom residue num I N= 6 0 0 0 0 0 0 Nuclear spins I N= 6 0 0 1 1 1 1 Nuclear ZEff R N= 6 -3.60000000E+00 -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 Nuclear ZNuc R N= 6 6.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 Nuclear QMom R N= 6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Nuclear GFac R N= 6 0.00000000E+00 0.00000000E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 MicOpt I N= 6 -1 -1 -1 -1 -1 -1 Number of contracted shells I 8 Number of primitive shells I 24 Pure/Cartesian d shells I 0 Pure/Cartesian f shells I 0 Highest angular momentum I 1 Largest degree of contraction I 3 Shell types I N= 8 0 -1 0 -1 0 0 0 0 Number of primitives per shell I N= 8 3 3 3 3 3 3 3 3 Shell to atom map I N= 8 1 1 2 2 3 4 5 6 Primitive exponents R N= 24 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 Contraction coefficients R N= 24 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 P(S=P) Contraction coefficients R N= 24 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-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 Coordinates of each shell R N= 24 0.00000000E+00 0.00000000E+00 1.23402018E+00 0.00000000E+00 0.00000000E+00 1.23402018E+00 1.51123887E-16 0.00000000E+00 -1.23402018E+00 1.51123887E-16 0.00000000E+00 -1.23402018E+00 -4.93038066E-32 1.73061466E+00 2.32286550E+00 2.84468980E-16 1.73061466E+00 -2.32286550E+00 -2.11939170E-16 -1.73061466E+00 2.32286550E+00 -2.11939170E-16 -1.73061466E+00 -2.32286550E+00 Constraint Structure R N= 18 0.00000000E+00 0.00000000E+00 1.23402018E+00 1.51123887E-16 0.00000000E+00 -1.23402018E+00 -4.93038066E-32 1.73061466E+00 2.32286550E+00 2.84468980E-16 1.73061466E+00 -2.32286550E+00 -2.11939170E-16 -1.73061466E+00 2.32286550E+00 -2.11939170E-16 -1.73061466E+00 -2.32286550E+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 2 0 0 0 1 0 1 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 3 NBond I N= 6 3 3 1 1 1 1 IBond I N= 18 2 3 5 1 4 6 1 0 0 2 0 0 1 0 0 2 0 0 RBond R N= 18 1.00000000E-01 1.00000000E-01 1.00000000E-01 1.00000000E-01 1.00000000E-01 1.00000000E-01 1.00000000E-01 0.00000000E+00 0.00000000E+00 1.00000000E-01 0.00000000E+00 0.00000000E+00 1.00000000E-01 0.00000000E+00 0.00000000E+00 1.00000000E-01 0.00000000E+00 0.00000000E+00 Virial Ratio R 2.005836026227364E+00 SCF Energy R -7.707395477523221E+01 Total Energy R -7.707395477523221E+01 RMS Force R 2.620211568665174E-07 RMS Density R 3.453878874290375E-10 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= 14 -1.10217114E+01 -1.10206639E+01 -9.87646311E-01 -7.45719120E-01 -6.05619600E-01 -5.40226476E-01 -4.58058132E-01 -3.35492307E-01 3.28313974E-01 6.18812136E-01 6.99887519E-01 7.03621965E-01 9.47734333E-01 1.02787673E+00 Alpha MO coefficients R N= 196 7.01783694E-01 2.00140550E-02 0.00000000E+00 0.00000000E+00 2.04057182E-03 7.01783694E-01 2.00140550E-02 0.00000000E+00 0.00000000E+00 -2.04057182E-03 -4.74948672E-03 -4.74948672E-03 -4.74948672E-03 -4.74948672E-03 7.01445647E-01 3.15978470E-02 0.00000000E+00 