Title Card Required Freq RwB97XD 6-311++G(d,p) Number of atoms I 2 Info1-9 I N= 9 30 17 1002 0 0 100 6 18 -802 Full Title C N= 2 Title Card Required Route C N= 5 # wB97XD/6-311++G(d,p) opt guess(alter,Biorthogonalize) freq Charge I 2 Multiplicity I 1 Number of electrons I 10 Number of alpha electrons I 5 Number of beta electrons I 5 Number of basis functions I 44 Number of independent functions I 44 Number of point charges in /Mol/ I 0 Number of translation vectors I 0 Atomic numbers I N= 2 6 6 Nuclear charges R N= 2 6.00000000E+00 6.00000000E+00 Current cartesian coordinates R N= 6 0.00000000E+00 0.00000000E+00 1.09825856E+00 1.34497882E-16 0.00000000E+00 -1.09825856E+00 Number of symbols in /Mol/ I 0 Force Field I 0 Atom Types C N= 2 Int Atom Types I N= 2 0 0 MM charges R N= 2 0.00000000E+00 0.00000000E+00 Integer atomic weights I N= 2 12 12 Real atomic weights R N= 2 1.20000000E+01 1.20000000E+01 Atom fragment info I N= 2 0 0 Atom residue num I N= 2 0 0 Nuclear spins I N= 2 0 0 Nuclear ZEff R N= 2 -3.60000000E+00 -3.60000000E+00 Nuclear ZNuc R N= 2 6.00000000E+00 6.00000000E+00 Nuclear QMom R N= 2 0.00000000E+00 0.00000000E+00 Nuclear GFac R N= 2 0.00000000E+00 0.00000000E+00 MicOpt I N= 2 -1 -1 Number of residues I 0 Number of secondary structures I 0 Redundant internal dimensions I N= 4 1 1 0 0 Redundant internal coordinate indices I N= 4 1 2 0 0 Redundant internal coordinates R N= 1 2.19651711E+00 ZRed-IntVec I N= 1 0 ZRed-FPVec R N= 1 0.00000000E+00 ZRed-Constraint1 R N= 1 2.19651711E+00 ZRed-Constraint2 R N= 1 2.36215766E+00 SymInf integers I N= 26 2 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 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.00000000E+00 2.68202018E-16 0.00000000E+00 1.18107883E+00 Number of contracted shells I 12 Number of primitive shells I 26 Pure/Cartesian d shells I 0 Pure/Cartesian f shells I 0 Highest angular momentum I 2 Largest degree of contraction I 6 Shell types I N= 12 0 -1 -1 -1 -1 -2 0 -1 -1 -1 -1 -2 Number of primitives per shell I N= 12 6 3 1 1 1 1 6 3 1 1 1 1 Shell to atom map I N= 12 1 1 1 1 1 1 2 2 2 2 2 2 Primitive exponents R N= 26 4.56324000E+03 6.82024000E+02 1.54973000E+02 4.44553000E+01 1.30290000E+01 1.82773000E+00 2.09642000E+01 4.80331000E+00 1.45933000E+00 4.83456000E-01 1.45585000E-01 4.38000000E-02 6.26000000E-01 4.56324000E+03 6.82024000E+02 1.54973000E+02 4.44553000E+01 1.30290000E+01 1.82773000E+00 2.09642000E+01 4.80331000E+00 1.45933000E+00 4.83456000E-01 1.45585000E-01 4.38000000E-02 6.26000000E-01 Contraction coefficients R N= 26 1.96665025E-03 1.52306019E-02 7.61269097E-02 2.60801033E-01 6.16462078E-01 2.21006028E-01 1.14660081E-01 9.19999648E-01 -3.03068213E-03 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.96665025E-03 1.52306019E-02 7.61269097E-02 2.60801033E-01 6.16462078E-01 2.21006028E-01 1.14660081E-01 9.19999648E-01 -3.03068213E-03 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 P(S=P) Contraction coefficients R N= 26 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.02486927E-02 2.37593957E-01 8.15853851E-01 1.00000000E+00 1.00000000E+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 4.02486927E-02 2.37593957E-01 8.15853851E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 Coordinates of each shell R N= 36 0.00000000E+00 0.00000000E+00 1.09825856E+00 