Cu1COTDp2 SP UTD-B3LYP-FC LANL2DZ Number of atoms I 3 Charge I 2 Multiplicity I 2 Number of electrons I 31 Number of alpha electrons I 16 Number of beta electrons I 15 Number of basis functions I 40 Number of independant functions I 40 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 22 0 0 0 110 1 218 -501 Num ILSW I 100 ILSW I N= 100 1 0 0 0 2 0 0 0 0 0 402 200000 0 0 -1 0 0 0 0 800000 0 0 0 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 18 Highest angular momentum I 2 Largest degree of contraction I 7 Number of primitive shells I 48 Pure/Cartesian d shells I 0 Pure/Cartesian f shells I 0 Virial Ratio R 2.289531311976801E+00 SCF Energy R -3.084699676105729E+02 CIS Energy R -3.073047267997813E+02 Total Energy R -3.073047267997813E+02 Post-SCF wavefunction norm R 1.000000000000000E+00 S**2 R 7.547594361034644E-01 S**2 after annihilation R 7.500115933039412E-01 RMS Density R 3.121358977474505E-09 Atomic numbers I N= 3 29 6 8 Nuclear charges R N= 3 1.90000000E+01 6.00000000E+00 8.00000000E+00 Current cartesian coordinates R N= 9 -4.15618996E+00 2.18640369E+00 -1.73883339E+00 -2.88831789E+00 -3.45366348E-02 9.38256584E-01 -1.53788558E+00 -1.79495448E+00 1.21348386E+00 Atom Types C N= 3 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 63 12 16 Real atomic weights R N= 3 6.29295992E+01 1.20000000E+01 1.59949146E+01 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 3 0 0 Nuclear ZEff R N= 3 -1.76900000E+01 -3.60000000E+00 -5.60000000E+00 Nuclear QMom R N= 3 -2.20000000E+01 0.00000000E+00 0.00000000E+00 Nuclear GFac R N= 3 2.22330000E+00 0.00000000E+00 0.00000000E+00 MicOpt I N= 3 -1 -1 -1 Constraint Structure R N= 9 -4.15618996E+00 2.18640369E+00 -1.73883339E+00 -2.88831789E+00 -3.45366348E-02 9.38256584E-01 -1.53788558E+00 -1.79495448E+00 1.21348386E+00 ONIOM Charges I N= 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ONIOM Multiplicities I N= 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Layers I N= 3 1 1 1 Atom Modifiers I N= 3 0 0 0 Atom Modified Types C N= 3 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 1 2 1 IBond I N= 6 2 0 1 3 2 0 RBond R N= 6 1.00000000E+00 0.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 0.00000000E+00 Shell types I N= 18 0 0 0 1 1 1 -2 -2 0 0 0 1 1 0 0 0 1 1 Number of primitives per shell I N= 18 3 4 1 3 1 1 4 1 7 2 1 4 1 7 2 1 4 1 Shell to atom map I N= 18 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 Primitive exponents R N= 48 8.17600000E+00 2.56800000E+00 9.58700000E-01 8.17600000E+00 2.56800000E+00 9.58700000E-01 1.15300000E-01 3.96000000E-02 2.56300000E+01 3.16600000E+00 1.02300000E+00 8.60000000E-02 2.40000000E-02 4.13400000E+01 1.14200000E+01 3.83900000E+00 1.23000000E+00 3.10200000E-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 7.81700000E+03 1.17600000E+03 2.73200000E+02 8.11700000E+01 2.71800000E+01 9.53200000E+00 3.41400000E+00 9.53200000E+00 9.39800000E-01 2.84600000E-01 3.51800000E+01 7.90400000E+00 2.30500000E+00 7.17100000E-01 2.13700000E-01 Contraction coefficients R N= 48 -4.21025989E-01 7.38592381E-01 5.52569186E-01 1.78766454E-01 -3.59227208E-01 -4.70482380E-01 1.08074072E+00 1.00000000E+00 -4.89173002E-02 6.27285402E-01 4.71618802E-01 1.00000000E+00 1.00000000E+00 4.65424016E-02 2.22782408E-01 4.53905916E-01 5.31476918E-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 1.17600033E-03 8.96800252E-03 4.28680121E-02 1.43930040E-01 3.55630100E-01 4.61248130E-01 1.40206039E-01 -1.54153074E-01 1.05691451E+00 1.00000000E+00 1.95800005E-02 1.24200003E-01 3.94714010E-01 