Cu1COTD SP UTD-B3LYP-FC LANL2DZ Number of atoms I 3 Charge I 0 Multiplicity I 2 Number of electrons I 33 Number of alpha electrons I 17 Number of beta electrons I 16 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 2.287938632736366E+00 SCF Energy R -3.094198623078998E+02 CIS Energy R -3.084333303921857E+02 Total Energy R -3.084333303921857E+02 Post-SCF wavefunction norm R 1.000000000000000E+00 S**2 R 7.546188695729175E-01 S**2 after annihilation R 7.500056852977400E-01 RMS Density R 2.589034763108732E-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 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= 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 -1.92510243E+01 -1.03342857E+01 -4.32361567E+00 -2.83602456E+00 -2.82889858E+00 -2.82724271E+00 -1.16376244E+00 -5.75479397E-01 -4.79751233E-01 -4.63967064E-01 -4.42583582E-01 -3.07277945E-01 -3.07013789E-01 -3.00814018E-01 -3.00733534E-01 -2.92022599E-01 -1.76270531E-01 -7.99552179E-02 -7.85792663E-02 -1.06968975E-02 2.89093765E-03 2.57248592E-02 7.96277734E-02 8.90149845E-02 1.05291751E-01 1.81167474E-01 2.95637652E-01 3.18265822E-01 4.82501721E-01 6.24517491E-01 6.52377549E-01 6.85550066E-01 7.10271295E-01 7.78914282E-01 7.80391854E-01 8.74501493E-01 8.86564965E-01 1.02125795E+00 1.64828292E+00 2.53199863E+00 Beta Orbital Energies R N= 40 -1.92478668E+01 -1.03301021E+01 -4.32275249E+00 -2.83633649E+00 -2.82824134E+00 -2.82644956E+00 -1.15720303E+00 -5.66719018E-01 -4.65773500E-01 -4.60498985E-01 -4.25567270E-01 -3.04808571E-01 -3.03831829E-01 -2.98503089E-01 -2.98446879E-01 -2.87584165E-01 -1.03644615E-01 -7.27554735E-02 -5.35941282E-02 1.63759636E-03 9.90634230E-03 3.03175093E-02 8.76630439E-02 1.00233302E-01 1.17987876E-01 1.89054066E-01 3.06107397E-01 3.21280743E-01 4.93234036E-01 6.28633223E-01 6.56791352E-01 6.88542567E-01 7.20401554E-01 7.92721774E-01 7.94187540E-01 8.86112267E-01 8.99688230E-01 1.03456335E+00 1.65296913E+00 2.54142134E+00 Alpha MO coefficients R N= 1600 1.91728674E-04 2.56511878E-04 -1.05050579E-04 -8.02412254E-06 1.11525167E-05 -4.58271322E-06 -1.06956853E-04 9.18704061E-05 1.80670024E-04 -8.91042128E-05 1.32548956E-04 -8.79492832E-05 -8.23312996E-06 1.12753892E-05 -1.32873303E-05 -4.86359025E-06 -9.78902030E-06 5.60565086E-05 -8.65410716E-05 1.09378978E-04 4.22855173E-05 9.29298222E-05 8.83751570E-05 -5.90979217E-05 2.35868277E-03 -6.42835952E-05 9.15023569E-05 -4.58904460E-05 9.59672907E-04 -1.25219313E-03 2.00538889E-04 9.98807964E-01 6.74012353E-03 -4.93388557E-03 -1.08239634E-03 1.40938738E-03 -2.13762021E-04 1.00719627E-03 -1.30611411E-03 1.76101303E-04 1.01970659E-03 1.60760163E-03 9.03436029E-04 4.88548130E-05 -8.54768645E-05 1.02719909E-04 7.98244040E-04 -1.35429928E-03 1.49819801E-03 -7.48313627E-05 1.36210176E-04 -1.79839144E-04 -2.14632533E-05 1.34398187E-05 -1.27716509E-05 -7.11248311E-06 -1.89624242E-05 1.80600645E-04 1.09026144E-04 -2.29557681E-04 -5.16769751E-05 -6.32087121E-05 9.97668684E-01 1.41738993E-02 -5.83446989E-03 2.08248121E-03 -2.64756965E-03 1.38536932E-04 2.06724137E-04 -6.21021537E-04 1.53871403E-03 -2.06229547E-04 4.28099321E-04 -2.30167920E-03 2.57385182E-04 -3.53037961E-04 1.27008484E-04 