pyridine2Ag Freq RB3LYP LANL2DZ Number of atoms I 13 Charge I 0 Multiplicity I 1 Number of electrons I 80 Number of alpha electrons I 40 Number of beta electrons I 40 Number of basis functions I 108 Number of independant functions I 108 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 23 22 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 4 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 56 Highest angular momentum I 2 Largest degree of contraction I 7 Number of primitive shells I 146 Pure/Cartesian d shells I 0 Pure/Cartesian f shells I 0 Virial Ratio R 2.522070311651206E+00 SCF Energy R -5.398369761095397E+02 Total Energy R -5.398369761095397E+02 RMS Force R 3.314114629446284E-06 RMS Density R 8.075423659548111E-10 Atomic numbers I N= 13 6 6 6 6 6 7 1 1 1 1 1 47 47 Nuclear charges R N= 13 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 1.90000000E+01 1.90000000E+01 Current cartesian coordinates R N= 39 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.65524285E+00 2.32978288E+00 0.00000000E+00 3.93913980E+00 4.57963412E+00 0.00000000E+00 2.51984020E+00 4.42276985E+00 0.00000000E+00 -1.30517715E-01 2.17274097E+00 0.00000000E+00 -1.37259313E+00 2.39059616E+00 0.00000000E+00 5.99154678E+00 -1.75258115E+00 0.00000000E+00 -1.06590758E+00 -1.77967226E+00 0.00000000E+00 3.67544741E+00 6.41653863E+00 0.00000000E+00 3.43298421E+00 6.10910098E+00 0.00000000E+00 -1.29842138E+00 2.05217644E+00 0.00000000E+00 -5.77459488E+00 1.89351692E+00 0.00000000E+00 -1.07126137E+01 Atom Types C N= 13 Int Atom Types I N= 13 0 0 0 0 0 0 0 0 0 0 0 0 0 Force Field I 0 MM charges R N= 13 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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= 13 12 12 12 12 12 14 1 1 1 1 1 107 107 Real atomic weights R N= 13 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 1.06905090E+02 1.06905090E+02 Atom residue info I N= 13 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom fragment info I N= 13 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom residue num I N= 13 0 0 0 0 0 0 0 0 0 0 0 0 0 Nuclear spins I N= 13 0 0 0 0 0 2 1 1 1 1 1 1 1 Nuclear ZEff R N= 13 -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 -2.45340000E+02 -2.45340000E+02 Nuclear QMom R N= 13 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 Nuclear GFac R N= 13 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 -1.13570000E-01 -1.13570000E-01 MicOpt I N= 13 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 Constraint Structure R N= 39 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.65524285E+00 2.32978288E+00 0.00000000E+00 3.93913980E+00 4.57963412E+00 0.00000000E+00 2.51984020E+00 4.42276985E+00 0.00000000E+00 -1.30517715E-01 2.17274097E+00 0.00000000E+00 -1.37259313E+00 2.39059616E+00 0.00000000E+00 5.99154678E+00 -1.75258115E+00 0.00000000E+00 -1.06590758E+00 -1.77967226E+00 0.00000000E+00 3.67544741E+00 