0.00000000E+00 -4.51238687E-03 -7.01445647E-01 -3.15978470E-02 0.00000000E+00 0.00000000E+00 -4.51238687E-03 -4.92185723E-03 4.92185723E-03 -4.92185723E-03 4.92185723E-03 -1.79526869E-01 4.68048166E-01 0.00000000E+00 0.00000000E+00 -1.19490980E-01 -1.79526869E-01 4.68048166E-01 0.00000000E+00 0.00000000E+00 1.19490980E-01 1.11964640E-01 1.11964640E-01 1.11964640E-01 1.11964640E-01 -1.35636644E-01 4.10056242E-01 0.00000000E+00 0.00000000E+00 2.03327933E-01 1.35636644E-01 -4.10056242E-01 0.00000000E+00 0.00000000E+00 2.03327933E-01 2.23582867E-01 -2.23582867E-01 2.23582867E-01 -2.23582867E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.96878104E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.96878104E-01 0.00000000E+00 2.56595672E-01 2.56595672E-01 -2.56595672E-01 -2.56595672E-01 1.48907864E-02 -1.68524090E-02 0.00000000E+00 0.00000000E+00 4.99969074E-01 1.48907864E-02 -1.68524090E-02 0.00000000E+00 0.00000000E+00 -4.99969074E-01 2.16980609E-01 2.16980609E-01 2.16980609E-01 2.16980609E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.93365562E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.93365562E-01 0.00000000E+00 3.50611924E-01 -3.50611924E-01 -3.50611924E-01 3.50611924E-01 0.00000000E+00 0.00000000E+00 6.31961752E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.31961752E-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 8.17562355E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -8.17562355E-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 6.98228092E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.98228092E-01 0.00000000E+00 -6.26295251E-01 -6.26295251E-01 6.26295251E-01 6.26295251E-01 -1.23309089E-01 8.27164820E-01 0.00000000E+00 0.00000000E+00 5.21067712E-01 -1.23309089E-01 8.27164820E-01 0.00000000E+00 0.00000000E+00 -5.21067712E-01 -6.31320163E-01 -6.31320163E-01 -6.31320163E-01 -6.31320163E-01 -1.67539850E-01 1.05613201E+00 0.00000000E+00 0.00000000E+00 2.29945251E-01 1.67539850E-01 -1.05613201E+00 0.00000000E+00 0.00000000E+00 2.29945251E-01 -6.46272724E-01 6.46272724E-01 -6.46272724E-01 6.46272724E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 9.58362042E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -9.58362042E-01 0.00000000E+00 -6.12353956E-01 6.12353956E-01 6.12353956E-01 -6.12353956E-01 1.15842008E-01 -9.29981245E-01 0.00000000E+00 0.00000000E+00 1.17933384E+00 -1.15842008E-01 9.29981245E-01 0.00000000E+00 0.00000000E+00 1.17933384E+00 -1.17485549E-01 1.17485549E-01 -1.17485549E-01 1.17485549E-01 Total SCF Density R N= 105 2.07075056E+00 -2.07374221E-01 7.77796395E-01 -1.27087218E-20 5.79286386E-19 7.98751311E-01 -1.27087218E-20 5.79286386E-19 0.00000000E+00 6.24497389E-01 -8.30196711E-04 3.78418585E-02 -2.87062453E-18 -2.03130675E-19 6.11227887E-01 2.90573833E-02 -7.35562997E-02 1.86981298E-18 1.86981298E-18 1.22145453E-01 2.07075056E+00 -7.35562997E-02 1.01218213E-01 -4.51728372E-18 -4.51728372E-18 -2.95091367E-01 -2.07374221E-01 7.77796395E-01 -1.86981298E-18 4.51728372E-18 7.98751311E-01 