H2O_BHandHLYP Freq RBHandHLYP CC-pVDZ Number of atoms I 3 Charge I 0 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 24 Number of independant functions I 24 Number of point charges in /Mol/ I 0 Number of translation vectors I 0 Info1-9 I N= 9 19 17 1002 0 0 100 6 18 -301 Num ILSW I 100 ILSW I N= 100 0 0 0 0 2 0 0 0 0 0 402 500000 0 0 0 0 0 0 0 500000 1 0 1 0 1 0 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 500000 1000000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 12 Highest angular momentum I 2 Largest degree of contraction I 7 Number of primitive shells I 30 Pure/Cartesian d shells I 0 Pure/Cartesian f shells I 0 Virial Ratio R 2.004078717984012E+00 SCF Energy R -7.638144214824368E+01 Total Energy R -7.638144214824368E+01 RMS Force R 9.897757211539705E-05 RMS Density R 4.949202255453951E-10 Atomic numbers I N= 3 8 1 1 Nuclear charges R N= 3 8.00000000E+00 1.00000000E+00 1.00000000E+00 Current cartesian coordinates R N= 9 -2.46519033E-32 0.00000000E+00 2.23218230E-01 5.91645679E-31 1.42098712E+00 -8.92872920E-01 -1.74020733E-16 -1.42098712E+00 -8.92872920E-01 Int Atom Types I N= 3 0 0 0 Force Field I 0 MM charges R N= 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 Integer atomic weights I N= 3 16 1 1 Real atomic weights R N= 3 1.59949146E+01 1.00782504E+00 1.00782504E+00 Atom residue info I N= 3 0 0 0 Atom fragment info I N= 3 0 0 0 Atom residue num I N= 3 0 0 0 Nuclear spins I N= 3 0 1 1 Nuclear ZEff R N= 3 -5.60000000E+00 -1.00000000E+00 -1.00000000E+00 Nuclear QMom R N= 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 Nuclear GFac R N= 3 0.00000000E+00 2.79284600E+00 2.79284600E+00 MicOpt I N= 3 -1 -1 -1 Constraint Structure R N= 9 -2.46519033E-32 0.00000000E+00 2.23218230E-01 5.91645679E-31 1.42098712E+00 -8.92872920E-01 -1.74020733E-16 -1.42098712E+00 -8.92872920E-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= 3 0 0 0 Atom Modifiers I N= 3 0 0 0 Int Atom Modified Types I N= 3 0 0 0 Link Atoms I N= 3 0 0 0 Atom Modified MM Charges R N= 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 Link Distances R N= 12 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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 2 NBond I N= 3 2 1 1 IBond I N= 6 2 3 1 0 1 0 RBond R N= 6 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 Shell types I N= 12 0 0 0 1 1 -2 0 0 1 0 0 1 Number of primitives per shell I N= 12 7 7 1 3 1 1 3 1 1 3 1 1 Shell to atom map I N= 12 1 1 1 1 1 1 2 2 2 3 3 3 Primitive exponents R N= 30 1.17200000E+04 1.75900000E+03 4.00800000E+02 1.13700000E+02 3.70300000E+01 1.32700000E+01 5.02500000E+00 1.17200000E+04 1.75900000E+03 1.13700000E+02 3.70300000E+01 1.32700000E+01 5.02500000E+00 1.01300000E+00 3.02300000E-01 1.77000000E+01 3.85400000E+00 1.04600000E+00 2.75300000E-01 1.18500000E+00 1.30100000E+01 1.96200000E+00 4.44600000E-01 1.22000000E-01 7.27000000E-01 1.30100000E+01 1.96200000E+00 4.44600000E-01 1.22000000E-01 7.27000000E-01 Contraction coefficients R N= 30 7.11864434E-04 5.48520199E-03 2.79099296E-02 1.05133208E-01 2.84002490E-01 4.51673946E-01 2.73208126E-01 -3.06123094E-07 -6.17623398E-05 -4.15727069E-03 -1.41000884E-02 -1.26138481E-01 -1.09614598E-01 1.09868833E+00 1.00000000E+00 6.26791663E-02 3.33536566E-01 7.41239642E-01 1.00000000E+00 1.00000000E+00 3.34987264E-02 