6.41653863E+00 0.00000000E+00 3.43298421E+00 6.10910098E+00 0.00000000E+00 -1.29842138E+00 2.05217644E+00 0.00000000E+00 -5.77459488E+00 1.89351692E+00 0.00000000E+00 -1.07126137E+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= 13 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Modifiers I N= 13 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Modified Types C N= 13 Int Atom Modified Types I N= 13 0 0 0 0 0 0 0 0 0 0 0 0 0 Link Atoms I N= 13 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Modified MM Charges R N= 13 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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= 52 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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= 13 3 3 3 3 3 2 1 1 1 1 1 1 1 IBond I N= 39 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 RBond R N= 39 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 Shell types I N= 56 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 1 1 1 -2 -2 0 0 0 1 1 1 -2 -2 Number of primitives per shell I N= 56 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 4 1 3 2 1 3 1 3 4 1 3 2 1 3 1 Shell to atom map I N= 56 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 12 12 12 12 12 12 13 13 13 13 13 13 13 13 Primitive exponents R N= 146 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 2.95000000E+00 2.14900000E+00 6.68400000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 9.97000000E-02 3.47000000E-02 6.55300000E+00 1.56500000E+00 5.74800000E-01 9.08500000E-01 8.33000000E-02 2.52000000E-02 3.39100000E+00 1.59900000E+00 6.28200000E-01 2.10800000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 9.97000000E-02 3.47000000E-02 6.55300000E+00 1.56500000E+00 5.74800000E-01 9.08500000E-01 8.33000000E-02 2.52000000E-02 3.39100000E+00 1.59900000E+00 6.28200000E-01 2.10800000E-01 Contraction coefficients R N= 146 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 -1.79105558E+00 2.02445653E+00 6.07283758E-01 1.01411151E+00 -1.24139640E+00 -4.90142462E-01 1.11283746E+00 1.00000000E+00 -1.07911702E-01 7.40364515E-01 3.72100807E-01 -4.18371335E-02 1.00875981E+00 1.00000000E+00 1.39693793E-01 4.74442076E-01 5.15631074E-01 1.00000000E+00 -1.79105558E+00 2.02445653E+00 6.07283758E-01 1.01411151E+00 -1.24139640E+00 -4.90142462E-01 1.11283746E+00 1.00000000E+00 -1.07911702E-01 7.40364515E-01 3.72100807E-01 -4.18371335E-02 1.00875981E+00 1.00000000E+00 1.39693793E-01 4.74442076E-01 5.15631074E-01 1.00000000E+00 Coordinates of each shell R N= 168 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.65524285E+00 0.00000000E+00 0.00000000E+00 2.65524285E+00 0.00000000E+00 0.00000000E+00 2.65524285E+00 0.00000000E+00 0.00000000E+00 2.65524285E+00 0.00000000E+00 0.00000000E+00 2.65524285E+00 2.32978288E+00 0.00000000E+00 3.93913980E+00 2.32978288E+00 0.00000000E+00 3.93913980E+00 2.32978288E+00 0.00000000E+00 3.93913980E+00 