0.00000000E+00 -1.90513520E-17 1.27087218E-20 -5.79286386E-19 7.98751311E-01 -1.86981298E-18 4.51728372E-18 0.00000000E+00 5.55152923E-03 -6.90898233E-18 1.27087218E-20 -5.79286386E-19 0.00000000E+00 6.24497389E-01 -1.22145453E-01 2.95091367E-01 -1.90513520E-17 -6.90898233E-18 -4.45777447E-01 8.30196711E-04 -3.78418585E-02 -2.87062453E-18 -2.03130675E-19 6.11227887E-01 -1.07962414E-01 2.80358344E-01 4.30395962E-18 4.79511720E-01 2.81155979E-01 2.71513665E-02 -8.57457759E-02 -1.51893820E-18 -7.21629052E-02 -9.92245735E-02 5.96845612E-01 2.71513665E-02 -8.57457759E-02 1.51893820E-18 -7.21629052E-02 9.92245735E-02 -1.07962414E-01 2.80358344E-01 -4.30395962E-18 4.79511720E-01 -2.81155979E-01 -9.49233647E-02 5.96845612E-01 -1.07962414E-01 2.80358344E-01 4.30395962E-18 -4.79511720E-01 2.81155979E-01 2.71513665E-02 -8.57457759E-02 -1.51893820E-18 7.21629052E-02 -9.92245735E-02 -1.58234627E-01 1.33426165E-01 5.96845612E-01 2.71513665E-02 -8.57457759E-02 1.51893820E-18 7.21629052E-02 9.92245735E-02 -1.07962414E-01 2.80358344E-01 -4.30395962E-18 -4.79511720E-01 -2.81155979E-01 1.33426165E-01 -1.58234627E-01 -9.49233647E-02 5.96845612E-01 Mulliken Charges R N= 6 -1.27122450E-01 -1.27122450E-01 6.35612251E-02 6.35612251E-02 6.35612251E-02 6.35612251E-02 Optimization MaxStp I 2 Optimization Job offset I 0 Optimization Num results per geometry I 2 Optimization Num geometry variables I 18 Opt point 1 Results for each geome R N= 2 -7.70739548E+01 0.00000000E+00 Opt point 1 Geometries R N= 18 0.00000000E+00 0.00000000E+00 1.23402018E+00 1.51123887E-16 0.00000000E+00 -1.23402018E+00 -4.93038066E-32 1.73061466E+00 2.32286550E+00 2.84468980E-16 1.73061466E+00 -2.32286550E+00 -2.11939170E-16 -1.73061466E+00 2.32286550E+00 -2.11939170E-16 -1.73061466E+00 -2.32286550E+00 Opt point 1 Gradient at each geome R N= 18 -5.40069013E-16 -3.27429056E-16 6.88045565E-07 1.28976851E-15 -1.33226763E-15 -6.88045557E-07 4.72890235E-17 -1.75777614E-07 -2.03339060E-07 3.50544965E-16 -1.75777614E-07 2.03339060E-07 -4.01293186E-16 1.75777614E-07 -2.03339059E-07 -7.46240296E-16 1.75777615E-07 2.03339060E-07 Optimization Number of geometries I N= 1 1 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= 6 1 1 1 1 1 1 Atom Modifiers I N= 6 0 0 0 0 0 0 Force Field I 0 Int Atom Modified Types I N= 6 0 0 0 0 0 0 Link Atoms I N= 6 0 0 0 0 0 0 Atom Modified MM Charges R N= 6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Link Distances R N= 24 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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= 18 -5.40069013E-16 -3.27429056E-16 6.88045565E-07 1.28976851E-15 -1.33226763E-15 -6.88045557E-07 4.72890235E-17 -1.75777614E-07 -2.03339060E-07 3.50544965E-16 -1.75777614E-07 2.03339060E-07 -4.01293186E-16 1.75777614E-07 -2.03339059E-07 -7.46240296E-16 1.75777615E-07 2.03339060E-07 Cartesian Force Constants R N= 171 1.62835700E-01 -1.91334680E-16 8.94971513E-01 1.15977676E-15 -1.30795423E-09 1.27250120E+00 -7.30987034E-02 -1.65186851E-17 -1.01892161E-15 