OH_BHandHLYP Freq UBHandHLYP CC-pVDZ Number of atoms I 2 Charge I 0 Multiplicity I 2 Number of electrons I 9 Number of alpha electrons I 5 Number of beta electrons I 4 Number of basis functions I 19 Number of independant functions I 19 Number of point charges in /Mol/ I 0 Number of translation vectors I 0 Info1-9 I N= 9 14 14 1002 0 0 100 6 18 -301 Num ILSW I 100 ILSW I N= 100 1 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 9 Highest angular momentum I 2 Largest degree of contraction I 7 Number of primitive shells I 25 Pure/Cartesian d shells I 0 Pure/Cartesian f shells I 0 Virial Ratio R 2.003663797260243E+00 SCF Energy R -7.570354407788656E+01 Total Energy R -7.570354407788656E+01 S**2 R 7.523016026060452E-01 S**2 after annihilation R 7.500025591877968E-01 RMS Force R 1.409967446254281E-04 RMS Density R 5.731624001960423E-10 Atomic numbers I N= 2 8 1 Nuclear charges R N= 2 8.00000000E+00 1.00000000E+00 Current cartesian coordinates R N= 6 0.00000000E+00 0.00000000E+00 2.03580406E-01 0.00000000E+00 0.00000000E+00 -1.62864325E+00 Int Atom Types I N= 2 0 0 Force Field I 0 MM charges R N= 2 0.00000000E+00 0.00000000E+00 Integer atomic weights I N= 2 16 1 Real atomic weights R N= 2 1.59949146E+01 1.00782504E+00 Atom residue info I N= 2 0 0 Atom fragment info I N= 2 0 0 Atom residue num I N= 2 0 0 Nuclear spins I N= 2 0 1 Nuclear ZEff R N= 2 -5.60000000E+00 -1.00000000E+00 Nuclear QMom R N= 2 0.00000000E+00 0.00000000E+00 Nuclear GFac R N= 2 0.00000000E+00 2.79284600E+00 MicOpt I N= 2 -1 -1 Constraint Structure R N= 6 0.00000000E+00 0.00000000E+00 2.03580406E-01 0.00000000E+00 0.00000000E+00 -1.62864325E+00 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Layers I N= 2 0 0 Atom Modifiers I N= 2 0 0 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 MxBond I 1 NBond I N= 2 1 1 IBond I N= 2 2 1 RBond R N= 2 1.00000000E+00 1.00000000E+00 Shell types I N= 9 0 0 0 1 1 -2 0 0 1 Number of primitives per shell I N= 9 7 7 1 3 1 1 3 1 1 Shell to atom map I N= 9 1 1 1 1 1 1 2 2 2 Primitive exponents R N= 25 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 Contraction coefficients R N= 25 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 Coordinates of each shell R N= 27 0.00000000E+00 0.00000000E+00 2.03580406E-01 0.00000000E+00 0.00000000E+00 2.03580406E-01 0.00000000E+00 0.00000000E+00 2.03580406E-01 0.00000000E+00 0.00000000E+00 2.03580406E-01 0.00000000E+00 0.00000000E+00 2.03580406E-01 0.00000000E+00 0.00000000E+00 2.03580406E-01 0.00000000E+00 0.00000000E+00 -1.62864325E+00 0.00000000E+00 0.00000000E+00 -1.62864325E+00 0.00000000E+00 0.00000000E+00 -1.62864325E+00 Alpha Orbital Energies R N= 19 -1.97479912E+01 -1.14893209E+00 -5.44839892E-01 -4.93261834E-01 -4.13825418E-01 9.75281528E-02 6.38658984E-01 9.35081758E-01 9.86118669E-01 9.86904018E-01 1.35929475E+00 1.37845288E+00 1.47023946E+00 2.17043965E+00 2.66038889E+00 2.66117069E+00 2.98087511E+00 3.03568017E+00 3.72221546E+00 Beta Orbital Energies R N= 19 -1.97190688E+01 -1.05213328E+00 -5.14427642E-01 -3.83090670E-01 -5.22969379E-02 1.06018553E-01 6.45820422E-01 1.00117199E+00 1.00306968E+00 1.06116112E+00 1.37664346E+00 1.37997232E+00 1.50583742E+00 2.18767971E+00 2.75128956E+00 2.75616449E+00 3.04751313E+00 3.06111252E+00 3.74936642E+00 Alpha MO coefficients R N= 361 9.96803762E-01 1.93701328E-02 -5.67139224E-03 0.00000000E+00 0.00000000E+00 -1.62641451E-03 0.00000000E+00 