pyr Freq RB3LYP LANL2DZ Number of atoms I 11 Charge I 0 Multiplicity I 1 Number of electrons I 42 Number of alpha electrons I 21 Number of beta electrons I 21 Number of basis functions I 64 Number of independant functions I 64 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 22 21 1002 0 0 100 6 18 -501 Num ILSW I 100 ILSW I N= 100 0 0 0 0 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 40 Highest angular momentum I 1 Largest degree of contraction I 7 Number of primitive shells I 110 Pure/Cartesian d shells I 0 Pure/Cartesian f shells I 0 Virial Ratio R 2.006275972165266E+00 SCF Energy R -2.482394210486502E+02 Total Energy R -2.482394210486502E+02 RMS Force R 6.786090959853887E-05 RMS Density R 2.980797115065343E-09 Atomic numbers I N= 11 7 6 6 6 1 6 1 6 1 1 1 Nuclear charges R N= 11 7.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 1.00000000E+00 6.00000000E+00 1.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 Current cartesian coordinates R N= 33 -1.48431039E-02 -1.15162540E-03 -4.32382684E+00 -2.20576762E+00 -1.10938660E-02 -5.65993649E+00 2.18856665E+00 9.50592641E-03 -5.63999425E+00 -2.28651670E+00 -1.09736005E-02 -8.32074635E+00 -3.93562940E+00 -1.94848011E-02 -4.55083562E+00 2.29365101E+00 1.04897698E-02 -8.29960086E+00 3.90774244E+00 1.71986670E-02 -4.51460716E+00 9.80955930E-03 1.15889121E-04 -9.66526638E+00 -4.09266254E+00 -1.93149575E-02 -9.29630077E+00 4.10883797E+00 1.91484776E-02 -9.25832270E+00 1.93454249E-02 5.42897789E-04 -1.17196420E+01 Atom Types C N= 11 Int Atom Types I N= 11 0 0 0 0 0 0 0 0 0 0 0 Force Field I 0 MM charges R N= 11 0.00000000E+00 0.00000000E+00 0.00000000E+00 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= 11 14 12 12 12 1 12 1 12 1 1 1 Real atomic weights R N= 11 1.40030740E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.00782504E+00 1.20000000E+01 1.00782504E+00 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.00782504E+00 Atom residue info I N= 11 0 0 0 0 0 0 0 0 0 0 0 Atom fragment info I N= 11 0 0 0 0 0 0 0 0 0 0 0 Atom residue num I N= 11 0 0 0 0 0 0 0 0 0 0 0 Nuclear spins I N= 11 2 0 0 0 1 0 1 0 1 1 1 Nuclear ZEff R N= 11 -4.55000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -1.00000000E+00 -3.60000000E+00 -1.00000000E+00 -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 Nuclear QMom R N= 11 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 0.00000000E+00 Nuclear GFac R N= 11 4.03761000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.79284600E+00 0.00000000E+00 2.79284600E+00 0.00000000E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 MicOpt I N= 11 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 Constraint Structure R N= 33 -1.48431039E-02 -1.15162540E-03 -4.32382684E+00 -2.20576762E+00 -1.10938660E-02 -5.65993649E+00 2.18856665E+00 9.50592641E-03 -5.63999425E+00 -2.28651670E+00 -1.09736005E-02 -8.32074635E+00 -3.93562940E+00 -1.94848011E-02 -4.55083562E+00 2.29365101E+00 1.04897698E-02 -8.29960086E+00 3.90774244E+00 1.71986670E-02 -4.51460716E+00 9.80955930E-03 1.15889121E-04 -9.66526638E+00 -4.09266254E+00 -1.93149575E-02 -9.29630077E+00 4.10883797E+00 1.91484776E-02 -9.25832270E+00 1.93454249E-02 5.42897789E-04 -1.17196420E+01 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= 11 0 0 0 0 0 0 0 0 0 0 0 Atom Modifiers I N= 11 0 0 0 0 0 0 0 0 0 0 0 Atom Modified Types C N= 11 Int Atom Modified Types I N= 11 0 0 0 0 0 0 0 0 0 0 0 Link Atoms I N= 11 0 0 0 0 0 0 0 0 0 0 0 Atom Modified MM Charges R N= 11 0.00000000E+00 0.00000000E+00 0.00000000E+00 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= 44 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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= 11 2 3 3 3 1 3 1 3 1 1 1 IBond I N= 33 2 3 0 1 4 5 1 6 7 2 8 9 2 0 0 3 8 10 3 0 0 4 6 11 4 0 0 6 0 0 8 0 0 RBond R N= 33 1.50000000E+00 1.50000000E+00 0.00000000E+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 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+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= 40 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 1 1 0 0 0 0 0 1 1 0 0 0 0 0 0 Number of primitives per shell I N= 40 7 2 1 4 1 7 2 1 4 1 7 2 1 4 1 7 2 1 4 1 3 1 7 2 1 4 1 3 1 7 2 1 4 1 3 1 3 1 3 1 Shell to atom map I N= 40 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 6 6 6 6 6 7 7 8 8 8 8 8 9 9 10 10 11 11 Primitive exponents R N= 110 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 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 1.92406000E+01 2.89920000E+00 6.53400000E-01 1.77600000E-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 1.92406000E+01 2.89920000E+00 6.53400000E-01 1.77600000E-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 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= 110 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 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 3.28280770E-02 2.31208542E-01 8.17239916E-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 3.28280770E-02 2.31208542E-01 8.17239916E-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 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= 120 -1.48431039E-02 -1.15162540E-03 -4.32382684E+00 -1.48431039E-02 -1.15162540E-03 -4.32382684E+00 -1.48431039E-02 -1.15162540E-03 -4.32382684E+00 -1.48431039E-02 -1.15162540E-03 -4.32382684E+00 -1.48431039E-02 -1.15162540E-03 -4.32382684E+00 -2.20576762E+00 -1.10938660E-02 -5.65993649E+00 -2.20576762E+00 -1.10938660E-02 -5.65993649E+00 -2.20576762E+00 -1.10938660E-02 -5.65993649E+00 -2.20576762E+00 -1.10938660E-02 -5.65993649E+00 -2.20576762E+00 -1.10938660E-02 -5.65993649E+00 2.18856665E+00 