Cu1CONBOm2 FOpt UB3LYP LANL2DZ Number of atoms I 3 Charge I -2 Multiplicity I 2 Number of electrons I 35 Number of alpha electrons I 18 Number of beta electrons I 17 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 25 25 0 0 0 110 2 18 -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 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 2.288362429359032E+00 SCF Energy R -3.092979429932463E+02 Total Energy R -3.092979429932463E+02 S**2 R 7.530183050246499E-01 S**2 after annihilation R 7.500028935015405E-01 RMS Force R 9.399272078759647E-05 RMS Density R 7.245408455224003E-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 -4.14420501E+00 2.19192641E+00 -1.82641349E+00 -2.94035484E+00 -1.21384188E-02 1.12108285E+00 -1.49783358E+00 -1.82287542E+00 1.11823769E+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 -4.14420501E+00 2.19192641E+00 -1.82641349E+00 -4.14420501E+00 2.19192641E+00 -1.82641349E+00 -4.14420501E+00 2.19192641E+00 -1.82641349E+00 -4.14420501E+00 2.19192641E+00 -1.82641349E+00 -4.14420501E+00 2.19192641E+00 -1.82641349E+00 -4.14420501E+00 2.19192641E+00 -1.82641349E+00 -4.14420501E+00 2.19192641E+00 -1.82641349E+00 -4.14420501E+00 2.19192641E+00 -1.82641349E+00 -2.94035484E+00 -1.21384188E-02 1.12108285E+00 -2.94035484E+00 -1.21384188E-02 1.12108285E+00 -2.94035484E+00 -1.21384188E-02 1.12108285E+00 -2.94035484E+00 -1.21384188E-02 1.12108285E+00 -2.94035484E+00 -1.21384188E-02 1.12108285E+00 -1.49783358E+00 -1.82287542E+00 1.11823769E+00 -1.49783358E+00 -1.82287542E+00 1.11823769E+00 -1.49783358E+00 -1.82287542E+00 1.11823769E+00 -1.49783358E+00 -1.82287542E+00 1.11823769E+00 -1.49783358E+00 -1.82287542E+00 1.11823769E+00 Alpha Orbital Energies R N= 40 -1.86568238E+01 -9.87842912E+00 -3.92574119E+00 -2.45678825E+00 -2.45614906E+00 -2.45511043E+00 -7.77430864E-01 -4.24697738E-01 -1.35665840E-01 -1.53589860E-02 -7.96797961E-03 7.39771314E-02 7.40266409E-02 7.43711643E-02 7.87079194E-02 8.28917169E-02 8.64311220E-02 1.55822501E-01 2.16954047E-01 2.25564316E-01 2.85031753E-01 4.42255380E-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 Beta Orbital Energies R N= 40 -1.86548870E+01 -9.87768822E+00 -3.92596357E+00 -2.45707833E+00 -2.45639292E+00 -2.45529974E+00 -7.76722769E-01 -4.18358524E-01 -1.30480012E-01 -9.57326699E-02 -8.14929777E-03 7.24266411E-02 7.35936315E-02 7.39880553E-02 7.40804198E-02 7.78109401E-02 8.33158385E-02 2.30018450E-01 2.53332317E-01 2.86509142E-01 2.97697538E-01 4.49460836E-01 8.22120871E-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 Alpha MO coefficients R N= 1600 -1.13473554E-03 -9.04861026E-04 -3.15077035E-04 -5.71767170E-05 1.51325385E-04 -3.38559695E-04 7.51129908E-04 -7.01275325E-04 -1.02995250E-03 8.97833506E-04 -1.05542612E-03 -3.06527236E-04 -7.72361682E-04 2.12906419E-04 -6.41277565E-05 -1.36014504E-04 -4.72690826E-04 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3.69067949E-03 4.11408836E-03 -1.68927187E-03 1.80251222E-04 6.93199544E-04 6.44081745E-04 6.74957333E-04 -2.10829365E-04 -5.73339482E-05 -4.86627418E-05 4.39152260E-04 -2.93598793E-02 -2.30483261E-02 -7.05778575E-03 -1.63058748E-02 -1.18492423E-02 -4.59727879E-03 -3.40961364E-05 5.50148583E-05 5.66106399E-04 3.86718880E-02 1.43295152E-04 1.24582077E-03 1.76923204E-03 3.61575294E-03 2.73495335E-03 8.31278370E-04 3.15892812E-03 2.75692828E-03 4.83330516E-04 -9.65395300E-02 -7.59320425E-02 -1.91311758E-02 1.35305055E-03 4.22005388E-03 2.60161504E-03 3.22536659E-03 -1.28932780E-03 2.83092213E-04 5.97712583E-04 3.82521332E-04 5.04764394E-04 -2.25616879E-04 1.87871002E-04 -3.38578653E-04 -4.31714298E-04 -2.29930840E-02 -1.91258105E-02 -4.41077822E-03 -1.21647322E-02 -1.08369704E-02 -2.09168900E-03 -1.92688151E-05 8.70240393E-05 -4.00888871E-04 2.97977362E-02 2.51311282E-02 -6.60171641E-04 -7.62281494E-03 1.62140228E-03 1.18294136E-03 2.13832717E-04 2.34274874E-04 6.43709871E-04 5.08584979E-04 1.24315656E-03 -2.17254613E-02 -2.07594044E-02 2.86347747E-03 -2.26575244E-04 2.02972217E-03 -9.36769448E-04 5.44227245E-05 -2.14807316E-03 -4.85291961E-05 7.02574884E-04 -6.76952581E-04 -1.18248970E-04 -4.62791578E-04 -4.92583759E-04 1.70787430E-03 -5.52697374E-04 -7.29381734E-03 -4.11517679E-03 7.49167046E-03 -3.24716320E-03 -3.79485820E-03 6.91729719E-03 2.66777166E-04 -6.69034474E-04 -1.33709782E-03 8.16799739E-03 5.88159484E-03 -4.78743362E-03 1.37842082E-05 -1.06932725E-04 -1.51882978E-03 3.34197421E-03 2.78498789E-03 5.59356222E-04 2.89087177E-03 2.33704603E-03 3.40264499E-04 -9.01227097E-02 -7.19962981E-02 -1.69061080E-02 1.41476663E-03 4.03905112E-03 2.46082999E-03 3.20081397E-03 -1.58244544E-03 2.09861831E-04 5.97594673E-04 3.82896160E-04 5.48965102E-04 -2.69197625E-04 -2.04242141E-04 3.91501492E-04 7.28397714E-04 -2.42446924E-02 -1.94216400E-02 -5.14548966E-03 -1.23478082E-02 -9.06675534E-03 -3.05740226E-03 2.10194863E-04 -3.93588501E-04 -4.59148715E-04 2.17014917E-02 1.79376097E-02 4.59138337E-03 1.44321338E-02 9.32787232E-05 1.81151853E-03 2.37890273E-03 2.71700198E-03 2.10754267E-03 6.19675438E-04 2.33278418E-03 1.75528639E-03 5.60848092E-04 -7.22792028E-02 -5.63544168E-02 -1.49683240E-02 9.15491083E-04 3.03477440E-03 2.41406785E-03 2.74442616E-03 -7.18833835E-04 1.65214318E-04 4.28207718E-04 3.98237337E-04 4.82103731E-04 -8.68439460E-05 4.15370536E-04 -9.15370481E-04 -1.26108061E-03 -1.91472623E-02 -1.55854086E-02 -4.46005569E-03 -9.10587450E-03 -8.23215887E-03 -2.02376876E-03 -3.05961019E-04 6.04311030E-04 7.97414054E-04 1.77838481E-02 1.35504271E-02 4.11165569E-03 1.19830715E-02 8.90055475E-03 -4.73696397E-04 -7.14902427E-03 -1.95845221E-03 8.49690100E-04 2.54212065E-04 3.74904492E-05 3.61943586E-04 5.29391620E-04 6.34677412E-04 -1.56867428E-02 -1.64847531E-02 3.44048886E-03 -4.65848573E-04 1.53324143E-03 -5.53120824E-04 9.93743822E-05 -1.63292281E-03 -1.66245850E-04 4.73792318E-04 -3.66127558E-04 -4.21883684E-05 -3.09558552E-04 -6.76102585E-04 1.80994540E-03 1.43970666E-03 -6.31945346E-03 -2.98485449E-03 5.83492681E-03 -2.88779550E-03 -2.24198167E-03 4.84902641E-03 1.80637202E-04 -4.72147254E-04 -9.50782500E-04 5.24918988E-03 3.28390341E-03 -5.20741738E-03 3.26448198E-03 2.72366623E-03 -4.46737768E-03 Cartesian Gradient R N= 9 