2.34800801E-01 8.13682958E-01 1.00000000E+00 1.00000000E+00 3.34987264E-02 2.34800801E-01 8.13682958E-01 1.00000000E+00 1.00000000E+00 Coordinates of each shell R N= 36 -2.46519033E-32 0.00000000E+00 2.23218230E-01 -2.46519033E-32 0.00000000E+00 2.23218230E-01 -2.46519033E-32 0.00000000E+00 2.23218230E-01 -2.46519033E-32 0.00000000E+00 2.23218230E-01 -2.46519033E-32 0.00000000E+00 2.23218230E-01 -2.46519033E-32 0.00000000E+00 2.23218230E-01 5.91645679E-31 1.42098712E+00 -8.92872920E-01 5.91645679E-31 1.42098712E+00 -8.92872920E-01 5.91645679E-31 1.42098712E+00 -8.92872920E-01 -1.74020733E-16 -1.42098712E+00 -8.92872920E-01 -1.74020733E-16 -1.42098712E+00 -8.92872920E-01 -1.74020733E-16 -1.42098712E+00 -8.92872920E-01 Alpha Orbital Energies R N= 24 -1.96739258E+01 -1.13272673E+00 -5.90563267E-01 -4.50491435E-01 -3.73808572E-01 9.45130996E-02 1.70072208E-01 6.37202316E-01 7.01171059E-01 9.92247654E-01 1.01576108E+00 1.08427500E+00 1.28008037E+00 1.32060326E+00 1.50923469E+00 1.68555882E+00 1.76951437E+00 2.23586294E+00 2.27679801E+00 3.05575194E+00 3.09700001E+00 3.27195079E+00 3.60420872E+00 3.88890658E+00 Alpha MO coefficients R N= 576 9.96912949E-01 1.91294380E-02 -5.16939961E-03 0.00000000E+00 0.00000000E+00 -1.91883737E-03 0.00000000E+00 0.00000000E+00 6.44415478E-04 1.06978733E-05 0.00000000E+00 0.00000000E+00 -3.20462794E-04 0.00000000E+00 -3.92184599E-04 7.63235348E-04 0.00000000E+00 8.11945030E-04 -7.29359826E-04 -3.92184599E-04 7.63235348E-04 0.00000000E+00 -8.11945030E-04 -7.29359826E-04 -2.02320637E-01 4.41621214E-01 3.56512754E-01 0.00000000E+00 0.00000000E+00 -1.01088520E-01 0.00000000E+00 0.00000000E+00 1.09416504E-02 1.93526321E-03 0.00000000E+00 0.00000000E+00 -3.95233578E-03 0.00000000E+00 2.01794120E-01 1.30897696E-02 0.00000000E+00 -3.74886138E-02 2.00469851E-02 2.01794120E-01 1.30897696E-02 0.00000000E+00 3.74886138E-02 2.00469851E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.00043681E-01 0.00000000E+00 0.00000000E+00 2.07067782E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.51038870E-02 0.00000000E+00 0.00000000E+00 3.28823225E-01 1.02541471E-01 0.00000000E+00 -1.85447934E-02 3.02572616E-02 -3.28823225E-01 -1.02541471E-01 0.00000000E+00 -1.85447934E-02 -3.02572616E-02 -7.59431098E-02 1.59798938E-01 3.68980869E-01 0.00000000E+00 0.00000000E+00 5.47018286E-01 0.00000000E+00 0.00000000E+00 3.55018650E-01 -1.84790632E-02 0.00000000E+00 0.00000000E+00 3.00963627E-03 0.00000000E+00 -2.03741754E-01 -4.41516843E-02 0.00000000E+00 2.78524046E-02 1.19925685E-02 -2.03741754E-01 -4.41516843E-02 0.00000000E+00 -2.78524046E-02 1.19925685E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.35216816E-01 0.00000000E+00 0.00000000E+00 4.90258484E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.90796595E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.22286913E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.22286913E-02 0.00000000E+00 0.00000000E+00 -8.55908291E-02 1.03813707E-01 9.46879931E-01 0.00000000E+00 0.00000000E+00 -2.20697215E-01 0.00000000E+00 0.00000000E+00 -3.21843103E-01 8.15142761E-03 0.00000000E+00 0.00000000E+00 -6.97314213E-03 0.00000000E+00 -8.30349451E-02 -7.97240076E-01 0.00000000E+00 6.31234670E-03 -9.60426342E-03 -8.30349451E-02 -7.97240076E-01 0.00000000E+00 -6.31234670E-03 -9.60426342E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.30923231E-01 0.00000000E+00 0.00000000E+00 -6.36025797E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.54459423E-02 0.00000000E+00 0.00000000E+00 6.51109123E-02 1.38275968E+00 0.00000000E+00 -1.00603998E-02 6.08168052E-03 -6.51109123E-02 -1.38275968E+00 0.00000000E+00 -1.00603998E-02 -6.08168052E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.84856747E-01 0.00000000E+00 0.00000000E+00 -3.94418836E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.08468987E-01 0.00000000E+00 0.00000000E+00 9.45003423E-01 -7.78148505E-01 0.00000000E+00 6.70814332E-02 -1.42007572E-01 -9.45003423E-01 7.78148505E-01 0.00000000E+00 6.70814332E-02 1.42007572E-01 4.45028720E-02 -2.52195835E-01 3.35260413E-01 0.00000000E+00 0.00000000E+00 3.67293366E-01 0.00000000E+00 0.00000000E+00 -4.59576832E-02 1.55410995E-03 0.00000000E+00 0.00000000E+00 -1.01476327E-01 0.00000000E+00 7.93296443E-01 -5.80499174E-01 0.00000000E+00 2.73451086E-01 -5.99660418E-02 7.93296443E-01 -5.80499174E-01 0.00000000E+00 -2.73451086E-01 -5.99660418E-02 5.05021816E-02 -1.39947514E-01 -6.86846382E-01 0.00000000E+00 0.00000000E+00 -7.48745449E-01 0.00000000E+00 0.00000000E+00 1.26942820E+00 -1.31036021E-02 0.00000000E+00 0.00000000E+00 -1.41255674E-02 0.00000000E+00 5.56178614E-01 9.25559737E-02 0.00000000E+00 -5.09891113E-02 2.37388500E-01 5.56178614E-01 9.25559737E-02 0.00000000E+00 5.09891113E-02 2.37388500E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -9.65326157E-01 0.00000000E+00 0.00000000E+00 1.01791691E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.87482780E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.95053522E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.95053522E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -7.45132842E-01 0.00000000E+00 0.00000000E+00 1.76951792E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.21059234E-02 0.00000000E+00 0.00000000E+00 -3.74676554E-01 -8.45011702E-01 0.00000000E+00 2.72789407E-01 -1.58843591E-01 3.74676554E-01 8.45011702E-01 0.00000000E+00 2.72789407E-01 1.58843591E-01 3.22896969E-02 -5.31266464E-01 4.96213019E-01 0.00000000E+00 0.00000000E+00 -1.24088166E-01 0.00000000E+00 0.00000000E+00 7.38597359E-01 1.21473716E-01 0.00000000E+00 0.00000000E+00 1.01284395E-02 0.00000000E+00 3.35078000E-01 -2.10116383E-01 0.00000000E+00 -3.40685787E-01 -5.33377941E-01 3.35078000E-01 -2.10116383E-01 0.00000000E+00 3.40685787E-01 -5.33377941E-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 0.00000000E+00 1.36335304E-01 0.00000000E+00 0.00000000E+00 6.84646756E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -6.84646756E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -8.96603278E-03 0.00000000E+00 0.00000000E+00 -6.46734832E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.66666311E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.63596086E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.63596086E-01 0.00000000E+00 0.00000000E+00 -1.86998037E-02 -1.60236948E+00 3.04282284E+00 0.00000000E+00 0.00000000E+00 -9.53914481E-02 0.00000000E+00 0.00000000E+00 -9.87102231E-01 -1.16518947E-01 0.00000000E+00 0.00000000E+00 1.09978750E-01 0.00000000E+00 -8.24635589E-01 -3.98231217E-01 0.00000000E+00 3.62027023E-01 2.07114142E-02 -8.24635589E-01 -3.98231217E-01 0.00000000E+00 -3.62027023E-01 2.07114142E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.57659581E-04 0.00000000E+00 0.00000000E+00 9.03439870E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.18183222E-02 0.00000000E+00 0.00000000E+00 -3.81814828E-01 -1.01127859E-01 0.00000000E+00 -4.66781081E-01 -7.01418401E-01 3.81814828E-01 1.01127859E-01 0.00000000E+00 -4.66781081E-01 7.01418401E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 8.03590964E-01 0.00000000E+00 0.00000000E+00 1.72300152E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.39441551E-01 0.00000000E+00 0.00000000E+00 -2.84445159E-01 -3.62132111E-01 0.00000000E+00 7.40090697E-01 -5.52938986E-01 2.84445159E-01 3.62132111E-01 0.00000000E+00 7.40090697E-01 5.52938986E-01 -4.38959889E-02 7.10701749E-01 8.39933281E-01 0.00000000E+00 0.00000000E+00 -6.53757483E-01 0.00000000E+00 0.00000000E+00 -2.00087868E-01 -4.98746613E-02 0.00000000E+00 0.00000000E+00 2.19070773E-01 0.00000000E+00 -4.78411746E-01 -1.74054514E-01 0.00000000E+00 7.47129788E-01 -5.52518568E-01 -4.78411746E-01 -1.74054514E-01 0.00000000E+00 -7.47129788E-01 -5.52518568E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.28486529E-02 0.00000000E+00 0.00000000E+00 -3.19226865E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.04318461E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.05553897E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.05553897E-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 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.06527989E+00 0.00000000E+00 0.00000000E+00 -3.74555181E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.74555181E-01 0.00000000E+00 0.00000000E+00 -1.43788194E-02 -1.55670375E-01 5.10118080E-01 0.00000000E+00 0.00000000E+00 -5.31491667E-03 0.00000000E+00 0.00000000E+00 -5.24940991E-01 1.08038637E+00 0.00000000E+00 0.00000000E+00 2.14340389E-01 0.00000000E+00 -2.80675489E-01 -3.30122559E-02 0.00000000E+00 3.39817191E-01 3.29524879E-01 -2.80675489E-01 -3.30122559E-02 0.00000000E+00 -3.39817191E-01 3.29524879E-01 -6.47518243E-02 -1.91634466E-01 2.31134532E+00 0.00000000E+00 0.00000000E+00 -4.01783523E-01 0.00000000E+00 0.00000000E+00 -9.56931268E-01 1.77249563E-01 0.00000000E+00 0.00000000E+00 -1.15053252E+00 0.00000000E+00 -1.25069762E+00 -2.00424439E-01 0.00000000E+00 6.28396804E-01 -4.92881495E-01 -1.25069762E+00 -2.00424439E-01 0.00000000E+00 -6.28396804E-01 -4.92881495E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.63012992E-01 0.00000000E+00 0.00000000E+00 -1.15940477E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.32871393E+00 0.00000000E+00 0.00000000E+00 1.09047628E+00 3.02730142E-01 0.00000000E+00 -6.10166046E-01 5.07136386E-01 -1.09047628E+00 -3.02730142E-01 0.00000000E+00 -6.10166046E-01 -5.07136386E-01 Total SCF Density R N= 300 2.08107285E+00 -1.64828658E-01 4.41861865E-01 -2.10609767E-01 4.32614917E-01 5.26549896E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 8.07000808E-01 2.55383379E-18 -4.74436046E-18 -1.84085918E-17 1.84889275E-31 5.00087366E-01 -4.60057796E-02 8.54668001E-02 3.31619709E-01 4.78959436E-48 -6.59560105E-18 6.18903152E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.22840867E-01 1.12474309E-31 1.96715483E-48 4.80706763E-01 3.16774561E-18 -6.83630881E-18 -1.49760867E-17 1.12474309E-31 2.07085872E-01 -9.94220771E-18 7.39557099E-32 8.57541325E-02 -5.70650318E-02 1.23151991E-01 2.69785193E-01 1.96715483E-48 -9.94220771E-18 3.86188763E-01 8.33902590E-49 -9.24608287E-18 2.52316754E-01 2.04495739E-03 -4.19615351E-03 -1.22570602E-02 -1.01605668E-33 -1.26992464E-18 -2.06080778E-02 -6.44817884E-34 -2.73595259E-19 -1.30784604E-02 6.90442273E-04 1.66522872E-34 -2.30120069E-34 -1.17724915E-33 -2.42394411E-02 -1.09247729E-32 1.79264507E-33 -1.87079299E-02 -6.89400427E-33 1.38355823E-33 -4.75294494E-36 7.28066812E-04 -2.24552542E-19 5.44520480E-19 1.21145636E-18 -1.21791759E-32 -2.51060801E-02 3.60556263E-19 -6.17124575E-33 -1.03964124E-02 5.66552069E-19 6.18254641E-20 6.66050772E-34 1.26041028E-03 5.03208891E-04 -2.54125784E-03 -5.93806619E-04 2.01798189E-34 -1.62087197E-18 4.09295353E-03 1.01075310E-34 -6.90917502E-19 2.05005084E-03 -1.26534995E-04 1.96243730E-35 7.93816232E-20 4.95631300E-05 -8.09628525E-34 1.83469468E-33 4.60758551E-33 1.34555928E-18 -1.54312142E-50 6.83840746E-33 1.03849872E-18 4.01211570E-50 4.39214788E-33 -2.44032346E-34 -4.04158269E-20 6.21430249E-35 4.27566479E-35 3.73018486E-36 -5.14906126E-02 1.13102692E-01 -6.46520939E-03 5.70075264E-32 3.28851952E-01 -2.63697563E-01 2.31111593E-32 1.36177392E-01 -1.40248829E-01 8.31095460E-03 -5.00371277E-33 -1.65094822E-02 -2.82124203E-03 -3.61379256E-33 3.80712873E-01 2.93112978E-03 -2.52014414E-03 -2.32568050E-02 1.77185555E-32 1.02550429E-01 -5.09529372E-02 7.31853379E-33 4.24660698E-02 -3.10619117E-02 1.68244416E-03 -1.69570266E-33 -5.14837899E-03 -3.69720527E-04 -8.44376530E-34 9.07093958E-02 2.52720981E-02 2.16667119E-33 -4.23704588E-33 -1.05926147E-33 4.09444133E-02 1.92592994E-33 6.54816181E-33 3.16007787E-02 2.50370893E-33 3.27408091E-33 -4.52142147E-34 -1.22982491E-03 1.25092819E-34 1.68962176E-34 6.82689966E-20 -6.54816181E-33 -1.25185446E-33 2.07737708E-03 1.25579210E-02 -2.41789008E-02 -6.18472352E-03 1.92592994E-33 -1.85464136E-02 3.80477703E-02 2.50370893E-33 -7.68005849E-03 1.89569181E-02 -1.17445599E-03 -1.66790426E-34 9.31092798E-04 4.63465997E-04 3.75278458E-34 -3.86759136E-02 -7.24287717E-03 1.13148384E-33 5.05144245E-03 -1.13875600E-02 2.15112427E-02 2.31516091E-02 5.20001085E-33 3.02599050E-02 9.07006745E-03 2.16667119E-33 1.25306081E-02 8.95292514E-03 -3.65646083E-04 -1.59840825E-34 -1.51914975E-03 -8.58108292E-05 1.27698920E-34 2.31031063E-02 5.66997150E-03 -3.37037740E-34 -1.95843736E-03 2.92347431E-03 -5.14906126E-02 1.13102692E-01 -6.46520939E-03 -5.70075264E-32 -3.28851952E-01 -2.63697563E-01 -2.31111593E-32 -1.36177392E-01 -1.40248829E-01 8.31095460E-03 7.00519788E-33 1.65094822E-02 -2.82124203E-03 -2.00148511E-33 -5.17859806E-02 -4.41626726E-02 -2.40741243E-33 -1.42840785E-02 -1.66940551E-02 3.80712873E-01 2.93112978E-03 -2.52014414E-03 -2.32568050E-02 -1.77185555E-32 -1.02550429E-01 -5.09529372E-02 -7.31853379E-33 -4.24660698E-02 -3.10619117E-02 1.68244416E-03 2.11267873E-33 5.14837899E-03 -3.69720527E-04 -3.33580852E-34 -4.41626726E-02 -1.67869148E-02 6.31945763E-35 3.63564412E-04 -6.74052492E-03 9.07093958E-02 2.52720981E-02 -2.16667119E-33 4.23704588E-33 1.05926147E-33 4.09444133E-02 1.92592994E-33 -6.54816181E-33 3.16007787E-02 2.50370893E-33 -3.27408091E-33 4.22049492E-34 -1.22982491E-03 2.64084841E-34 -1.79386578E-34 6.82689966E-20 2.40741243E-33 -6.31945763E-35 