1.21934275E-03 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-3.74104236E-01 1.21725690E-02 -2.43042895E-02 3.83927208E-02 1.80999789E-01 2.08724348E-01 -3.84050354E-01 -1.04942713E-01 -1.75449729E-01 -4.08208599E-01 -4.66863142E-01 8.59303024E-01 2.33721228E-01 3.87924341E-01 -4.28001663E-02 2.89834494E-01 2.36005814E-01 -2.69048191E-01 4.32399587E-01 -4.02525659E-01 2.34849916E-02 -1.02116577E-01 3.09054946E-01 -1.75545077E-03 -4.04679453E-02 1.58082995E-01 -1.07495321E-01 9.31888348E-02 1.77899049E-01 2.14819029E-02 4.96615020E-02 -3.26160389E-01 3.27892884E-01 6.54142909E-01 -3.73274347E-02 1.03541875E-02 -1.66945297E-02 1.57198710E-02 3.65338617E-01 -5.31396182E-01 3.09206742E-01 -3.02252956E-02 5.82595638E-02 -8.64421687E-02 4.09457847E-02 -4.95671252E-02 5.76109996E-02 2.23884264E-02 4.78277575E-02 -1.21643409E-01 1.89685910E-01 -2.39085002E-01 -9.15234380E-02 -1.98971184E-01 -1.59855940E-02 9.83801642E-02 -2.78621080E+00 -2.69903622E-01 3.45879542E-01 -2.96098040E-02 -5.29896714E-01 5.43536556E-01 5.18804186E-01 8.40614847E-02 -1.94264708E+00 3.68767515E+00 -3.70042415E-02 3.74297981E-02 3.84734074E-02 -5.68033661E-01 7.98428834E-01 -3.62440869E-01 1.72209725E+00 3.03893508E+00 -5.32006274E-01 3.36205698E-02 -5.60520271E-02 5.88934133E-02 7.12586299E-01 -1.29324388E+00 1.69619177E+00 -2.51209273E-01 4.43722832E-01 -5.46080177E-01 -5.06552255E-02 -4.23415473E-02 7.99834634E-02 1.80507316E-02 2.04480297E-02 2.27477261E-01 2.25512645E-01 -4.15857707E-01 -1.01961484E-01 -1.39441197E-01 2.70299184E-02 9.59294750E-01 -2.41987753E+00 -1.03638618E-02 2.32112556E-02 -4.34084202E-02 1.12716972E+00 -1.91706789E+00 2.13562193E+00 -1.21624636E-02 6.55364958E-01 -1.51848511E+00 1.21119983E-02 -6.12096959E-02 1.95830293E-01 1.11958937E-01 5.27232834E-02 -8.22959289E-01 Total SCF Density R N= 820 2.00870450E+00 2.34680717E-02 3.37298301E-01 4.46807648E-03 1.95463376E-01 1.40721968E-01 -2.32386762E-03 -1.40230678E-02 -7.01982010E-04 1.99212044E+00 3.54672151E-03 2.07138742E-02 -1.35461887E-03 -1.37865670E-03 1.99405152E+00 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3.43610460E-04 1.09224274E-03 1.60629727E-01 5.32648545E-04 8.13651782E-03 9.98224907E-03 1.76210735E-04 -5.51325713E-04 1.16228666E-04 1.78223094E-03 -1.76832251E-03 3.77412025E-03 -1.63707222E-03 -4.01637136E-03 5.67030140E-04 -2.02683020E-03 -1.80383290E-03 -6.86798248E-03 4.96754859E-01 -1.06467511E-03 -1.91076727E-05 3.82555125E-04 -9.95260734E-04 1.63790489E-01 4.69242831E-04 1.24686821E-02 1.72402681E-02 6.68596431E-04 -8.24571480E-04 8.56430557E-04 1.63026193E-03 -3.46716565E-03 3.35200817E-03 3.84507393E-03 -2.64760070E-03 1.02285594E-03 -2.18153505E-03 7.62814881E-03 -6.14254016E-03 -1.16164625E-03 4.95306904E-01 7.12276573E-05 1.21741611E-03 -1.32129604E-03 -4.43633135E-04 1.63067651E-01 1.02046381E-02 -3.57142620E-02 2.16609379E-02 6.47068560E-03 -1.22795654E-02 1.76852875E-02 -9.59759329E-03 1.84684121E-02 -2.73165799E-02 1.82740705E-03 -2.70222260E-03 1.73483905E-03 1.76127509E-03 -2.89399665E-03 3.91063538E-03 1.63322373E-03 3.93287631E-03 -1.10433564E-03 -3.78698851E-03 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