2.32978288E+00 0.00000000E+00 3.93913980E+00 2.32978288E+00 0.00000000E+00 3.93913980E+00 4.57963412E+00 0.00000000E+00 2.51984020E+00 4.57963412E+00 0.00000000E+00 2.51984020E+00 4.57963412E+00 0.00000000E+00 2.51984020E+00 4.57963412E+00 0.00000000E+00 2.51984020E+00 4.57963412E+00 0.00000000E+00 2.51984020E+00 4.42276985E+00 0.00000000E+00 -1.30517715E-01 4.42276985E+00 0.00000000E+00 -1.30517715E-01 4.42276985E+00 0.00000000E+00 -1.30517715E-01 4.42276985E+00 0.00000000E+00 -1.30517715E-01 4.42276985E+00 0.00000000E+00 -1.30517715E-01 2.17274097E+00 0.00000000E+00 -1.37259313E+00 2.17274097E+00 0.00000000E+00 -1.37259313E+00 2.17274097E+00 0.00000000E+00 -1.37259313E+00 2.17274097E+00 0.00000000E+00 -1.37259313E+00 2.17274097E+00 0.00000000E+00 -1.37259313E+00 2.39059616E+00 0.00000000E+00 5.99154678E+00 2.39059616E+00 0.00000000E+00 5.99154678E+00 -1.75258115E+00 0.00000000E+00 -1.06590758E+00 -1.75258115E+00 0.00000000E+00 -1.06590758E+00 -1.77967226E+00 0.00000000E+00 3.67544741E+00 -1.77967226E+00 0.00000000E+00 3.67544741E+00 6.41653863E+00 0.00000000E+00 3.43298421E+00 6.41653863E+00 0.00000000E+00 3.43298421E+00 6.10910098E+00 0.00000000E+00 -1.29842138E+00 6.10910098E+00 0.00000000E+00 -1.29842138E+00 2.05217644E+00 0.00000000E+00 -5.77459488E+00 2.05217644E+00 0.00000000E+00 -5.77459488E+00 2.05217644E+00 0.00000000E+00 -5.77459488E+00 2.05217644E+00 0.00000000E+00 -5.77459488E+00 2.05217644E+00 0.00000000E+00 -5.77459488E+00 2.05217644E+00 0.00000000E+00 -5.77459488E+00 2.05217644E+00 0.00000000E+00 -5.77459488E+00 2.05217644E+00 0.00000000E+00 -5.77459488E+00 1.89351692E+00 0.00000000E+00 -1.07126137E+01 1.89351692E+00 0.00000000E+00 -1.07126137E+01 1.89351692E+00 0.00000000E+00 -1.07126137E+01 1.89351692E+00 0.00000000E+00 -1.07126137E+01 1.89351692E+00 0.00000000E+00 -1.07126137E+01 1.89351692E+00 0.00000000E+00 -1.07126137E+01 1.89351692E+00 0.00000000E+00 -1.07126137E+01 1.89351692E+00 0.00000000E+00 -1.07126137E+01 Alpha Orbital Energies R N= 108 -1.43906484E+01 -1.02706723E+01 -1.02706446E+01 -1.02535680E+01 -1.02444319E+01 -1.02444094E+01 -3.56964763E+00 -3.54975742E+00 -2.20970567E+00 -2.20791009E+00 -2.20726216E+00 -2.19082606E+00 -2.18656981E+00 -2.18651924E+00 -9.91491477E-01 -8.44563645E-01 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5.74018972E-01 5.81615701E-01 5.82804410E-01 5.84346708E-01 6.18495829E-01 6.55991569E-01 6.57825496E-01 6.66281824E-01 6.76229718E-01 6.80380996E-01 7.26391714E-01 7.35036899E-01 8.09403130E-01 8.47944958E-01 8.72161648E-01 1.00066530E+00 1.02768654E+00 1.06098725E+00 1.06547011E+00 1.08820160E+00 1.12241857E+00 1.17094621E+00 1.18519317E+00 1.28760186E+00 1.37074477E+00 1.48818439E+00 1.68333733E+00 2.39948583E+00 Alpha MO coefficients R N= 11664 7.23664920E-05 8.13216071E-05 2.43678529E-03 2.40461044E-04 -1.55341233E-18 6.70271399E-06 4.64189673E-03 8.17575780E-18 5.30928265E-05 -1.30543003E-06 -7.13158571E-05 -9.72866847E-04 3.55578416E-05 -5.84418527E-18 1.51098682E-04 -2.48141019E-03 1.36154322E-17 -7.90583949E-04 -2.34975410E-05 -4.08299023E-04 3.98983475E-03 -1.60728883E-06 1.28132115E-17 -5.06377644E-05 2.10095923E-05 5.39132545E-18 6.02457613E-04 -1.34253771E-06 -7.18029371E-05 -9.67440638E-04 -2.67051806E-05 3.13161475E-18 1.52794023E-04 2.43490961E-03 -3.43227890E-17 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3.31168264E-03 2.56838297E-14 1.05483032E-01 -1.39090287E-02 3.20197015E-13 5.57701636E-01 4.63491795E-03 1.09987847E-01 -1.49459881E-01 2.45709804E-04 3.21188958E-14 1.89952387E-02 -6.56220921E-03 -2.63374062E-13 -1.60971004E-01 1.28703149E-02 2.19541174E-01 -2.01107296E+00 2.94302454E-03 2.67410116E-14 1.05183540E-01 3.39369496E-02 3.14224586E-13 5.58617424E-01 -3.03912651E-03 3.90263443E-02 1.15990841E+00 -1.77636092E-01 1.25984435E-13 3.69148837E-02 -5.39014465E-01 -7.77758917E-13 2.01219821E+00 4.34458107E-03 -5.20002752E-02 -3.49019602E-02 5.88894276E-03 -1.03333494E-13 2.64538082E-01 -4.44019363E-02 6.72000857E-13 -2.32299313E+00 -9.04063906E-03 5.56237245E-02 -3.77732304E-02 8.12538055E-01 8.33484021E-02 2.09781131E-02 8.28957379E-02 2.55041088E-02 -3.48551341E-02 8.06356785E-01 -1.72836206E+00 -2.93310319E+00 3.08644666E+00 -1.69032278E-03 8.16344078E-15 -6.99729207E-02 4.72675533E-02 -2.89312995E-14 1.39446176E+00 -3.00156401E-02 2.47076752E-12 -8.67316452E-01 2.19578876E-01 1.30970384E-02 2.55452605E-13 -3.90940771E-02 2.08880536E-14 -1.26186654E+00 -7.07621241E-02 -9.45886168E-13 1.20204055E-01 -6.21815596E-14 1.14339472E+00 2.06583213E+00 -2.37050942E+00 1.57252050E-03 6.42674328E-14 4.98032739E-02 5.94114874E-02 1.03963964E-12 1.83456007E+00 -3.95035017E-02 -3.42575422E-12 -1.24550748E+00 -2.49941921E-01 -1.43250744E-02 2.95049217E-12 4.45974589E-03 -5.07402521E-13 1.08339792E+00 6.15798637E-02 -2.84291609E-12 -1.12403162E-02 2.87072458E-13 Total SCF Density R N= 5886 2.07777208E+00 -1.52638589E-01 3.90665960E-01 -1.74177516E-01 2.98017589E-01 2.90670861E-01 1.20288252E-02 -2.44687524E-02 5.07531124E-02 5.76659105E-01 2.27369504E-15 3.72090135E-15 -1.31200982E-15 -4.85337549E-14 4.88370550E-01 -3.48498148E-03 1.52858663E-03 -5.32656204E-02 4.37908935E-02 6.74215120E-15 5.81936468E-01 3.76240984E-02 -7.47676529E-02 -2.34897533E-02 1.17925365E-01 -4.48048809E-14 -1.90081921E-02 6.06529083E-02 6.42508401E-15 -1.45228829E-14 3.75893236E-15 -1.53070402E-14 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1.27260599E-14 7.17172991E-03 -2.38714931E-02 5.13990174E-02 3.57693183E-02 -1.87064259E-02 2.67206772E-14 8.22891245E-03 -4.63725491E-03 1.46304443E-15 3.93319497E-02 -3.63564794E-03 5.96262826E-03 2.09438500E-02 5.83956321E-03 -3.91830231E-15 1.87635846E-02 -8.97409165E-03 -2.77809065E-15 1.29843671E-02 1.88389002E-02 -3.63683914E-02 -1.96160840E-02 -8.39861074E-02 -1.37595270E-15 -4.54938410E-02 5.89365508E-03 -1.92747319E-15 2.41598539E-02 2.07860972E+00 6.34093735E-03 -1.38899393E-02 -3.60448999E-02 -1.34312389E-02 9.24526986E-15 -4.77219091E-02 1.16381320E-02 4.15442373E-15 -1.80242237E-02 -3.64618649E-02 6.58684574E-02 4.74013657E-02 1.73180109E-01 4.24793101E-15 9.68357342E-02 8.28015905E-03 4.66286511E-15 -4.18553481E-02 -1.50648379E-01 3.80202795E-01 2.10253314E-02 -3.15940931E-02 -3.85425420E-02 -4.87447960E-02 3.89940325E-14 -3.81959723E-02 1.22775274E-02 4.79066050E-14 -2.20438241E-02 -1.47495323E-02 4.16745527E-02 4.00744965E-02 1.39938375E-01 2.53561128E-14 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-3.22176514E-05 -2.38534040E-08 -6.93659756E-05 3.10814842E-05 -3.76096631E-08 8.46167116E-05 -1.98173134E-03 1.12846435E-08 -6.44292785E-02 2.05695754E-03 -1.47525669E-08 6.41622329E-02 Dipole Moment R N= 3 8.91831581E-02 -9.26523127E-12 3.04913837E+00 Dipole Derivatives R N= 117 1.72174081E-01 2.32417951E-05 -2.61939166E-01 -4.25883788E-06 -3.00108800E-02 -3.67029589E-05 2.02085204E-01 -5.57485988E-06 1.90639859E-01 6.22174974E-04 3.30326278E-05 -9.03712247E-02 8.96992986E-06 -1.28011339E-01 3.62195275E-05 -2.68386264E-01 6.75202596E-05 -2.09812374E-01 1.22732662E-01 7.09203906E-05 4.01347903E-03 -3.75027703E-07 -9.17575957E-02 -5.98678825E-05 2.72711777E-03 -2.10732121E-05 2.17278802E-01 2.10500078E-02 -7.93942941E-06 7.74122238E-02 5.94023859E-06 -1.27989241E-01 2.30128979E-05 2.54951571E-01 1.20160417E-05 -2.31696086E-01 1.75729011E-01 9.17723020E-06 2.62897091E-01 -2.66097087E-06 -2.99382079E-02 -3.90641214E-05 -2.00585969E-01 5.08590462E-05 1.88932019E-01 -2.13896961E-01 4.80374897E-05 -2.15493657E-02 -1.88962998E-05 -8.34697484E-02 -1.31021508E-04 -2.36315126E-02 1.84578014E-05 -1.00788356E+00 1.04967233E-01 -5.37159761E-06 -6.02326542E-03 -9.33834213E-07 1.52695638E-01 1.87780451E-05 -6.25046940E-03 -3.54558514E-05 -9.79006562E-02 -7.68844858E-03 -4.78646671E-05 -3.90198402E-02 4.48033727E-06 1.30653798E-01 3.68809042E-05 -9.52075675E-02 -4.56052229E-05 1.28175230E-01 -3.44373302E-02 -3.24500603E-05 8.75262425E-02 1.18718397E-06 1.66264525E-01 1.05548315E-05 6.86769651E-02 2.22713668E-05 2.27023907E-02 -4.37605680E-02 -6.45981793E-05 -8.52026179E-02 1.70542510E-07 1.66257242E-01 1.21413989E-05 -6.47700919E-02 -2.88615936E-05 3.11149349E-02 1.03634962E-03 -3.42071820E-05 4.58058754E-02 2.36006202E-06 1.30308968E-01 4.75599746E-05 1.03026281E-01 2.90200670E-06 1.21424379E-01 -1.57049802E-01 1.45633365E-05 3.39799518E-02 3.50240675E-06 -1.14291753E-01 6.09812387E-05 3.43947209E-02 -6.10595820E-05 1.01070114E+00 -1.41478393E-01 -6.54365508E-06 -7.52936907E-03 5.08769396E-07 -1.40711496E-01 2.05274937E-05 -7.03000409E-03 2.35974586E-05 -3.63676116E-01 Polarizability R N= 6 1.34709492E+02 -6.15316034E-03 9.74473862E+01 3.06726758E+00 -4.15850598E-02 2.38717920E+02 QEq coupling tensors R N= 78 7.18333053E-02 -1.42132697E-13 -1.95588344E-01 1.30187414E-01 2.44257833E-14 1.23755039E-01 1.10423896E-01 -1.89930678E-15 -1.90025501E-01 -2.41413289E-02 -3.02260260E-14 7.96016049E-02 1.08358019E-01 2.80360087E-16 -2.63923087E-01 1.38697270E-03 1.54045910E-14 1.55565068E-01 1.13121364E-01 -2.87125957E-15 -1.90059475E-01 2.21593187E-02 -3.06407165E-14 7.69381114E-02 5.64977884E-02 1.45081413E-13 -1.95544345E-01 -1.26095109E-01 2.18960608E-14 1.39046556E-01 -3.98619063E-01 1.20213801E-14 -4.34288270E-01 3.64912299E-02 4.08755599E-13 8.32907333E-01 1.54181542E-01 9.38245376E-17 1.68523445E-01 -1.41369759E-02 1.68274542E-15 -3.22704987E-01 -1.95788934E-01 9.18996114E-16 1.69677357E-01 -2.07343649E-01 -8.73898940E-15 2.61115773E-02 -2.06088904E-01 -1.12673440E-15 1.71756071E-01 2.06532459E-01 -7.60666767E-16 3.43328328E-02 -2.29630840E-01 1.22210330E-15 1.71755101E-01 -1.90894637E-01 -6.55377164E-16 5.78757391E-02 -1.70481020E-01 -9.51163604E-16 1.69702162E-01 2.18981949E-01 -8.50049957E-15 7.78857682E-04 -6.61220690E-02 -1.07987385E-13 -5.45625250E-02 5.18481338E-03 5.43082812E-13 1.20684594E-01 -1.66927295E-02 -9.72703330E-13 -1.59093611E-02 1.69267862E-03 4.94657686E-11 3.26020906E-02 Mulliken Charges R N= 13 -1.94743040E-01 -1.78991364E-01 -1.66954919E-01 -1.79139943E-01 -1.93779660E-01 -1.61179935E-01 2.44757709E-01 2.54904322E-01 2.39290641E-01 2.39278933E-01 2.54774783E-01 -6.39775344E-03 -1.51819774E-01 Optimization MaxStp I 2 Optimization Job offset I 0 Optimization Num results per geometry I 2 Optimization Num geometry variables I 39 Opt point 1 Results for each geome R N= 2 -5.39836976E+02 0.00000000E+00 Opt point 1 Geometries R N= 39 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.65524285E+00 2.32978288E+00 0.00000000E+00 3.93913980E+00 4.57963412E+00 0.00000000E+00 2.51984020E+00 4.42276985E+00 0.00000000E+00 -1.30517715E-01 2.17274097E+00 0.00000000E+00 -1.37259313E+00 2.39059616E+00 0.00000000E+00 5.99154678E+00 -1.75258115E+00 0.00000000E+00 -1.06590758E+00 -1.77967226E+00 0.00000000E+00 3.67544741E+00 6.41653863E+00 0.00000000E+00 3.43298421E+00 6.10910098E+00 0.00000000E+00 -1.29842138E+00 2.05217644E+00 0.00000000E+00 -5.77459488E+00 1.89351692E+00 0.00000000E+00 -1.07126137E+01 Opt point 1 Gradient at each geome R N= 39 -2.21549804E-07 6.78036163E-13 2.17598499E-06 2.36527770E-06 -5.48394270E-13 3.58790944E-06 4.17183126E-06 5.93281441E-13 -7.46186233E-07 2.66572961E-06 1.59339283E-11 -3.34760912E-06 -4.74561745E-07 3.34860707E-11 -2.02817837E-06 -1.49768077E-06 -1.53117048E-12 -2.97269660E-07 6.64585252E-06 3.09742508E-14 2.27094200E-07 -1.48998240E-06 1.09559242E-12 4.47890594E-06 4.59817991E-06 1.05930902E-13 4.19179287E-06 3.99074353E-06 -1.60410449E-11 -4.59166201E-06 -1.72765168E-06 -3.21636040E-11 -4.39833945E-06 -6.65645606E-06 3.94454907E-12 3.29502060E-07 -1.23697320E-05 -4.75910657E-12 4.18055428E-07 Optimization Number of geometries I N= 1 1