0.00000000E+00 8.17544854E-04 9.82326459E-05 0.00000000E+00 0.00000000E+00 -2.42982166E-04 0.00000000E+00 -2.87637266E-04 1.38254071E-03 0.00000000E+00 0.00000000E+00 -1.00819707E-03 -2.12732729E-01 4.76723583E-01 4.54955731E-01 0.00000000E+00 0.00000000E+00 -9.67244006E-02 0.00000000E+00 0.00000000E+00 -5.89829111E-03 -2.14571701E-04 0.00000000E+00 0.00000000E+00 -1.37110711E-02 0.00000000E+00 2.02183081E-01 1.22726777E-02 0.00000000E+00 0.00000000E+00 4.21853000E-02 -6.89206511E-02 1.47565318E-01 3.30066241E-01 0.00000000E+00 0.00000000E+00 5.38663458E-01 0.00000000E+00 0.00000000E+00 2.84350553E-01 -2.38801964E-02 0.00000000E+00 0.00000000E+00 -5.56265147E-03 0.00000000E+00 -3.75503324E-01 -7.62354576E-02 0.00000000E+00 0.00000000E+00 -3.35790433E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.81564496E-01 0.00000000E+00 0.00000000E+00 4.54345464E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.70602694E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.83180343E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.60419088E-01 0.00000000E+00 0.00000000E+00 4.76092744E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.64751894E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.29102343E-02 0.00000000E+00 0.00000000E+00 6.81465999E-02 -9.45283649E-02 -7.55939059E-01 0.00000000E+00 0.00000000E+00 2.70433383E-01 0.00000000E+00 0.00000000E+00 4.23177180E-01 -1.03026635E-02 0.00000000E+00 0.00000000E+00 3.83497140E-03 0.00000000E+00 1.28665919E-01 1.34902808E+00 0.00000000E+00 0.00000000E+00 1.11330915E-02 2.46471683E-02 -1.14270830E-01 1.51821999E-01 0.00000000E+00 0.00000000E+00 3.99557032E-01 0.00000000E+00 0.00000000E+00 1.75094092E-01 1.10140212E-01 0.00000000E+00 0.00000000E+00 5.89500706E-03 0.00000000E+00 1.27019173E+00 -9.42977731E-01 0.00000000E+00 0.00000000E+00 -2.67167689E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -9.32882148E-01 0.00000000E+00 0.00000000E+00 1.03741654E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.75717169E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.79569392E-02 0.00000000E+00 4.67694182E-02 -2.58126329E-01 -4.13277261E-01 0.00000000E+00 0.00000000E+00 -7.03875518E-01 0.00000000E+00 0.00000000E+00 1.51668191E+00 1.21615584E-02 0.00000000E+00 0.00000000E+00 7.02004799E-03 0.00000000E+00 7.95821805E-01 2.65274621E-01 0.00000000E+00 0.00000000E+00 3.09511592E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -9.47868978E-01 0.00000000E+00 0.00000000E+00 1.02401487E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 9.91380941E-05 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.37130669E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.36649759E-02 0.00000000E+00 0.00000000E+00 -4.53750075E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.64252853E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00901523E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.74814108E-02 0.00000000E+00 0.00000000E+00 -4.63168727E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.54597162E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.01361897E+00 0.00000000E+00 0.00000000E+00 1.74746585E-02 -1.66030925E+00 2.47424194E+00 0.00000000E+00 0.00000000E+00 4.81755167E-03 0.00000000E+00 0.00000000E+00 -7.44015018E-01 -5.39958829E-02 0.00000000E+00 0.00000000E+00 1.00432696E-04 0.00000000E+00 -5.74365701E-01 -7.77459008E-01 0.00000000E+00 0.00000000E+00 -3.16993926E-01 2.96387525E-02 -4.46578343E-01 -5.72785494E-01 0.00000000E+00 0.00000000E+00 7.29566544E-01 0.00000000E+00 0.00000000E+00 1.39700251E-01 1.65902276E-01 0.00000000E+00 0.00000000E+00 3.58764605E-02 0.00000000E+00 4.77496179E-01 3.30209583E-01 0.00000000E+00 0.00000000E+00 1.28975331E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -6.01353337E-03 2.26401280E-02 7.24088399E-02 0.00000000E+00 0.00000000E+00 -3.31132404E-02 0.00000000E+00 0.00000000E+00 -4.27579015E-02 2.49249507E-02 0.00000000E+00 0.00000000E+00 9.98877960E-01 0.00000000E+00 -6.99301029E-02 -2.15562839E-02 0.00000000E+00 0.00000000E+00 -7.43462752E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.69297125E-02 0.00000000E+00 0.00000000E+00 -2.15538290E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.04895047E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.50263163E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.67843159E-02 0.00000000E+00 0.00000000E+00 -2.12632873E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.05042632E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.40935729E-01 0.00000000E+00 0.00000000E+00 4.54817399E-02 1.49808250E-01 -1.54600704E+00 0.00000000E+00 0.00000000E+00 4.00663851E-01 0.00000000E+00 0.00000000E+00 1.02825797E+00 -1.25404601E+00 0.00000000E+00 0.00000000E+00 2.52578009E-02 0.00000000E+00 1.57946477E+00 3.17965133E-01 0.00000000E+00 0.00000000E+00 1.09961097E+00 Beta MO coefficients R N= 361 9.97112917E-01 1.75977362E-02 -5.03746747E-03 0.00000000E+00 0.00000000E+00 -1.57165321E-03 0.00000000E+00 0.00000000E+00 6.18579704E-04 5.57977115E-04 0.00000000E+00 0.00000000E+00 4.78717604E-04 0.00000000E+00 -4.82655505E-04 1.21603266E-03 0.00000000E+00 0.00000000E+00 -1.06587267E-03 -2.05967277E-01 4.48755100E-01 4.41477223E-01 0.00000000E+00 0.00000000E+00 -1.07020973E-01 0.00000000E+00 0.00000000E+00 -7.90844006E-04 1.27678367E-02 0.00000000E+00 0.00000000E+00 9.58057725E-03 0.00000000E+00 2.43782361E-01 2.54068524E-02 0.00000000E+00 0.00000000E+00 4.51603714E-02 -7.79990318E-02 1.60375669E-01 3.64964507E-01 0.00000000E+00 0.00000000E+00 5.19001704E-01 0.00000000E+00 0.00000000E+00 2.87479080E-01 -1.77062986E-02 0.00000000E+00 0.00000000E+00 3.54017482E-03 0.00000000E+00 -3.78961172E-01 -8.29928811E-02 0.00000000E+00 0.00000000E+00 -2.97630422E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.48039723E-01 0.00000000E+00 0.00000000E+00 4.88652232E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.53756157E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.53759458E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.59482769E-01 0.00000000E+00 0.00000000E+00 5.78557341E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.39460909E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.90896695E-02 0.00000000E+00 7.08646601E-02 -8.71902561E-02 -7.79046663E-01 0.00000000E+00 0.00000000E+00 2.69593682E-01 0.00000000E+00 0.00000000E+00 4.30047918E-01 -1.43355391E-02 0.00000000E+00 0.00000000E+00 -1.75135875E-03 0.00000000E+00 1.04783743E-01 1.36501781E+00 0.00000000E+00 0.00000000E+00 1.05431341E-02 2.89161130E-02 -1.17963290E-01 1.30743803E-01 0.00000000E+00 0.00000000E+00 4.01971252E-01 0.00000000E+00 0.00000000E+00 1.93189937E-01 1.05044857E-01 0.00000000E+00 0.00000000E+00 -3.97846434E-03 0.00000000E+00 1.26836060E+00 -9.24350374E-01 0.00000000E+00 0.00000000E+00 -2.74449023E-01 4.91793529E-02 -2.45968724E-01 -4.53921081E-01 0.00000000E+00 0.00000000E+00 -7.09192547E-01 0.00000000E+00 0.00000000E+00 1.52519545E+00 5.62679422E-03 0.00000000E+00 0.00000000E+00 -3.57195522E-03 0.00000000E+00 8.05870909E-01 2.78789631E-01 0.00000000E+00 0.00000000E+00 3.18558232E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -9.56316596E-01 0.00000000E+00 0.00000000E+00 1.01619402E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.25012217E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.65777948E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.01083375E+00 0.00000000E+00 0.00000000E+00 -9.71025024E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -8.34316494E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.68999207E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.99943599E-02 0.00000000E+00 0.00000000E+00 -4.67773197E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.51159544E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.01515401E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.53912183E-02 0.00000000E+00 0.00000000E+00 -4.62760320E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.43766889E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.01927151E+00 0.00000000E+00 1.89465880E-02 -1.66011787E+00 2.46610315E+00 0.00000000E+00 0.00000000E+00 -9.49555165E-03 0.00000000E+00 0.00000000E+00 -7.26428465E-01 -5.84022295E-02 0.00000000E+00 0.00000000E+00 -3.61411794E-03 0.00000000E+00 -5.67622353E-01 -7.70444932E-01 0.00000000E+00 0.00000000E+00 -3.29166323E-01 3.30509300E-02 -4.73887280E-01 -5.66408621E-01 0.00000000E+00 0.00000000E+00 7.38402153E-01 0.00000000E+00 0.00000000E+00 1.46222967E-01 1.52458684E-01 0.00000000E+00 0.00000000E+00 -1.59470428E-02 0.00000000E+00 4.98326792E-01 3.23197248E-01 0.00000000E+00 0.00000000E+00 1.29573428E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.18407467E-03 -1.84229673E-02 -2.23599598E-02 0.00000000E+00 0.00000000E+00 1.41553192E-02 0.00000000E+00 0.00000000E+00 1.51304990E-02 -9.06846856E-03 0.00000000E+00 0.00000000E+00 9.99755261E-01 0.00000000E+00 2.75460829E-02 5.05133244E-03 0.00000000E+00 0.00000000E+00 2.92865833E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.57903583E-02 0.00000000E+00 0.00000000E+00 -2.11579074E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.05094312E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.37599184E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.39772006E-02 0.00000000E+00 0.00000000E+00 -2.07950596E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.05199956E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.30434773E-01 0.00000000E+00 4.32647261E-02 1.63473730E-01 -1.53799467E+00 0.00000000E+00 0.00000000E+00 3.97609358E-01 0.00000000E+00 0.00000000E+00 1.02114172E+00 -1.25624912E+00 0.00000000E+00 0.00000000E+00 -9.26523551E-03 0.00000000E+00 1.56817779E+00 3.15345991E-01 0.00000000E+00 0.00000000E+00 1.08667097E+00 Total SCF Density R N= 190 2.08636355E+00 -1.79667868E-01 4.76827275E-01 -2.49605283E-01 5.22042535E-01 6.44087212E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 8.56108853E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.64530162E-01 -3.81757345E-02 6.85271184E-02 2.75976323E-01 0.00000000E+00 0.00000000E+00 5.80335304E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.31086792E-01 0.00000000E+00 0.00000000E+00 4.65445305E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.09665737E-01 