6.27376016E-01 1.00000000E+00 Coordinates of each shell R N= 54 -4.15618996E+00 2.18640369E+00 -1.73883339E+00 -4.15618996E+00 2.18640369E+00 -1.73883339E+00 -4.15618996E+00 2.18640369E+00 -1.73883339E+00 -4.15618996E+00 2.18640369E+00 -1.73883339E+00 -4.15618996E+00 2.18640369E+00 -1.73883339E+00 -4.15618996E+00 2.18640369E+00 -1.73883339E+00 -4.15618996E+00 2.18640369E+00 -1.73883339E+00 -4.15618996E+00 2.18640369E+00 -1.73883339E+00 -2.88831789E+00 -3.45366348E-02 9.38256584E-01 -2.88831789E+00 -3.45366348E-02 9.38256584E-01 -2.88831789E+00 -3.45366348E-02 9.38256584E-01 -2.88831789E+00 -3.45366348E-02 9.38256584E-01 -2.88831789E+00 -3.45366348E-02 9.38256584E-01 -1.53788558E+00 -1.79495448E+00 1.21348386E+00 -1.53788558E+00 -1.79495448E+00 1.21348386E+00 -1.53788558E+00 -1.79495448E+00 1.21348386E+00 -1.53788558E+00 -1.79495448E+00 1.21348386E+00 -1.53788558E+00 -1.79495448E+00 1.21348386E+00 Alpha Orbital Energies R N= 40 -1.98031269E+01 -1.08919580E+01 -5.09866863E+00 -3.64976303E+00 -3.58205252E+00 -3.58072951E+00 -1.68154317E+00 -1.14243082E+00 -1.06623814E+00 -1.06163933E+00 -1.05771327E+00 -1.03143924E+00 -1.03143134E+00 -9.80470228E-01 -9.62646629E-01 -9.50525818E-01 -6.37523521E-01 -5.89012503E-01 -5.62894956E-01 -4.33056065E-01 -4.15719746E-01 -3.40484270E-01 -2.63952378E-01 -2.03131427E-01 -2.01981012E-01 -1.91711029E-01 -1.41213684E-01 -1.10817918E-01 1.44287228E-02 1.76265340E-01 1.79518146E-01 1.89572794E-01 1.98794495E-01 2.00561087E-01 2.51941878E-01 3.20927183E-01 3.45624621E-01 4.27300891E-01 1.18454819E+00 2.11441822E+00 Beta Orbital Energies R N= 40 -1.98037254E+01 -1.08866286E+01 -5.05262628E+00 -3.56193842E+00 -3.55299618E+00 -3.55278866E+00 -1.68036823E+00 -1.09071731E+00 -1.04651001E+00 -1.04587455E+00 -1.00674967E+00 -1.00671490E+00 -9.95379479E-01 -9.61671714E-01 -9.49429339E-01 -8.22245536E-01 -6.27628204E-01 -5.81095539E-01 -5.56242562E-01 -4.29039339E-01 -4.11882947E-01 -3.31778636E-01 -2.61567618E-01 -2.02066170E-01 -2.00947273E-01 -1.89207311E-01 -1.36226674E-01 -1.07088213E-01 2.67316177E-02 1.82555680E-01 1.85835977E-01 1.92952980E-01 2.03250567E-01 2.04939003E-01 2.56648006E-01 3.24165858E-01 3.46196651E-01 4.58310137E-01 1.18544169E+00 2.11868213E+00 Alpha MO coefficients R N= 1600 1.66716616E-04 2.20348762E-04 -1.07924567E-04 -9.28564216E-06 1.30385474E-05 -5.86786517E-06 -9.90577913E-05 9.03163949E-05 1.45059484E-04 -9.12871864E-05 1.33909288E-04 -8.20707600E-05 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5.39111111E-01 7.97666026E-02 -1.93333732E+00 3.71311363E+00 -3.45953397E-02 3.34852223E-02 4.23851676E-02 -5.76711834E-01 8.11844807E-01 -3.73151431E-01 1.72354493E+00 3.02721722E+00 -5.40958875E-01 3.21727308E-02 -5.35763647E-02 5.60897146E-02 7.21594495E-01 -1.30942659E+00 1.71696727E+00 -2.62280591E-01 4.63242705E-01 -5.70004877E-01 -4.79825879E-02 -4.01060454E-02 7.58547162E-02 1.71835290E-02 1.96941083E-02 2.19064306E-01 2.17865582E-01 -4.01666948E-01 -9.86753546E-02 -1.35503115E-01 2.81568510E-02 9.35082965E-01 -2.36104715E+00 -8.44435814E-03 2.24066365E-02 -5.02389544E-02 1.13812096E+00 -1.93532929E+00 2.15480248E+00 -1.11030614E-02 6.61287500E-01 -1.55541100E+00 9.26990108E-03 -5.71252475E-02 1.93632981E-01 1.22679788E-01 4.00472262E-02 -8.26298815E-01 Total SCF Density R N= 820 2.00205882E+00 6.74218910E-03 9.12360521E-02 -1.94072186E-03 -1.55002353E-02 5.50790220E-03 -1.76007222E-03 -1.22496615E-02 1.84511812E-03 1.99458451E+00 3.00168116E-03 2.17801783E-02 -3.42238151E-03 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