9.50592641E-03 -5.63999425E+00 2.18856665E+00 9.50592641E-03 -5.63999425E+00 2.18856665E+00 9.50592641E-03 -5.63999425E+00 2.18856665E+00 9.50592641E-03 -5.63999425E+00 2.18856665E+00 9.50592641E-03 -5.63999425E+00 -2.28651670E+00 -1.09736005E-02 -8.32074635E+00 -2.28651670E+00 -1.09736005E-02 -8.32074635E+00 -2.28651670E+00 -1.09736005E-02 -8.32074635E+00 -2.28651670E+00 -1.09736005E-02 -8.32074635E+00 -2.28651670E+00 -1.09736005E-02 -8.32074635E+00 -3.93562940E+00 -1.94848011E-02 -4.55083562E+00 -3.93562940E+00 -1.94848011E-02 -4.55083562E+00 2.29365101E+00 1.04897698E-02 -8.29960086E+00 2.29365101E+00 1.04897698E-02 -8.29960086E+00 2.29365101E+00 1.04897698E-02 -8.29960086E+00 2.29365101E+00 1.04897698E-02 -8.29960086E+00 2.29365101E+00 1.04897698E-02 -8.29960086E+00 3.90774244E+00 1.71986670E-02 -4.51460716E+00 3.90774244E+00 1.71986670E-02 -4.51460716E+00 9.80955930E-03 1.15889121E-04 -9.66526638E+00 9.80955930E-03 1.15889121E-04 -9.66526638E+00 9.80955930E-03 1.15889121E-04 -9.66526638E+00 9.80955930E-03 1.15889121E-04 -9.66526638E+00 9.80955930E-03 1.15889121E-04 -9.66526638E+00 -4.09266254E+00 -1.93149575E-02 -9.29630077E+00 -4.09266254E+00 -1.93149575E-02 -9.29630077E+00 4.10883797E+00 1.91484776E-02 -9.25832270E+00 4.10883797E+00 1.91484776E-02 -9.25832270E+00 1.93454249E-02 5.42897789E-04 -1.17196420E+01 1.93454249E-02 5.42897789E-04 -1.17196420E+01 Alpha Orbital Energies R N= 64 -1.43505124E+01 -1.02489241E+01 -1.02488970E+01 -1.02398542E+01 -1.02300950E+01 -1.02300677E+01 -9.64954506E-01 -8.27415678E-01 -7.85155985E-01 -6.51442084E-01 -6.50419453E-01 -5.50074302E-01 -5.00601484E-01 -4.95010962E-01 -4.55195553E-01 -4.26853876E-01 -4.14190511E-01 -3.88081586E-01 -3.07886347E-01 -2.86997849E-01 -2.61942095E-01 -5.07940351E-02 -3.94638075E-02 1.06127367E-01 1.19094848E-01 1.29108472E-01 1.31798546E-01 1.60716407E-01 1.64069626E-01 1.97968397E-01 2.20045551E-01 2.52572939E-01 2.53748843E-01 2.75627696E-01 3.00349620E-01 3.31969691E-01 3.37967920E-01 3.47646689E-01 3.62273569E-01 3.91927796E-01 4.01870863E-01 4.22567812E-01 4.24574153E-01 4.39263681E-01 4.72569771E-01 4.89172280E-01 5.51900071E-01 6.01165337E-01 6.25235531E-01 6.52504648E-01 6.56780923E-01 6.91942223E-01 7.03265964E-01 8.89532057E-01 1.03368365E+00 1.05152126E+00 1.06021588E+00 1.07775620E+00 1.12711556E+00 1.17610750E+00 1.19541165E+00 1.35459361E+00 1.42653938E+00 1.65251196E+00 Alpha MO coefficients R N= 4096 9.98199894E-01 1.14834325E-02 -1.12141641E-02 9.12050335E-06 5.60756486E-07 -2.10038086E-03 -1.52071993E-05 -9.85254898E-07 3.55923464E-03 7.28189500E-05 -1.68138149E-05 2.70156925E-03 8.58128135E-05 3.93962241E-07 2.54216710E-05 3.66017440E-03 1.73137126E-05 -6.92605881E-04 7.27588344E-05 -1.64861380E-05 2.69968345E-03 -8.64298988E-05 -4.19707196E-07 2.48013341E-05 -3.65007410E-03 -1.68843749E-05 -7.27590623E-04 6.14988523E-06 8.40457076E-05 -1.62624573E-03 2.48725300E-05 1.39792921E-07 -1.30400715E-04 -1.99667145E-03 -9.43829047E-06 1.78218027E-04 -2.70329003E-04 1.75108080E-03 6.14964286E-06 8.40796457E-05 -1.62659588E-03 -2.36351696E-05 -8.96030707E-08 -1.30545358E-04 1.99330867E-03 9.24746790E-06 1.95547381E-04 -2.70142581E-04 1.74977837E-03 -1.49976000E-05 -2.71740724E-04 3.00664660E-03 -1.86638548E-07 -6.76036158E-09 4.10184953E-05 -2.12181667E-08 -3.43907404E-08 -1.35229090E-04 1.04157152E-04 -5.74480586E-04 1.04110637E-04 -5.73926100E-04 -5.53771209E-05 -4.02149502E-04 -2.83985852E-05 1.43999620E-04 -4.32856871E-04 3.17817909E-04 1.47357524E-06 1.16016846E-04 -1.55156568E-04 -8.41035291E-07 1.43444720E-04 9.17115795E-01 1.45044859E-02 -1.58607686E-02 4.71023120E-04 2.13699444E-06 1.66804733E-04 2.58940791E-04 6.59711702E-07 3.61911715E-03 -3.92567599E-01 -6.62130356E-03 8.34750137E-03 9.84989979E-05 5.01758575E-07 -9.52498354E-05 -1.73680741E-03 -7.53302605E-06 -2.94520992E-03 1.10588765E-02 -1.53173750E-04 1.73480379E-03 -1.14234214E-05 1.39740459E-08 -3.17678239E-04 -1.12041728E-03 -6.88863490E-06 7.83570562E-03 -1.04301384E-04 1.11693145E-03 -5.05928681E-03 -3.08233810E-04 8.71876801E-04 2.15585075E-05 8.60456134E-08 6.67521204E-05 1.20220447E-04 1.59600429E-06 -5.13144063E-03 -1.25154688E-04 1.16866111E-03 -1.45194353E-04 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-1.35008558E-01 3.90167605E-05 2.89174869E-06 3.28848176E-04 -7.67759151E-04 -5.87077926E-06 -5.28830652E-04 4.81447064E-03 -1.08433824E-05 6.45771740E-03 2.73009172E-01 -1.31838096E-04 -3.99113915E-03 -4.70722573E-05 -5.97423178E-05 1.06423529E-02 1.11877115E-05 -9.16117370E-04 -4.20176722E-02 -6.01952331E-04 2.87035442E-06 -5.97812951E-04 1.71232311E-06 -6.09775935E-06 5.03743134E-04 -2.47607216E-06 -4.36300971E-06 7.00542947E-03 3.24834179E-05 1.11447284E-03 2.67613879E-02 2.22851298E-02 1.00150179E-04 1.12564529E-02 4.86223261E-03 2.55827532E-05 1.92825743E-04 -1.38525715E-01 -6.20188953E-04 -1.51282747E-01 1.17386789E-03 5.47721180E-06 -2.95043201E-04 5.17552385E-04 2.48741600E-06 4.09845451E-04 -2.71433487E-02 -1.22476997E-04 -1.01387165E-02 1.35996495E-01 6.03851019E-04 1.55193958E-01 -8.00420292E-02 -3.24109203E-04 -3.86486552E-04 3.96196847E-02 1.22253068E-04 7.45546190E-02 4.06122519E-02 1.58142840E-04 -7.39400985E-02 -2.90574924E-01 -1.06081582E-03 6.69902432E-02 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4.75684567E-06 9.89642215E-04 -2.82550007E-01 -1.11964627E-03 -1.22529045E-01 6.53450607E-04 1.76245307E-05 -6.32813959E-04 -2.48451849E-03 -5.14935729E-05 3.56940170E-03 -5.85500027E-05 8.87034341E-06 -1.17731198E-04 -1.57089624E-02 -8.89044789E-05 -1.69767496E-02 2.95535513E-01 -2.95099028E-05 8.19258962E-03 4.90704753E-06 