0.00000000E+00 0.00000000E+00 2.06429801E-01 -3.91713420E-02 8.49249014E-02 1.95733826E-01 0.00000000E+00 0.00000000E+00 3.03024229E-01 0.00000000E+00 0.00000000E+00 1.63535925E-01 1.09708754E-03 -7.24485872E-04 -8.80849660E-03 0.00000000E+00 0.00000000E+00 -2.33996970E-02 0.00000000E+00 0.00000000E+00 -1.18889438E-02 1.04716147E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.08445392E-02 0.00000000E+00 0.00000000E+00 -1.53570470E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.07841422E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.16276739E-02 0.00000000E+00 0.00000000E+00 -7.75125601E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.91052791E-04 1.28588949E-03 -2.48643685E-03 -2.55336254E-03 0.00000000E+00 0.00000000E+00 -8.58525060E-04 0.00000000E+00 0.00000000E+00 -4.90624199E-04 1.95662316E-04 0.00000000E+00 0.00000000E+00 3.23545072E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 9.70479774E-36 -3.85515895E-02 8.95825365E-02 -6.26355742E-02 0.00000000E+00 0.00000000E+00 -4.44596050E-01 0.00000000E+00 0.00000000E+00 -2.17103849E-01 1.87459858E-02 0.00000000E+00 0.00000000E+00 3.10473293E-04 0.00000000E+00 3.84922470E-01 6.47442498E-03 -7.25943949E-03 -3.86661019E-02 0.00000000E+00 0.00000000E+00 -8.80489952E-02 0.00000000E+00 0.00000000E+00 -4.56269099E-02 3.61258593E-03 0.00000000E+00 0.00000000E+00 2.05648930E-04 0.00000000E+00 6.87518329E-02 1.34991802E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.46595650E-02 0.00000000E+00 0.00000000E+00 3.29548586E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.08612929E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.33454106E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.93005668E-02 0.00000000E+00 0.00000000E+00 1.28661705E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.83113294E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 8.01911069E-04 -1.57077447E-02 3.06100185E-02 1.71950439E-02 0.00000000E+00 0.00000000E+00 -4.24450130E-02 0.00000000E+00 0.00000000E+00 -1.83904911E-02 1.89572217E-03 0.00000000E+00 0.00000000E+00 -6.45863594E-05 0.00000000E+00 4.34273401E-02 6.69245382E-03 0.00000000E+00 0.00000000E+00 5.83460205E-03 Spin SCF Density R N= 190 8.82471375E-04 -4.88570243E-03 2.20049252E-02 -7.65955831E-04 8.92666673E-03 -1.21660003E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.61978890E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.64530162E-01 1.83612102E-03 -1.83564235E-03 -8.37926972E-03 0.00000000E+00 0.00000000E+00 1.86978484E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.24532073E-03 0.00000000E+00 0.00000000E+00 -1.21167021E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.09665737E-01 0.00000000E+00 0.00000000E+00 2.06429801E-01 4.11547416E-03 -6.59637854E-03 -1.34009846E-02 0.00000000E+00 0.00000000E+00 4.45263428E-03 0.00000000E+00 0.00000000E+00 -1.75453411E-03 2.48172002E-03 -6.52406891E-03 -7.15195220E-03 0.00000000E+00 0.00000000E+00 -2.28589222E-03 0.00000000E+00 0.00000000E+00 -1.68905850E-03 9.34774668E-05 0.00000000E+00 0.00000000E+00 0.00000000E+00 -9.16519832E-04 0.00000000E+00 0.00000000E+00 -3.30389226E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.50223083E-05 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.16276739E-02 0.00000000E+00 0.00000000E+00 -7.75125601E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.91052791E-04 