1.62835700E-01 -9.07032747E-18 -1.73115095E-01 -2.31602199E-09 -8.64683585E-16 8.94971513E-01 -1.14893396E-15 2.31602151E-09 -8.67949119E-01 7.39078338E-16 1.30790563E-09 1.27250120E+00 -5.37691595E-02 -2.36567681E-17 -2.94046357E-17 8.90066106E-03 2.91288761E-17 6.19869056E-17 3.50944889E-02 -2.61586546E-17 -3.71595061E-01 -1.75967477E-01 -4.57637543E-18 1.06668524E-02 1.00814991E-02 1.47168579E-17 3.72341914E-01 4.73084534E-17 -1.71347590E-01 -1.89438368E-01 -2.85166294E-18 -3.90690736E-02 -1.28376758E-02 -2.68781188E-17 1.86956064E-01 1.90336816E-01 8.90066106E-03 -1.24619117E-17 -3.46993477E-17 -5.37691595E-02 2.35791444E-16 -9.14218334E-17 -1.26602905E-02 -2.79452293E-18 -2.55130424E-18 3.50944889E-02 1.59521955E-17 1.06668524E-02 -1.00814991E-02 2.24986326E-16 -3.71595061E-01 1.75967477E-01 2.56489110E-18 1.99454283E-03 4.84155505E-04 -2.12934823E-16 3.72341914E-01 -1.92242384E-17 3.90690736E-02 -1.28376758E-02 -1.09328801E-16 1.71347590E-01 -1.89438368E-01 -2.55977823E-19 -4.84155505E-04 2.59893061E-03 1.47438319E-16 -1.86956064E-01 1.90336816E-01 -5.37691595E-02 2.86590473E-16 -2.08457180E-16 8.90066106E-03 3.93612867E-17 4.74691128E-17 3.98635913E-03 1.33095697E-18 1.60317684E-18 1.84479409E-02 -9.09308970E-18 1.44991902E-20 3.50944889E-02 2.91460377E-16 -3.71595061E-01 1.75967478E-01 1.48524328E-17 1.06668525E-02 -1.00815005E-02 -5.26302051E-18 -1.32071032E-02 2.17811869E-02 2.22979079E-17 -2.01145923E-04 -1.19525639E-03 -3.64797181E-16 3.72341914E-01 -1.82760012E-16 1.71347590E-01 -1.89438368E-01 -2.94735878E-18 3.90690735E-02 -1.28376742E-02 -2.51921730E-18 -2.17811869E-02 1.46605553E-02 -1.71591523E-17 -1.19525639E-03 -5.32025863E-03 2.44824011E-16 -1.86956064E-01 1.90336816E-01 8.90066106E-03 -1.33666476E-17 -2.84482571E-18 -5.37691595E-02 5.49067859E-16 3.80635772E-16 1.84479409E-02 1.80073877E-17 1.31541473E-17 3.98635913E-03 -1.48982922E-17 6.83535328E-18 -1.26602905E-02 -2.38267342E-18 8.80130167E-18 3.50944889E-02 -8.68153576E-18 1.06668525E-02 1.00815005E-02 5.76586829E-16 -3.71595061E-01 -1.75967478E-01 -1.45909582E-17 -2.01145923E-04 1.19525639E-03 -3.73982436E-17 -1.32071032E-02 -2.17811869E-02 3.42994956E-18 1.99454283E-03 -4.84155505E-04 -4.91464076E-16 3.72341914E-01 1.79173106E-18 -3.90690735E-02 -1.28376742E-02 3.76295005E-16 -1.71347590E-01 -1.89438368E-01 -6.47244233E-18 1.19525639E-03 -5.32025863E-03 -9.45570488E-18 2.17811869E-02 1.46605553E-02 3.60455634E-18 4.84155505E-04 2.59893061E-03 -3.23530065E-16 1.86956064E-01 1.90336816E-01 Dipole Moment R N= 3 -1.92476479E-17 4.44089210E-16 -6.66133815E-16 Dipole Derivatives R N= 54 -1.64553237E-01 -1.57265060E-17 4.53227479E-16 2.22555392E-18 -6.59902153E-03 1.81615493E-09 -1.94604389E-17 -4.49355753E-09 -1.27194291E-01 -1.64553237E-01 -2.11521544E-16 -8.91495797E-17 -6.95440517E-17 -6.59902153E-03 -1.81615484E-09 -3.09269263E-17 4.49355691E-09 -1.27194291E-01 8.22766183E-02 4.31713930E-17 -6.26941270E-17 1.55820192E-17 3.29951357E-03 6.78919782E-02 2.58862811E-17 -7.92979809E-03 