7.72621604E-06 1.78886944E-03 3.13834405E-05 4.54687296E-06 -3.85307965E-04 4.81360248E-06 -1.11881452E-03 -3.98347206E-02 -5.60733966E-04 1.72476131E-05 -3.07734176E-03 -3.67510308E-06 -5.11362758E-05 8.26902011E-03 1.87169391E-05 8.72211298E-06 -1.92884536E-03 -1.05749998E-06 -9.59612045E-05 3.84715575E-03 -8.18001240E-05 1.23977855E-03 2.70355534E-02 -3.07387371E-04 1.38624061E-06 -6.11718640E-03 -3.14826882E-02 -1.46443833E-04 -6.45305240E-03 2.33642575E-03 1.12575527E-05 -1.11523743E-03 -1.22011494E-01 -5.58204351E-04 -1.24847842E-01 9.80358925E-04 3.87791128E-06 3.38066235E-04 3.82360888E-03 1.96318221E-05 -9.84900959E-04 -2.74981556E-04 -1.67186694E-06 1.26839042E-04 1.78671598E-02 8.28773098E-05 1.04688703E-02 1.28965332E-01 5.87959165E-04 1.27225524E-01 1.88584225E-03 -2.92453914E-05 -3.74806683E-04 6.81869216E-04 5.33849545E-06 -9.72246755E-04 1.93794568E-03 1.79572193E-06 -6.14852273E-03 -2.41714667E-03 -4.89053836E-05 -3.58360432E-03 -6.21410083E-05 8.64332975E-06 1.15995603E-04 -2.84753455E-01 -1.16268540E-03 1.21027690E-01 6.57361645E-04 1.71897325E-05 6.35146993E-04 -1.56967894E-02 -9.52559564E-05 1.67313902E-02 -8.25908839E-04 -5.33650919E-06 5.86764439E-04 2.97862313E-01 -3.01378754E-05 8.19661563E-03 1.54399042E-06 5.24992728E-06 -3.84463945E-04 -3.92463595E-06 -5.08295253E-06 1.79557174E-03 -2.82426093E-05 -4.93106295E-05 8.26582401E-03 -1.48273943E-05 8.72698542E-06 -1.92948080E-03 9.07074887E-08 -1.16154657E-03 -3.98512602E-02 5.79125830E-04 1.72921051E-05 -3.08077618E-03 2.09868921E-06 -8.80297272E-05 3.84606228E-03 7.68646550E-05 -4.98873480E-06 2.68292200E-04 2.64495484E-06 1.28531932E-03 2.70465954E-02 3.81710202E-04 4.41663626E-06 -6.11535848E-03 -2.31973848E-03 -1.07802400E-05 -1.14777595E-03 3.15756233E-02 1.49397932E-04 -6.23283360E-03 -3.83705487E-03 -1.62799266E-05 -1.05182439E-03 2.73533197E-04 9.00947986E-07 1.30535191E-04 1.20489638E-01 5.75955419E-04 -1.22570373E-01 -9.77721126E-04 -5.12099546E-06 3.31842701E-04 -1.81055194E-02 -8.58207239E-05 1.04584883E-02 -5.97903608E-04 -2.89514721E-06 3.85926565E-04 -1.27363642E-01 -6.11145059E-04 1.24840078E-01 -7.76682417E-04 1.54670258E-05 -6.67681199E-06 -4.79643336E-03 -6.33656572E-05 2.25066355E-03 -4.75084626E-03 -6.16853693E-05 -2.30767743E-03 4.19303994E-03 -1.21004006E-05 2.92052004E-02 1.18994780E-04 1.66952390E-06 1.29849667E-03 4.40597442E-03 -4.50371764E-07 -2.90728859E-02 1.30471082E-04 2.22134803E-06 -1.29037254E-03 -5.87235331E-02 -7.50813168E-05 1.33098474E-03 7.27922423E-04 2.27370419E-05 -4.83098704E-04 7.30109045E-04 2.25081561E-05 4.81075115E-04 5.87409834E-02 1.55486108E-05 -4.07898410E-03 -1.32790448E-06 -6.34968441E-05 8.59033223E-03 1.23667625E-05 -6.18443141E-05 8.58677548E-03 -9.27780903E-06 -6.07645017E-06 5.63557279E-03 1.40755267E-04 1.97438774E-06 -2.89949706E-04 