4.83004971E-03 -1.22374671E-02 -1.35918291E-02 0.00000000E+00 0.00000000E+00 -2.48108844E-03 0.00000000E+00 0.00000000E+00 -2.51151537E-03 7.58483810E-05 0.00000000E+00 0.00000000E+00 1.14446135E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.43283420E-36 3.71610395E-03 -7.64532930E-03 -1.27440208E-03 0.00000000E+00 0.00000000E+00 9.45072377E-04 0.00000000E+00 0.00000000E+00 1.16915364E-03 -8.98621641E-04 0.00000000E+00 0.00000000E+00 -1.67703849E-03 0.00000000E+00 -2.11608152E-02 1.56861290E-03 -3.48506989E-03 -5.08031786E-04 0.00000000E+00 0.00000000E+00 3.53985277E-03 0.00000000E+00 0.00000000E+00 2.12920566E-03 2.34543458E-05 0.00000000E+00 0.00000000E+00 3.05278650E-04 0.00000000E+00 -6.53663717E-03 -1.57043017E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.19047118E-03 0.00000000E+00 0.00000000E+00 -1.61821107E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.72460297E-06 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.68374017E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.93005668E-02 0.00000000E+00 0.00000000E+00 1.28661705E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.83113294E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 8.01911069E-04 3.77986582E-04 -3.37825960E-04 -9.65337348E-04 0.00000000E+00 0.00000000E+00 -1.88801041E-03 0.00000000E+00 0.00000000E+00 -1.20523886E-03 -3.10275488E-04 0.00000000E+00 0.00000000E+00 -7.18157963E-04 0.00000000E+00 -1.15036745E-03 -5.39960921E-04 0.00000000E+00 0.00000000E+00 -1.82657544E-05 Cartesian Gradient R N= 6 0.00000000E+00 0.00000000E+00 -2.44213525E-04 0.00000000E+00 0.00000000E+00 2.44213525E-04 Cartesian Force Constants R N= 21 -1.14110886E-04 -1.36001427E-12 -1.35529052E-04 3.59383378E-12 -2.09921062E-12 5.23929862E-01 1.14110887E-04 1.36001427E-12 -3.59383377E-12 -1.14110887E-04 1.36001429E-12 1.35529055E-04 2.09921063E-12 -1.36001428E-12 -1.35529055E-04 -3.59383378E-12 2.09921063E-12 -5.23929862E-01 3.59383377E-12 -2.09921063E-12 5.23929862E-01 Dipole Moment R N= 3 0.00000000E+00 0.00000000E+00 -6.81232469E-01 Dipole Derivatives R N= 18 -3.71815240E-01 -2.63044032E-12 -5.11959206E-11 -6.80533454E-12 -3.71752035E-01 -1.15801058E-11 -3.35361007E-12 1.96861571E-11 -1.13679845E-01 3.71815240E-01 2.63044032E-12 5.11959206E-11 6.80533454E-12 3.71752035E-01 1.15801058E-11 3.35361007E-12 -1.96861571E-11 1.13679845E-01 Polarizability R N= 6 2.32060326E+00 8.29545148E-12 2.67675131E+00 -7.39122589E-11 4.34378885E-11 5.69551614E+00 Anisotropic Hyperfine tensors R N= 12 -1.85183177E+00 0.00000000E+00 3.66160816E+00 0.00000000E+00 0.00000000E+00 -1.80977639E+00 -1.33820982E-01 0.00000000E+00 -3.92029442E-02 0.00000000E+00 0.00000000E+00 1.73023926E-01 Isotropic Hyperfine splittings R N= 2 1.74793130E-01 -1.43053635E-02 QEq coupling tensors R N= 12 2.69089050E+00 0.00000000E+00 -2.18598206E+00 0.00000000E+00 0.00000000E+00 -5.04908439E-01 2.75223243E-01 0.00000000E+00 1.78251798E-01 0.00000000E+00 0.00000000E+00 -4.53475040E-01 Mulliken Charges R N= 2 -1.74703256E-01 1.74703256E-01 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 -7.57035441E+01 0.00000000E+00 Opt point 1 Geometries R N= 6 0.00000000E+00 0.00000000E+00 2.03580406E-01 0.00000000E+00 0.00000000E+00 -1.62864325E+00 Opt point 1 Gradient at each geome R N= 6 0.00000000E+00 0.00000000E+00 -2.44213525E-04 0.00000000E+00 0.00000000E+00 2.44213525E-04 Optimization Number of geometries I N= 1 1