8.21740437E-05 -6.04035641E-05 8.10689312E-05 -1.70599035E-04 1.30144125E-04 -2.42861774E-05 8.84249914E-05 -6.97405605E-05 -5.67827538E-05 Dipole Moment R N= 3 7.87113347E+00 -3.88667514E+00 3.76748146E+00 Anisotropic Hyperfine tensors R N= 18 7.02565362E-03 1.06571302E-02 -6.16593771E-03 -1.56451655E-02 2.28102254E-02 -8.59715906E-04 4.99935035E-02 6.75019039E-02 2.12722947E-02 2.53126044E-02 1.04138295E-02 -7.12657982E-02 1.72969464E-01 2.69020676E-01 5.09585344E-02 7.47768418E-02 5.29135849E-02 -2.23927999E-01 Isotropic Hyperfine splittings R N= 3 -2.47182430E-06 6.57698029E-03 2.09600802E-02 QEq coupling tensors R N= 18 1.30142452E-01 1.39967530E-01 -5.95625821E-02 -2.29217216E-01 3.51080919E-01 -7.05798697E-02 -2.77222248E-02 -3.98332344E-01 1.34215174E-01 -7.25041117E-02 3.18298938E-02 -1.06492949E-01 -1.59100864E-01 1.45898894E-01 -2.50093411E-01 -1.03728476E-01 1.94589346E-02 4.09194275E-01 Mulliken Charges R N= 3 -1.69507959E+00 -1.79726733E-02 -2.86947736E-01 NPA Charges R N= 3 -1.50511974E+00 1.10120673E-01 -6.05000935E-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 -3.09296867E+02 0.00000000E+00 -3.09297645E+02 0.00000000E+00 -3.09297807E+02 0.00000000E+00 -3.09297919E+02 0.00000000E+00 -3.09297941E+02 0.00000000E+00 -3.09297943E+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 -4.16548486E+00 2.20548314E+00 -1.77036881E+00 -2.90504692E+00 -2.23158854E-02 9.75660952E-01 -1.51186166E+00 -1.82625468E+00 1.20761491E+00 -4.16467570E+00 2.21230825E+00 -1.80374991E+00 -2.92297030E+00 -1.44441038E-02 1.03796434E+00 -1.49474743E+00 -1.84095157E+00 1.17869263E+00 -4.15773537E+00 2.20636839E+00 -1.81556464E+00 -2.93192702E+00 -1.15806683E-02 1.07365503E+00 -1.49273105E+00 -1.83787515E+00 1.15481666E+00 -4.14704241E+00 2.19535483E+00 -1.82584064E+00 -2.94066521E+00 -1.01434347E-02 1.11424908E+00 -1.49468582E+00 -1.82829882E+00 1.12449861E+00 -4.14398459E+00 2.19170314E+00 -1.82664133E+00 -2.94125590E+00 -1.12112339E-02 1.12195255E+00 -1.49715295E+00 -1.82357933E+00 1.11759582E+00 -4.14420501E+00 2.19192641E+00 -1.82641349E+00 -2.94035484E+00 -1.21384188E-02 1.12108285E+00 -1.49783358E+00 -1.82287542E+00 1.11823769E+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 3.57518999E-04 -1.56262517E-03 4.68048571E-03 1.08439665E-02 -1.21005764E-02 -6.37531180E-03 -1.12014855E-02 1.36632015E-02 1.69482608E-03 -3.35533916E-04 5.18750331E-06 1.90090559E-03 -2.46597888E-03 4.11087768E-03 -4.49576095E-03 2.80151280E-03 -4.11606519E-03 2.59485535E-03 -2.74335743E-04 1.63504316E-04 9.68813442E-04 -4.29660783E-03 5.94078220E-03 -2.61165975E-03 4.57094358E-03 -6.10428651E-03 1.64284630E-03 -1.65719040E-05 4.86249245E-05 1.36609538E-04 -3.34249766E-03 4.19060417E-03 -3.46055274E-04 3.35906957E-03 -4.23922909E-03 2.09445736E-04 9.03711438E-05 -6.70387153E-05 6.48798449E-05 -1.12145917E-03 1.31249108E-03 2.53540246E-05 1.03108803E-03 -1.24545236E-03 -9.02338695E-05 8.21740437E-05 -6.04035641E-05 8.10689312E-05 -1.70599035E-04 1.30144125E-04 -2.42861774E-05 8.84249914E-05 -6.97405605E-05 -5.67827538E-05 Optimization Number of geometries I N= 1 7