6.17509536E-06 -6.85756323E-06 5.63409054E-03 -1.33018441E-04 1.93786260E-06 -2.89498759E-04 -6.02577628E-06 -7.55749694E-05 -4.29409451E-02 6.19821894E-05 2.31672130E-05 -4.17526474E-03 -3.31490500E-06 2.31420466E-05 -4.17298013E-03 1.37115643E-06 1.48080020E-04 2.75008515E-02 -7.08591302E-06 -9.77051873E-07 7.69960154E-04 2.61554015E-03 1.36986396E-05 1.21929234E-03 -2.67233777E-03 -1.09273056E-05 1.17333909E-03 -5.84281142E-03 -2.51683030E-05 -9.74767182E-03 -7.30489915E-05 -2.34780019E-07 -6.92611070E-04 5.97460894E-03 3.08089945E-05 -9.96389324E-03 8.07309495E-05 4.77224983E-07 -7.03687221E-04 1.33122532E-03 6.38556990E-05 -3.47302345E-01 6.53052858E-04 2.38164505E-06 9.72993228E-04 -6.54165052E-04 -4.22912800E-06 9.71294854E-04 -1.40570908E-03 -6.96856351E-05 3.63303329E-01 Dipole Moment R N= 3 4.85777455E-03 1.95974633E-04 -1.05354100E+00 Dipole Derivatives R N= 99 -3.83552464E-01 -5.57085757E-04 -2.14718092E-04 -5.71967805E-04 -2.61717029E-01 2.63027481E-05 -1.67911690E-04 1.38449958E-05 -3.67564516E-01 2.71042934E-01 1.62110733E-03 -4.58178573E-02 1.66953990E-03 -7.24607549E-02 -2.89595001E-04 -2.35674752E-01 -1.16469720E-03 2.16565413E-01 2.68303502E-01 1.56646901E-03 4.63321491E-02 1.51472300E-03 -7.25378406E-02 1.39739244E-04 2.36151660E-01 1.03572979E-03 2.18866774E-01 -2.37836709E-02 4.28830259E-04 9.99490822E-02 4.15454421E-04 -1.18673026E-01 4.97387634E-04 2.28208380E-01 1.08358200E-03 -1.74324182E-01 -8.41292626E-02 -1.06506692E-03 7.06520492E-02 -1.08457139E-03 1.39311377E-01 3.59312638E-04 9.52135065E-02 4.66486736E-04 4.58542877E-02 -2.06719144E-02 4.78130602E-04 -9.84950743E-02 5.16319880E-04 -1.18664000E-01 -4.50343919E-04 -2.26774308E-01 -1.04393531E-03 -1.77228798E-01 -8.24582317E-02 -1.01718987E-03 -7.17618174E-02 -9.91971858E-04 1.39370890E-01 -3.02280850E-04 -9.63982033E-02 -4.26932087E-04 4.43358159E-02 9.51372233E-02 1.01258965E-03 -5.30521614E-04 1.01850457E-03 -1.20767189E-01 -6.44786807E-05 -4.10869038E-04 -5.71154257E-05 2.02228623E-01 -6.73753101E-02 -1.08847215E-03 -8.18092963E-02 -1.09362946E-03 1.67118205E-01 -3.67597426E-04 -9.31833997E-02 -4.14144142E-04 4.94086016E-02 -6.90291514E-02 -1.12133281E-03 8.07298834E-02 -1.13096997E-03 1.67095035E-01 4.08008048E-04 9.20948335E-02 4.53268122E-04 5.10414126E-02 9.65163451E-02 -2.57979272E-04 9.66121186E-04 -2.61431289E-04 1.51924333E-01 4.35456003E-05 9.41063969E-04 5.39124998E-05 -1.09183431E-01 Polarizability R N= 6 6.71976283E+01 2.07000786E-01 2.30246162E+01 2.28361948E-02 -7.81501493E-03 6.20852926E+01 Polarizability Derivatives R N= 198 -2.58248987E-03 -5.12136969E-04 -4.49546131E-03 5.68706671E-01 -8.43391440E-03 -4.51612621E-02 -1.17807597E-04 -9.98275788E-03 -1.93676164E-03 -8.32064542E-03 2.33859699E+00 -2.23483976E-03 -3.94314452E-01 -7.30187040E-03 1.17146741E+00 -5.64948529E-02 -2.37397650E-03 1.22218316E+01 -5.81218226E-01 1.43403378E-02 -8.26994069E-01 5.22055492E-01 -1.31016510E-02 -4.67760133E-01 2.29746260E-02 -2.74625194E+00 -2.97751854E-02 -1.38704723E-02 3.30914904E+00 -4.35598810E-04 3.29409293E+00 2.06356475E-02 -1.17242362E+00 -7.77374315E-01 -2.77126389E-03 -1.66032985E-01 5.45518698E-01 -1.34956438E-02 8.37855015E-01 5.15351131E-01 -1.28966732E-02 4.72984861E-01 -2.19972202E-02 2.71669593E+00 2.95891123E-02 -1.22165589E-02 3.33618949E+00 4.32963914E-03 3.28979059E+00 2.13556183E-02 -1.16450363E+00 8.17842194E-01 4.81253716E-03 -1.40438823E-01 -1.03792407E+00 1.08415095E-02 1.46155768E+00 -2.01810700E+00 1.14950934E-03 -2.17325441E+00 3.97827912E-02 -4.73066295E+00 -3.72625662E-02 -7.59521752E-04 -2.07218158E+00 -1.09987567E-02 -1.91691865E+00 -8.60353437E-03 -3.11125779E-01 1.26539912E+00 5.40340956E-03 -5.74084718E-01 -7.79605257E+00 -3.11852306E-02 -4.33352926E-01 3.54553917E+00 1.53223763E-02 -2.59921279E+00 -2.90561265E-02 -8.92077467E-01 -1.08706604E-02 1.54442112E-02 3.85245672E-01 -1.28266473E-02 2.95342267E+00 1.21179809E-02 4.63730242E-01 -2.99168548E+00 -1.46044222E-02 3.40457291E+00 1.08144371E+00 -1.00493668E-02 -1.46005913E+00 -2.01774553E+00 -7.59409576E-04 2.13748335E+00 -3.98557106E-02 4.74650128E+00 3.73683634E-02 1.30915133E-03 -2.03041505E+00 8.93917885E-03 -1.89343347E+00 -6.23943618E-03 -3.26626643E-01 -1.30012191E+00 -6.62063743E-03 -5.85196113E-01 7.69939014E+00 2.88085283E-02 4.28681105E-01 3.56466300E+00 1.42084685E-02 2.63299938E+00 2.63106666E-02 8.87390184E-01 9.61137882E-03 1.40181682E-02 3.93089896E-01 1.14268197E-02 2.96977120E+00 1.11213881E-02 4.68193625E-01 3.01965303E+00 1.34399325E-02 3.48561548E+00 -1.25500031E-02 -3.05891611E-04 -7.04452953E-03 2.99432362E+00 3.43738779E-02 4.18866561E-02 3.09139495E-04 2.18431959E-02 2.66116367E-03 3.43429435E-02 -4.34243331E+00 -3.42423013E-04 -1.39413978E+00 -1.41307746E-02 1.61105077E+00 1.92998112E-02 2.50556709E-04 -2.32893280E+00 -8.30089836E+00 -3.37808731E-02 -5.92369886E-01 -3.19583817E+00 -1.35793245E-02 -2.05454273E+00 -3.45739639E-02 -4.23482822E-01 -6.72212996E-03 -1.34626373E-02 -2.59745083E-01 -9.37261576E-03 -3.14012037E+00 -1.39459301E-02 -8.01736994E-02 -2.74524164E+00 -1.25297057E-02 -2.52430877E+00 8.38942621E+00 3.50158147E-02 5.93479857E-01 -3.16296715E+00 -1.38693041E-02 2.01864469E+00 3.60639757E-02 4.26613786E-01 6.99369359E-03 -1.40748467E-02 -2.55664020E-01 9.90919521E-03 -3.11341335E+00 -1.46778293E-02 -7.38288160E-02 2.70979947E+00 1.30458390E-02 -2.45514194E+00 1.54469570E-02 3.22952570E-04 2.74234209E-03 -1.31598123E+00 -2.41395513E-03 3.59323854E-02 1.59629886E-04 3.41355661E-03 3.43591909E-04 -2.40979190E-03 -8.01832041E-01 1.60604837E-03 -6.54737320E-01 -3.31259780E-04 -5.85759864E-01 3.89245705E-02 