0.00000000E+00 0.00000000E+00 1.09825856E+00 0.00000000E+00 0.00000000E+00 1.09825856E+00 0.00000000E+00 0.00000000E+00 1.09825856E+00 0.00000000E+00 0.00000000E+00 1.09825856E+00 0.00000000E+00 0.00000000E+00 1.09825856E+00 1.34497882E-16 0.00000000E+00 -1.09825856E+00 1.34497882E-16 0.00000000E+00 -1.09825856E+00 1.34497882E-16 0.00000000E+00 -1.09825856E+00 1.34497882E-16 0.00000000E+00 -1.09825856E+00 1.34497882E-16 0.00000000E+00 -1.09825856E+00 1.34497882E-16 0.00000000E+00 -1.09825856E+00 Num ILSW I 100 ILSW I N= 100 0 0 0 0 2 0 0 0 0 0 4639 -1 5 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 -2000000000 1 0 0 0 0 0 121 52 0 0 0 0 58 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 2.00000000E-01 2.22036000E-01 0.00000000E+00 7.77964000E-01 0.00000000E+00 2.00000000E-01 0.00000000E+00 0.00000000E+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 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= 2 1 1 IBond I N= 2 2 1 RBond R N= 2 3.00000000E+00 3.00000000E+00 Virial Ratio R 2.003104580940334E+00 SCF Energy R -7.441038746227174E+01 Total Energy R -7.441038746227174E+01 RMS Force R 1.012284642119529E-04 RMS Density R 2.388402762686898E-10 NImag I 0 Job Status I 1 Nuclear derivative order I 2 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= 44 -1.12698919E+01 -1.12666111E+01 -1.64785129E+00 -1.16344507E+00 -1.16344507E+00 -9.46137818E-01 -8.50829553E-01 -5.99759882E-01 -5.99759882E-01 -2.99671861E-01 -2.63408517E-01 -2.57198756E-01 -2.57198756E-01 -2.23674453E-01 -1.81058364E-01 -1.81058364E-01 -1.12769076E-01 -5.13569213E-02 2.78722115E-02 5.92517816E-02 5.92517816E-02 1.40908999E-01 1.40908999E-01 1.53556426E-01 2.22196440E-01 4.53284597E-01 4.85949962E-01 4.85951016E-01 6.08071639E-01 6.08071639E-01 9.10457713E-01 9.10458435E-01 1.18727405E+00 1.43853043E+00 1.43853043E+00 1.81537515E+00 2.00143414E+00 2.00143414E+00 2.20252991E+00 2.20252991E+00 2.33752966E+00 2.51811118E+00 2.23692480E+01 2.40788058E+01 Alpha MO coefficients R N= 1936 3.98615586E-01 3.27983156E-01 0.00000000E+00 0.00000000E+00 2.30180369E-03 7.21055958E-03 0.00000000E+00 0.00000000E+00 -1.81714595E-03 -2.96130286E-03 0.00000000E+00 0.00000000E+00 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0.00000000E+00 2.12688918E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.47132280E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.94199288E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.11293309E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.92907175E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.12688918E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.47132280E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.94199288E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -5.11293309E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.09690054E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.25952500E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.75132618E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.56929913E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.94748267E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.09690054E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.25952500E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.75132618E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