Cu1CONBOm5 FOpt RB3LYP LANL2DZ Number of atoms I 3 Charge I -5 Multiplicity I 1 Number of electrons I 38 Number of alpha electrons I 19 Number of beta electrons I 19 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 19 19 0 0 0 110 2 18 -501 Num ILSW I 100 ILSW I N= 100 0 0 0 0 2 0 0 0 0 0 402 200000 0 0 -1 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 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 2.281313108712406E+00 SCF Energy R -3.081633260797930E+02 Total Energy R -3.081633260797930E+02 RMS Force R 7.039941087191704E-05 RMS Density R 3.144543939196260E-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 -1.90618866E-01 2.73428043E-34 -4.32713749E-02 3.78056600E-01 -1.14908188E-34 3.65651268E+00 1.59535207E+00 -1.58519855E-34 5.60817870E+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 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.87223782E+00 1.78278980E+00 0.00000000E+00 5.34918219E+00 ONIOM Charges I N= 16 -5 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 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 -1.90618866E-01 2.73428043E-34 -4.32713749E-02 -1.90618866E-01 2.73428043E-34 -4.32713749E-02 -1.90618866E-01 2.73428043E-34 -4.32713749E-02 -1.90618866E-01 2.73428043E-34 -4.32713749E-02 -1.90618866E-01 2.73428043E-34 -4.32713749E-02 -1.90618866E-01 2.73428043E-34 -4.32713749E-02 -1.90618866E-01 2.73428043E-34 -4.32713749E-02 -1.90618866E-01 2.73428043E-34 -4.32713749E-02 3.78056600E-01 -1.14908188E-34 3.65651268E+00 3.78056600E-01 -1.14908188E-34 3.65651268E+00 3.78056600E-01 -1.14908188E-34 3.65651268E+00 3.78056600E-01 -1.14908188E-34 3.65651268E+00 3.78056600E-01 -1.14908188E-34 3.65651268E+00 1.59535207E+00 -1.58519855E-34 5.60817870E+00 1.59535207E+00 -1.58519855E-34 5.60817870E+00 1.59535207E+00 -1.58519855E-34 5.60817870E+00 1.59535207E+00 -1.58519855E-34 5.60817870E+00 1.59535207E+00 -1.58519855E-34 5.60817870E+00 Alpha Orbital Energies R N= 40 -1.83427862E+01 -9.58395799E+00 -3.62748796E+00 -2.15349196E+00 -2.15024958E+00 -2.14982987E+00 -4.44770367E-01 -1.08021252E-01 1.65821397E-01 1.70967587E-01 2.08584449E-01 3.77726208E-01 3.77729275E-01 3.80006381E-01 4.03332451E-01 4.11278650E-01 4.91613167E-01 5.03608141E-01 5.07909261E-01 5.68943189E-01 5.99110733E-01 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 Alpha MO coefficients R N= 1600 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2.45819959E-01 1.83696306E-02 2.85984132E-01 4.33938603E-01 -1.59959628E-03 -1.14594272E-02 -7.94320963E-03 1.99188497E+00 7.84119965E-17 -1.35338017E-16 -4.12599592E-16 -1.13577460E-16 1.99166778E+00 -4.73445891E-03 -3.24236423E-02 4.50541083E-03 7.70990517E-04 4.54724490E-17 1.99974758E+00 5.30391851E-03 4.48938410E-02 1.01490946E-01 3.63607216E-02 1.39427020E-15 