1.94773081E-03 -1.03378839E+01 HyperPolarizability R N= 10 1.70346101E-01 2.88789975E-03 2.73487115E-02 7.52471326E-03 -1.38945195E+01 -4.04824982E-02 -4.94501495E+00 -3.75016920E-02 6.30472117E-03 -2.06283814E+01 QEq coupling tensors R N= 66 -4.65643534E-01 9.91886960E-04 -6.78690998E-01 -7.24543164E-03 -4.24234372E-04 1.14433453E+00 9.32154946E-02 1.38575094E-03 -1.96525129E-01 -1.00464943E-01 -5.33909753E-04 1.03309634E-01 9.12728007E-02 1.32004661E-03 -1.96549555E-01 1.00499054E-01 4.03318738E-04 1.05276755E-01 8.75451355E-02 1.23931795E-03 -1.77358111E-01 1.18671269E-02 2.01494380E-06 8.98129751E-02 -1.85928563E-01 -1.71445975E-03 1.68257784E-01 2.15262007E-01 1.04616153E-03 1.76707792E-02 8.77860750E-02 1.24772843E-03 -1.77406798E-01 -1.19520862E-02 -1.19643484E-04 8.96207232E-02 -1.81893307E-01 -1.57272430E-03 1.68306370E-01 -2.17212652E-01 -9.70747852E-04 1.35869376E-02 1.07166037E-01 1.56717789E-03 -2.26936218E-01 -5.78642443E-05 -6.67310454E-05 1.19770181E-01 -2.17992319E-01 -1.80564681E-03 1.72724847E-01 -2.01521959E-01 -9.26780114E-04 4.52674715E-02 -2.21667151E-01 -1.87943135E-03 1.72694541E-01 1.99007990E-01 9.52824124E-04 4.89726101E-02 1.55821427E-01 -6.98347730E-05 1.70635092E-01 2.23433845E-03 1.03743457E-04 -3.26456519E-01 Mulliken Charges R N= 11 -1.79273403E-02 -2.99336745E-01 -2.99365518E-01 -1.82019161E-01 2.40643722E-01 -1.81869839E-01 2.40766918E-01 -1.72140266E-01 2.23054454E-01 2.23110869E-01 2.25082905E-01 Optimization MaxStp I 2 Optimization Job offset I 0 Optimization Num results per geometry I 2 Optimization Num geometry variables I 33 Opt point 1 Results for each geome R N= 2 -2.48239421E+02 0.00000000E+00 Opt point 1 Geometries R N= 33 -1.48431039E-02 -1.15162540E-03 -4.32382684E+00 -2.20576762E+00 -1.10938660E-02 -5.65993649E+00 2.18856665E+00 9.50592641E-03 -5.63999425E+00 -2.28651670E+00 -1.09736005E-02 -8.32074635E+00 -3.93562940E+00 -1.94848011E-02 -4.55083562E+00 2.29365101E+00 1.04897698E-02 -8.29960086E+00 3.90774244E+00 1.71986670E-02 -4.51460716E+00 9.80955930E-03 1.15889121E-04 -9.66526638E+00 -4.09266254E+00 -1.93149575E-02 -9.29630077E+00 4.10883797E+00 1.91484776E-02 -9.25832270E+00 1.93454249E-02 5.42897789E-04 -1.17196420E+01 Opt point 1 Gradient at each geome R N= 33 -9.10124796E-05 -9.48383215E-06 -4.17264075E-05 -4.60987134E-05 6.21237399E-06 -5.52861859E-05 2.00125801E-04 1.63272816E-05 -2.28085011E-04 -6.19956613E-05 -6.57143455E-06 -1.21103393E-07 -2.97360386E-05 -8.76199316E-07 7.92904386E-06 2.53552980E-06 -6.31673556E-06 6.78987644E-05 -1.74707523E-05 -3.53523148E-06 1.17836909E-05 1.94531568E-05 7.09668280E-06 1.55403822E-04 -2.38133070E-05 -1.08674876E-06 5.16520543E-05 4.51890357E-05 -1.40865683E-06 6.00658663E-05 2.82342852E-06 -3.57499759E-07 -2.95145340E-05 Optimization Number of geometries I N= 1 1