.56929913E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.94748267E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -6.61519737E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.20017210E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -9.98463356E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.50780574E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.18721925E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -6.61519737E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.20017210E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -9.98463356E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.50780574E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.18721925E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 Total SCF Density R N= 990 6.55535879E-01 5.52552325E-01 4.75968476E-01 4.37101710E-19 6.35994909E-19 1.10275947E-01 4.37101710E-19 6.35994909E-19 0.00000000E+00 1.10275947E-01 2.85536506E-02 4.15463403E-02 -1.21142594E-18 -1.21142594E-18 3.11395985E-02 -6.49793344E-02 -1.15651378E-01 -1.63691541E-18 -1.63691541E-18 -1.06931429E-01 3.69064661E-01 1.85675419E-19 4.32298887E-19 1.67312751E-01 0.00000000E+00 -2.08194751E-18 -1.66140246E-18 2.53850070E-01 1.85675419E-19 4.32298887E-19 0.00000000E+00 1.67312751E-01 -2.08194751E-18 -1.66140246E-18 0.00000000E+00 2.53850070E-01 1.21292388E-02 2.82399064E-02 -2.08194751E-18 -2.08194751E-18 3.13096190E-02 -1.08531045E-01 -3.39492334E-18 -3.39492334E-18 3.20768474E-02 -2.64280264E-02 -3.91710644E-02 -4.59869670E-19 -4.59869670E-19 -3.00409666E-02 1.03250629E-01 -4.63390235E-19 -4.63390235E-19 -3.02709474E-02 2.89914359E-02 1.09767717E-19 1.44354685E-19 6.20733937E-02 0.00000000E+00 -8.56766190E-19 -3.19570022E-19 9.41789266E-02 0.00000000E+00 -1.34847029E-18 -9.00942628E-20 3.49405860E-02 1.09767717E-19 1.44354685E-19 0.00000000E+00 6.20733937E-02 -8.56766190E-19 -3.19570022E-19 0.00000000E+00 9.41789266E-02 -1.34847029E-18 -9.00942628E-20 0.00000000E+00 3.49405860E-02 7.17057145E-03 9.42996363E-03 -8.56766190E-19 -8.56766190E-19 6.10517875E-03 -2.08758981E-02 -1.34847029E-18 -1.34847029E-18 6.09016253E-03 -5.88540388E-03 -5.16485380E-19 -5.16485380E-19 1.20120061E-03 -4.86486562E-03 -2.85255311E-03 2.90395099E-20 2.90395099E-20 1.89700475E-03 -6.96990126E-03 3.36972292E-20 3.36972292E-20 2.20127006E-03 -1.86925727E-03 5.36112830E-21 5.36112830E-21 3.50215478E-04 2.75041992E-04 -2.11138360E-20 -3.74635788E-20 -4.98948251E-03 0.00000000E+00 4.19456127E-20 1.19317865E-19 -7.57013721E-03 0.00000000E+00 8.04078856E-20 3.33700649E-20 -2.80853732E-03 0.00000000E+00 3.62935721E-20 -2.64285872E-21 2.25751277E-04 -2.11138360E-20 -3.74635788E-20 0.00000000E+00 -4.98948251E-03 4.19456127E-20 1.19317865E-19 0.00000000E+00 -7.57013721E-03 8.04078856E-20 3.33700649E-20 0.00000000E+00 -2.80853732E-03 3.62935721E-20 -2.64285872E-21 0.00000000E+00 2.25751277E-04 -1.37926043E-03 -2.44730669E-03 4.19456127E-20 4.19456127E-20 -2.24938715E-03 7.79443448E-03 8.04078856E-20 8.04078856E-20 -2.31749551E-03 2.17989807E-03 3.62935721E-20 3.62935721E-20 -4.37661270E-04 -1.72644633E-04 -8.19779535E-22 -8.19779535E-22 1.72199213E-04 7.13693780E-04 -1.97312384E-03 2.76392901E-19 2.76392901E-19 -4.36016751E-03 1.52732737E-02 4.50708431E-19 4.50708431E-19 -4.56674474E-03 4.22812994E-03 1.80282983E-19 