8.79155609E-04 1.18089753E-01 -3.18053697E-16 6.76550336E-17 -3.31636041E-16 -3.61872576E-17 3.92302559E-02 -2.28581947E-16 -8.88927701E-16 8.55532431E-02 1.04789402E-02 2.12184594E-01 2.91988180E-01 -9.35309335E-03 -1.26120703E-16 1.66868004E-02 6.60501876E-02 -4.86140364E-16 2.07581511E-01 -1.54238500E-02 -4.12261243E-02 -2.46549188E-01 -2.97059785E-02 -1.11586640E-15 -1.43813551E-02 -5.18331571E-01 4.31473574E-15 -1.43510390E-01 2.42440925E+00 -6.11750800E-17 8.50006538E-16 1.46191535E-15 5.76245527E-17 -3.64978936E-02 -2.48795875E-16 1.22885593E-16 -4.38439847E-01 2.20683160E-15 -3.05069608E-16 2.26225598E+00 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-1.92287771E-01 3.91534853E-01 4.64477088E-01 6.69505958E-03 2.16767587E-02 8.56225236E-02 -7.75381385E-03 6.31277782E-16 2.32513994E-02 -2.77293176E-02 -3.29978936E-17 5.50538613E-02 2.27713747E-01 2.22643952E-16 -3.27668849E-01 3.08553187E-02 1.18790408E-01 9.18170131E-16 1.42870047E-02 -1.33418485E-15 1.81624371E-02 4.20410395E-02 1.97449429E-16 5.54674381E-03 -3.27928065E-16 2.78273699E-02 -4.22274311E-02 -2.11570061E-01 4.49596173E-01 -3.94097299E-16 -5.68509251E-16 -8.98069626E-16 -4.13176829E-17 -8.30964429E-03 -8.58164628E-16 4.17899767E-16 -6.89837574E-02 -4.92202412E-16 -9.63866108E-16 3.57420500E-01 2.14500467E-15 -3.25261593E-16 1.42820483E-15 1.43544264E-01 3.16013386E-15 1.91949982E-02 -1.52191128E-16 4.67876983E-16 4.62157745E-02 9.69077512E-16 6.76007173E-03 6.83476748E-17 -4.22335614E-16 -4.75613469E-16 -4.40919076E-16 3.38409417E-01 9.00558286E-03 -1.80133103E-01 -8.42946899E-02 9.45147444E-03 3.96974440E-16 4.31581940E-02 1.89702242E-02 -3.60210516E-16 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3.25313222E-02 -1.34530253E-02 -2.53038153E-17 -1.57244112E-03 -6.10706551E-17 2.71546200E-02 -9.89894140E-02 -9.24821571E-02 3.86325538E-02 7.09985733E-16 3.57138371E-02 3.09640385E-02 -1.56250083E-16 4.34244271E-02 -2.44218984E-01 5.15177287E-01 5.01085050E-01 -1.37263375E-02 -2.31619646E-02 -7.36564706E-02 -3.74499268E-03 -4.80867547E-16 -2.49267279E-02 2.78658829E-02 -7.82620594E-16 -5.76882489E-02 -2.25884167E-01 8.73754197E-16 2.69957372E-01 -3.86705591E-02 -8.91438205E-02 -3.97315027E-16 -1.35002272E-02 7.85799303E-16 -3.58800279E-02 -4.12627872E-02 -3.32531217E-16 -5.01628348E-03 3.10863511E-16 5.26200305E-02 -1.35509036E-01 7.21133286E-02 1.00056614E-01 2.31688269E-16 -4.02570794E-01 3.58325430E-02 -1.48517433E-16 -2.83308531E-02 -1.58064702E-02 2.80201747E-02 1.19858984E-01 8.61895418E-01 -2.10672358E-17 3.00669328E-16 3.05328631E-16 -3.78552360E-16 -4.41920404E-03 -3.46495267E-16 7.38297417E-16 6.32215105E-02 -3.00373452E-16 -1.09050876E-15 -3.38054332E-01 -1.39296819E-15 9.96184166E-16 -1.34855362E-15 -1.19485557E-01 -1.88946190E-15 -1.93259400E-02 4.13580668E-16 -3.62040439E-16 -4.58737297E-02 -5.96210340E-16 -6.44400588E-03 2.58532321E-16 -2.09953257E-16 5.54744676E-16 6.07712652E-17 3.86353730E-01 -5.83872042E-17 1.92104802E-16 5.94891341E-02 3.20073181E-16 2.25584388E-16 2.08713903E-16 -2.10008040E-17 7.24804939E-17 8.56833764E-01 1.13999786E-02 1.01116900E-01 1.09764290E-01 1.76548568E-03 1.88028864E-15 -1.63442987E-02 -3.22915990E-02 8.49907141E-16 6.57616556E-02 1.36477867E-01 -8.66004436E-16 -6.11135864E-02 2.29480941E-04 7.57656797E-02 3.26771964E-16 1.21420444E-02 -6.12619552E-16 -7.99014446E-03 2.32006048E-02 5.96679959E-16 3.26148955E-03 -1.54369197E-16 8.76111400E-02 -2.21220806E-01 3.50493392E-02 -3.99662498E-01 4.22932145E-16 -2.97365878E-01 2.57640603E-02 -8.64296330E-16 1.01505357E-01 -2.71830444E-02 4.76954966E-02 1.92158241E-01 -3.85228566E-02 6.27550667E-18 8.24207946E-01 -7.44005009E-03 -2.18614257E-02 -3.56953530E-02 4.55640263E-04 2.31902027E-15 -1.14167287E-02 3.61793556E-02 -3.92301224E-16 -2.90141961E-02 -2.14820432E-01 -1.24301652E-16 1.28590587E-01 -2.63369088E-02 -7.78399378E-02 -3.76942582E-16 -8.67822595E-03 8.10791987E-16 -1.60443222E-02 -3.07640819E-02 -3.20859537E-16 -3.14641576E-03 2.75758562E-16 1.12572496E-02 -2.74874789E-02 3.23852653E-02 5.47850518E-02 6.53161808E-17 -1.16836948E-01 3.09336157E-03 -6.70996196E-18 -1.11760258E-02 -2.26931021E-02 5.29610175E-02 7.14561383E-02 3.66105381E-01 2.83139586E-16 -8.80927455E-02 1.72050301E-01 2.39525943E-16 -2.83567136E-16 -7.09129523E-16 6.06125720E-16 2.94685753E-04 7.07311726E-16 -7.51314633E-17 4.95233492E-02 -8.24998034E-16 8.90541713E-16 -2.62616480E-01 1.41751378E-15 -7.29499055E-16 -1.05193718E-15 -1.04028159E-01 -9.53850355E-16 -1.22572264E-02 -2.43846565E-16 -3.22421178E-16 -3.76898207E-02 -2.93869659E-16 -4.19996318E-03 -5.08109236E-16 2.12606409E-16 1.12718284E-15 -5.96815831E-16 1.48350739E-01 -2.28411202E-17 -1.60856623E-16 1.44675442E-02 -1.67226978E-16 -6.50452474E-16 -1.79854987E-16 -3.80838879E-16 -1.13159145E-17 4.05164745E-01 1.87831158E-16 1.13693775E-16 1.98806111E-01 6.87313743E-03 5.39978717E-02 6.43152942E-02 2.36966871E-03 -8.55087099E-16 2.55680747E-03 -1.54104007E-02 6.11771300E-16 4.29736008E-02 8.77613763E-02 -1.61453917E-15 -8.19343624E-02 -6.86487022E-03 5.94179902E-02 2.32412001E-16 5.90215593E-03 -2.07662302E-16 -3.64905382E-04 2.03957866E-02 2.67756144E-16 1.80127517E-03 -5.47466681E-17 1.87626781E-02 -4.76063163E-02 7.98201847E-03 -1.17197444E-01 -8.07489428E-17 -6.82189225E-02 1.59829136E-02 -3.39873522E-16 3.99170850E-02 -4.05596159E-02 9.31274128E-02 1.21873741E-01 -8.02943365E-02 1.77315418E-16 2.89129766E-01 -5.54826435E-02 1.61204671E-16 1.19873813E-01 Cartesian Gradient R N= 9 1.20771692E-04 1.89420721E-16 -5.46096095E-05 -3.51374987E-05 -3.00801393E-16 -6.48302019E-05 -8.56341931E-05 1.11380672E-16 1.19439811E-04 Dipole Moment R N= 3 1.39082910E+00 -1.74410303E-15 1.57091561E+00 QEq coupling tensors R N= 18 1.37745916E-01 -1.01700617E-14 8.84906154E-02 -1.43575165E-01 9.88955317E-16 -2.26236532E-01 1.10195670E-02 1.51254916E-17 -3.27542479E-01 2.86267564E-01 6.62626545E-17 3.16522912E-01 1.28097844E-01 -1.05194463E-16 1.09199294E-01 -3.84809656E-01 -1.23429328E-16 -2.37297139E-01 Mulliken Charges R N= 3 -4.81822722E+00 1.13017844E-01 -2.94790623E-01 NPA Charges R N= 3 -4.61305261E+00 2.23046512E-01 -6.09993905E-01 Optimization MaxStp I 100 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= 14 6.01347002-154 6.01347002-154 -3.08160572E+02 0.00000000E+00 -3.08162565E+02 0.00000000E+00 -3.08163288E+02 0.00000000E+00 -3.08163324E+02 0.00000000E+00 -3.08163326E+02 0.00000000E+00 -3.08163326E+02 0.00000000E+00 Opt point 1 Geometries R N= 63 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 -3.76301917E-02 0.00000000E+00 -2.96626588E-02 6.32252367E-02 0.00000000E+00 3.84145301E+00 1.75719476E+00 0.00000000E+00 5.40962966E+00 -1.12582708E-01 0.00000000E+00 -6.11696990E-02 2.03216614E-01 0.00000000E+00 3.76461629E+00 1.69215590E+00 0.00000000E+00 5.51797342E+00 -1.79266173E-01 0.00000000E+00 -5.70384291E-02 3.47623793E-01 0.00000000E+00 3.68071890E+00 1.61443218E+00 0.00000000E+00 5.59773954E+00 -1.92062816E-01 2.73668594E-34 -4.69269926E-02 3.79924672E-01 -1.14802008E-34 3.65817201E+00 1.59492795E+00 -1.58866586E-34 5.61017499E+00 -1.91870496E-01 2.73373113E-34 -4.45221232E-02 3.80371120E-01 -1.14466389E-34 3.65624771E+00 1.59428918E+00 -1.58906725E-34 5.60969442E+00 -1.90618866E-01 2.73428043E-34 -4.32713749E-02 3.78056600E-01 -1.14908188E-34 3.65651268E+00 1.59535207E+00 -1.58519855E-34 5.60817870E+00 Opt point 1 Gradient at each geome R N= 63 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 3.91162535E-03 -5.05242779E-17 -1.49797294E-03 -1.02584795E-02 3.75151910E-16 4.84429695E-03 6.34685416E-03 -3.24627632E-16 -3.34632401E-03 1.50685309E-03 2.54652275E-16 -2.75874950E-03 -2.45824017E-03 4.44864818E-17 6.06713336E-03 9.51387076E-04 -1.57391999E-12 -3.30838385E-03 3.08634350E-05 1.89637454E-12 -1.64212629E-03 1.04517531E-03 -1.38396825E-12 3.53652544E-03 -1.07603875E-03 -4.77856083E-16 -1.89439915E-03 2.42195846E-05 -1.17164945E-16 -4.78192532E-04 4.83868334E-04 -1.65035676E-16 9.45690727E-04 -5.08087918E-04 2.82200621E-16 -4.67498195E-04 7.81216497E-05 1.19980109E-12 -1.94157267E-04 1.45790285E-04 3.69197370E-16 2.29526888E-04 -2.23911935E-04 -2.38484609E-16 -3.53696206E-05 1.20771692E-04 1.89420721E-16 -5.46096095E-05 -3.51374987E-05 -3.00801393E-16 -6.48302019E-05 -8.56341931E-05 1.11380672E-16 1.19439811E-04 Optimization Number of geometries I N= 1 7