6.35971434E-02 8.22766183E-02 3.04820239E-17 -6.23383875E-17 5.13346912E-17 3.29951357E-03 -6.78919782E-02 -1.40217485E-17 7.92979809E-03 6.35971434E-02 8.22766183E-02 1.00247647E-16 -1.34288766E-16 4.97338246E-17 3.29951357E-03 -6.78919782E-02 -1.65885448E-17 7.92979809E-03 6.35971434E-02 8.22766183E-02 6.91335030E-17 1.78978585E-16 -1.98930130E-17 3.29951357E-03 6.78919782E-02 -3.16646347E-17 -7.92979809E-03 6.35971434E-02 Polarizability R N= 6 2.47029956E+00 1.34182083E-15 1.07463657E+01 -7.32667695E-16 -4.44089210E-16 1.90053305E+01 Polarizability Derivatives R N= 108 -3.30844808E-16 -2.10390473E-16 3.67212734E-15 5.34132556E+00 -2.93823747E-15 -8.66522608E-16 -9.71672071E-10 1.15769735E-16 -2.58778638E-09 -7.08874822E-16 -1.50877094E+00 7.91443211E-09 7.47013550E-01 -2.64351058E-16 -1.07642581E+00 -1.01199696E-15 -2.96092356E-08 6.04216111E+00 1.59771545E-15 4.56827544E-16 3.42944367E-15 -5.34132556E+00 6.14358618E-15 4.32476009E-15 -9.71671998E-10 3.15736354E-16 -2.58779497E-09 2.26596687E-16 1.50877094E+00 7.91441360E-09 -7.47013550E-01 -1.51268399E-16 1.07642581E+00 2.05775896E-15 -2.96092420E-08 -6.04216111E+00 1.33257177E-16 1.19553855E+00 -2.79181005E-17 3.60806916E-01 3.89036428E-17 7.24433769E-16 2.01271098E-01 6.40399580E-17 3.91671896E+00 1.46404123E-17 2.71236855E+00 1.01508133E+00 -4.00642939E-02 5.21906587E-17 5.50408804E-01 6.45243779E-17 1.90961007E+00 3.78421762E+00 7.70667432E-16 1.19553855E+00 1.66497748E-15 -3.60806916E-01 -1.78363474E-15 2.30724889E-15 2.01271098E-01 1.60188974E-16 3.91671896E+00 -2.10824576E-16 -2.71236855E+00 1.01508133E+00 4.00642939E-02 1.00129831E-16 -5.50408804E-01 2.78747561E-16 1.90961007E+00 -3.78421762E+00 -1.00797719E-15 -1.19553855E+00 -3.29293762E-15 3.60806916E-01 2.57646011E-15 -2.09874344E-15 -2.01271098E-01 -2.54322073E-16 -3.91671896E+00 4.58255573E-17 2.71236855E+00 -1.01508133E+00 -4.00642939E-02 -3.97624765E-17 5.50408804E-01 -4.94629733E-16 -1.90961007E+00 3.78421762E+00 -1.32604878E-15 -1.19553855E+00 -5.46533510E-15 -3.60806916E-01 -4.88569601E-15 -4.17917324E-15 -2.01271098E-01 -3.32152693E-16 -3.91671896E+00 -6.68342192E-16 -2.71236855E+00 -1.01508133E+00 4.00642939E-02 1.60753473E-16 -5.50408804E-01 -7.46293221E-16 -1.90961007E+00 -3.78421762E+00 HyperPolarizability R N= 10 2.77879563E-16 1.74463797E-16 1.68142426E-17 7.72101986E-15 4.79906373E-15 5.41409806E-16 2.73860865E-15 1.98704003E-15 6.96673510E-15 1.59634070E-14 QEq coupling tensors R N= 36 1.65226296E-01 5.57835726E-17 -7.53413754E-02 -4.98569340E-18 1.73472348E-17 -8.98849202E-02 1.65226296E-01 1.30819834E-16 -7.53413754E-02 3.37723019E-18 1.60982339E-15 -8.98849202E-02 1.68939891E-01 4.77760687E-18 -1.91316021E-01 1.44190245E-18 -2.21565220E-01 2.23761299E-02 1.68939891E-01 -3.97925681E-17 -1.91316021E-01 2.92814781E-17 2.21565220E-01 2.23761299E-02 1.68939891E-01 -7.46190489E-17 -1.91316021E-01 4.90844040E-17 2.21565220E-01 2.23761299E-02 1.68939891E-01 -1.24501595E-16 -1.91316021E-01 -8.13379680E-17 -2.21565220E-01 2.23761299E-02