1.80282983E-19 -8.40528714E-04 -3.59157817E-04 -1.04128093E-20 -1.04128093E-20 3.33983585E-04 6.67348639E-04 1.89231488E-20 -5.23161573E-20 -1.29416076E-02 0.00000000E+00 8.25040874E-20 4.04961397E-19 -1.96352518E-02 0.00000000E+00 1.79493694E-19 1.12106248E-19 -7.28472102E-03 0.00000000E+00 8.92290300E-20 -9.52284719E-21 5.85548590E-04 0.00000000E+00 -1.08259563E-22 -2.25752491E-20 1.51878278E-03 1.89231488E-20 -5.23161573E-20 0.00000000E+00 -1.29416076E-02 8.25040874E-20 4.04961397E-19 0.00000000E+00 -1.96352518E-02 1.79493694E-19 1.12106248E-19 0.00000000E+00 -7.28472102E-03 8.92290300E-20 -9.52284719E-21 0.00000000E+00 5.85548590E-04 -1.08259563E-22 -2.25752491E-20 0.00000000E+00 1.51878278E-03 2.22803546E-17 3.68628739E-17 -1.98111230E-19 1.98111230E-19 3.16587034E-17 -1.08420217E-16 -3.00578104E-19 3.00578104E-19 3.18755439E-17 -3.05745013E-17 -1.11515128E-19 1.11515128E-19 6.15284733E-18 2.14129929E-18 8.96362758E-21 -8.96362758E-21 -2.31748214E-18 -4.52654407E-18 2.32496558E-20 -2.32496558E-20 -1.56491104E-20 0.00000000E+00 0.00000000E+00 -1.98111230E-19 -1.98111230E-19 0.00000000E+00 0.00000000E+00 -3.00578104E-19 -3.00578104E-19 0.00000000E+00 0.00000000E+00 -1.11515128E-19 -1.11515128E-19 0.00000000E+00 0.00000000E+00 8.96362758E-21 8.96362758E-21 0.00000000E+00 0.00000000E+00 2.32496558E-20 2.32496558E-20 0.00000000E+00 5.69452332E-36 1.84177094E-02 3.03454394E-02 3.67137238E-19 3.67137238E-19 2.39832244E-02 -9.16771164E-02 5.24876389E-19 5.24876389E-19 3.42875278E-02 -2.54503101E-02 6.51429578E-20 6.51429578E-20 4.25546095E-03 9.07773132E-03 -6.31761151E-20 -6.31761151E-20 -4.12697703E-03 -7.09111092E-03 -1.88016416E-19 -1.88016416E-19 3.81639165E-17 0.00000000E+00 6.55535879E-01 3.03454394E-02 4.79473582E-02 5.78649300E-19 5.78649300E-19 3.78002409E-02 -1.37533921E-01 7.10321224E-19 7.10321224E-19 4.64017037E-02 -3.83696900E-02 1.07778493E-19 1.07778493E-19 7.04062543E-03 8.57534280E-03 -7.19394622E-20 -7.19394622E-20 -4.69944231E-03 -8.37024599E-03 -2.21931891E-19 -2.21931891E-19 4.90059382E-17 0.00000000E+00 5.52552325E-01 4.75968476E-01 -3.67137238E-19 -5.78649300E-19 1.10275947E-01 0.00000000E+00 -2.16429929E-18 1.63984720E-18 1.67312751E-01 0.00000000E+00 -3.04296142E-18 4.59762303E-19 6.20733937E-02 0.00000000E+00 -1.04336326E-18 -3.05706018E-20 -4.98948251E-03 0.00000000E+00 1.11114970E-19 4.10741607E-19 -1.29416076E-02 0.00000000E+00 -1.98111230E-19 -1.98111230E-19 -4.37101710E-19 -6.35994909E-19 1.10275947E-01 -3.67137238E-19 -5.78649300E-19 0.00000000E+00 1.10275947E-01 -2.16429929E-18 1.63984720E-18 0.00000000E+00 1.67312751E-01 -3.04296142E-18 4.59762303E-19 0.00000000E+00 6.20733937E-02 -1.04336326E-18 -3.05706018E-20 0.00000000E+00 -4.98948251E-03 1.11114970E-19 4.10741607E-19 0.00000000E+00 -1.29416076E-02 1.98111230E-19 -1.98111230E-19 -4.37101710E-19 -6.35994909E-19 0.00000000E+00 1.10275947E-01 -2.39832244E-02 -3.78002409E-02 -2.16429929E-18 -2.16429929E-18 -3.11068121E-02 1.07122948E-01 -3.04296142E-18 -3.04296142E-18 -3.14685735E-02 3.00339528E-02 -1.04336326E-18 -1.04336326E-18 -6.08426694E-03 -1.99702326E-03 1.11114970E-19 1.11114970E-19 2.26909815E-03 4.41615599E-03 3.15202872E-19 3.15202872E-19 -3.20923843E-17 0.00000000E+00 -2.85536506E-02 -4.15463403E-02 -1.21142594E-18 -1.21142594E-18 3.11395985E-02 -9.16771164E-02 -1.37533921E-01 -1.63984720E-18 -1.63984720E-18 -1.07122948E-01 3.67945918E-01 -1.64718859E-18 -1.64718859E-18 -1.07602525E-01 1.03291599E-01 -3.21439976E-19 -3.21439976E-19 -2.09980528E-02 -6.38565107E-03 1.17555289E-19 1.17555289E-19 7.67929424E-03 1.49462214E-02 3.96289807E-19 3.96289807E-19 -1.08420217E-16 0.00000000E+00 -6.49793344E-02 -1.15651378E-01 1.63691541E-18 1.63691541E-18 1.06931429E-01 3.69064661E-01 -5.24876389E-19 -7.10321224E-19 1.67312751E-01 0.00000000E+00 -3.04296142E-18 1.64718859E-18 2.53850070E-01 0.00000000E+00 -4.36519651E-18 4.63910770E-19 9.41789266E-02 0.00000000E+00 -1.53647974E-18 -2.62742068E-20 -7.57013721E-03 0.00000000E+00 1.49897841E-19 5.86369395E-19 -1.96352518E-02 0.00000000E+00 -3.00578104E-19 -3.00578104E-19 -1.85675419E-19 -4.32298887E-19 1.67312751E-01 0.00000000E+00 -2.08194751E-18 1.66140246E-18 2.53850070E-01 -5.24876389E-19 -7.10321224E-19 0.00000000E+00 1.67312751E-01 -3.04296142E-18 1.64718859E-18 0.00000000E+00 2.53850070E-01 -4.36519651E-18 4.63910770E-19 0.00000000E+00 9.41789266E-02 -1.53647974E-18 -2.62742068E-20 0.00000000E+00 -7.57013721E-03 1.49897841E-19 5.86369395E-19 0.00000000E+00 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-2.64280264E-02 -3.91710644E-02 4.59869670E-19 4.59869670E-19 3.00409666E-02 1.03250629E-01 4.63390235E-19 4.63390235E-19 3.02709474E-02 2.89914359E-02 -6.51429578E-20 -1.07778493E-19 6.20733937E-02 0.00000000E+00 -1.04336326E-18 3.21439976E-19 9.41789266E-02 0.00000000E+00 -1.53647974E-18 9.00257820E-20 3.49405860E-02 0.00000000E+00 -5.53057363E-19 -6.33768973E-21 -2.80853732E-03 0.00000000E+00 4.98855384E-20 2.06563414E-19 -7.28472102E-03 0.00000000E+00 -1.11515128E-19 -1.11515128E-19 -1.09767717E-19 -1.44354685E-19 6.20733937E-02 0.00000000E+00 -8.56766190E-19 3.19570022E-19 9.41789266E-02 0.00000000E+00 -1.34847029E-18 9.00942628E-20 3.49405860E-02 -6.51429578E-20 -1.07778493E-19 0.00000000E+00 6.20733937E-02 -1.04336326E-18 3.21439976E-19 0.00000000E+00 9.41789266E-02 -1.53647974E-18 9.00257820E-20 0.00000000E+00 3.49405860E-02 -5.53057363E-19 -6.33768973E-21 0.00000000E+00 -2.80853732E-03 4.98855384E-20 2.06563414E-19 0.00000000E+00 -7.28472102E-03 1.11515128E-19 -1.11515128E-19 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1.98111230E-19 -1.98111230E-19 3.20923843E-17 -1.08420217E-16 3.00578104E-19 -3.00578104E-19 3.14418630E-17 -3.07913417E-17 1.11515128E-19 -1.11515128E-19 6.23416249E-18 1.81603864E-18 -8.96362758E-21 8.96362758E-21 -2.30392962E-18 -4.36391374E-18 -2.32496558E-20 2.32496558E-20 7.82455520E-21 0.00000000E+00 2.22803546E-17 3.68628739E-17 1.98111230E-19 -1.98111230E-19 -3.16587034E-17 -1.08420217E-16 3.00578104E-19 -3.00578104E-19 -3.18755439E-17 -3.05745013E-17 1.11515128E-19 -1.11515128E-19 -6.15284733E-18 2.14129929E-18 -8.96362758E-21 8.96362758E-21 2.31748214E-18 -4.52654407E-18 2.32496558E-20 -2.32496558E-20 -1.56491104E-20 0.00000000E+00 0.00000000E+00 1.98111230E-19 1.98111230E-19 0.00000000E+00 0.00000000E+00 3.00578104E-19 3.00578104E-19 0.00000000E+00 0.00000000E+00 1.11515128E-19 1.11515128E-19 0.00000000E+00 0.00000000E+00 -8.96362758E-21 -8.96362758E-21 0.00000000E+00 0.00000000E+00 -2.32496558E-20 -2.32496558E-20 0.00000000E+00 -5.69452332E-36 0.00000000E+00 0.00000000E+00 1.98111230E-19 1.98111230E-19 0.00000000E+00 0.00000000E+00 