2.07737708E-03 -3.37037740E-34 -4.96528814E-35 6.54816181E-33 1.25185446E-33 2.07737708E-03 -1.25579210E-02 2.41789008E-02 6.18472352E-03 1.92592994E-33 -1.85464136E-02 -3.80477703E-02 2.50370893E-33 -7.68005849E-03 -1.89569181E-02 1.17445599E-03 -1.66790426E-34 9.31092798E-04 -4.63465997E-04 -3.75278458E-34 1.42840785E-02 -3.63564412E-04 -3.37037740E-34 -3.67580500E-03 -2.86021314E-04 3.86759136E-02 7.24287717E-03 1.13148384E-33 5.05144245E-03 -1.13875600E-02 2.15112427E-02 2.31516091E-02 -5.20001085E-33 -3.02599050E-02 9.07006745E-03 -2.16667119E-33 -1.25306081E-02 8.95292514E-03 -3.65646083E-04 3.54429655E-34 1.51914975E-03 -8.58108292E-05 1.27698920E-34 -1.66940551E-02 -6.74052492E-03 4.81482486E-35 2.86021314E-04 -7.38533212E-04 2.31031063E-02 5.66997150E-03 3.37037740E-34 1.95843736E-03 2.92347431E-03 Cartesian Gradient R N= 9 8.37680094E-16 -2.70108642E-15 -2.01433964E-04 5.08494158E-17 -1.16845143E-04 1.00716982E-04 -8.88529509E-16 1.16845143E-04 1.00716982E-04 Cartesian Force Constants R N= 45 -2.48187654E-04 1.99480517E-13 7.13183607E-01 1.45734583E-12 -1.19914634E-11 4.93016061E-01 1.24093825E-04 4.08840945E-14 -1.97482157E-12 -1.23500221E-04 3.48327071E-13 -3.56591804E-01 2.15553530E-01 -7.60568040E-13 3.90523572E-01 8.34793999E-13 2.80165689E-01 -2.46508030E-01 7.92779268E-14 -2.47859610E-01 2.33240381E-01 1.24093823E-04 2.53984777E-12 2.57780693E-12 -5.93600348E-07 3.48227306E-13 -2.36649008E-13 -1.23500221E-04 -2.30339682E-12 -3.56591804E-01 -2.15553530E-01 3.48244716E-13 -3.39317685E-02 -3.23060796E-02 -7.61046624E-13 3.90523572E-01 -2.89479208E-12 -2.80165689E-01 -2.46508031E-01 2.36667004E-13 3.23060796E-02 1.32676491E-02 -7.96290172E-14 2.47859610E-01 2.33240381E-01 Dipole Moment R N= 3 -2.58280921E-17 1.11022302E-16 -7.82617691E-01 Dipole Derivatives R N= 27 -7.01202954E-01 1.22494633E-11 -2.93131972E-12 9.10064132E-12 -4.62160411E-01 1.56302471E-10 6.43583065E-12 -5.24954524E-11 -3.64015014E-01 3.50601477E-01 -2.05913203E-11 4.09446519E-12 2.06922747E-12 2.31080206E-01 5.19177259E-02 -5.37259447E-12 9.38673391E-02 1.82007507E-01 3.50601477E-01 -2.39698824E-11 -2.14947823E-11 1.27712310E-11 2.31080206E-01 -5.19177259E-02 1.49359504E-11 -9.38673391E-02 1.82007507E-01 Polarizability R N= 6 3.12703835E+00 4.30772729E-11 7.02587125E+00 5.42323786E-11 -1.78952853E-10 5.26458572E+00 QEq coupling tensors R N= 18 1.94589799E+00 1.74691765E-16 -1.69549854E+00 1.22047890E-16 4.74342787E-14 -2.50399444E-01 2.83480162E-01 4.49748276E-18 -2.37539507E-01 1.66315051E-18 3.45200191E-01 -4.59406552E-02 2.83480162E-01 -1.15483155E-16 -2.37539507E-01 -9.00072915E-17 -3.45200191E-01 -4.59406552E-02 Mulliken Charges R N= 3 -2.74999207E-01 1.37499603E-01 1.37499603E-01 Optimization MaxStp I 2 Optimization Job offset I 0 Optimization Num results per geometry I 2 Optimization Num geometry variables I 9 Opt point 1 Results for each geome R N= 2 -7.63814421E+01 0.00000000E+00 Opt point 1 Geometries R N= 9 -2.46519033E-32 0.00000000E+00 2.23218230E-01 5.91645679E-31 1.42098712E+00 -8.92872920E-01 -1.74020733E-16 -1.42098712E+00 -8.92872920E-01 Opt point 1 Gradient at each geome R N= 9 8.37680094E-16 -2.70108642E-15 -2.01433964E-04 5.08494158E-17 -1.16845143E-04 1.00716982E-04 -8.88529509E-16 1.16845143E-04 1.00716982E-04 Optimization Number of geometries I N= 1 1