3.00578104E-19 3.00578104E-19 0.00000000E+00 0.00000000E+00 1.11515128E-19 1.11515128E-19 0.00000000E+00 0.00000000E+00 -8.96362758E-21 -8.96362758E-21 0.00000000E+00 0.00000000E+00 2.32496558E-20 2.32496558E-20 0.00000000E+00 5.69452332E-36 Grdnt Energy R -7.441038746227174E+01 Grdnt NVar I 1 Grdnt IGetFC I 4 Internal Forces R N= 1 -1.75332843E-04 Internal Force Constants R N= 1 1.28791621E+00 Mulliken Charges R N= 2 1.00000000E+00 1.00000000E+00 Optimization MaxStp I 2 Optimization Job offset I 0 Optimization Num results per geometry I 2 Optimization Num geometry variables I 6 Opt point 1 Results for each geome R N= 2 -7.44103875E+01 0.00000000E+00 Opt point 1 Geometries R N= 6 0.00000000E+00 0.00000000E+00 1.09825856E+00 1.34497882E-16 0.00000000E+00 -1.09825856E+00 Opt point 1 Gradient at each geome R N= 6 -6.88285273E-16 -1.18502844E-16 1.75332843E-04 6.88285273E-16 1.18502844E-16 -1.75332843E-04 Optimization Number of geometries I N= 1 1 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= 2 1 1 Atom Modifiers I N= 2 0 0 Force Field I 0 Atom Modified Types C N= 2 Int Atom Modified Types I N= 2 0 0 Link Atoms I N= 2 0 0 Atom Modified MM Charges R N= 2 0.00000000E+00 0.00000000E+00 Link Distances R N= 8 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= 6 -6.88285273E-16 -1.18502844E-16 1.75332843E-04 6.88285273E-16 1.18502844E-16 -1.75332843E-04 Cartesian Force Constants R N= 21 -2.67174065E-04 -5.95772551E-12 -2.67174009E-04 4.30005825E-12 3.72105178E-13 1.28791621E+00 2.67174065E-04 1.32100593E-12 -4.30007953E-12 -2.67174065E-04 -1.32100593E-12 2.67174009E-04 -9.28634563E-13 5.95772551E-12 -2.67174009E-04 -4.30007953E-12 9.27931043E-13 -1.28791621E+00 4.30010082E-12 -3.71401658E-13 1.28791621E+00 Nonadiabatic coupling R N= 6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Dipole Moment R N= 3 1.34497882E-16 2.23889356E-33 -2.22052592E-16 Dipole Derivatives R N= 18 1.00000000E+00 4.11203267E-11 -8.20164095E-10 4.31306443E-10 9.99999999E-01 9.93255456E-11 -3.27235687E-11 9.38442394E-11 1.00000000E+00 1.00000000E+00 -4.11203267E-11 -8.16264364E-10 -4.31306443E-10 9.99999999E-01 -9.93255456E-11 -8.16673192E-12 -9.38442394E-11 1.00000000E+00 Polarizability R N= 6 1.41561690E+01 -5.91129008E-10 1.41561690E+01 3.27893976E-10 -2.69142038E-10 1.14529920E+01 Quadrupole Moment R N= 6 -2.72735769E+00 -2.72735769E+00 5.45471537E+00 -1.14648842E-33 -2.70416852E-16 4.61181255E-17 QEq coupling tensors R N= 12 6.91571592E-01 0.00000000E+00 6.91571592E-01 3.47855716E-17 0.00000000E+00 -1.38314318E+00 6.91571592E-01 0.00000000E+00 6.91571592E-01 3.50494920E-17 0.00000000E+00 -1.38314318E+00 Number of Normal Modes I 1 Vib-LE2Fix I 14 Vib-NDFDPol I 0 Vib-NumROA I 0 Vib-NDim I 2 Vib-NDim0 I 2 Vib-LFlags I 8 Vib-IFlags I N= 8 0 0 1 0 0 0 0 0 Vib-AtMass R N= 2 1.20000000E+01 1.20000000E+01 Vib-E2 R N= 14 2.38161994E+03 1.20000000E+01 4.01029539E+01 1.45542215E-18 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Vib-Modes R N= 6 -4.32978028E-17 -0.00000000E+00 7.07106781E-01 4.32978028E-17 0.00000000E+00 -7.07106781E-01 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 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 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0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Gaussian Version C N= 2 ES64L-G16RevA.03