Cu1CONBOTp2 FOpt UB3LYP 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 19 19 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 4 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 2.289150040938550E+00 SCF Energy R -3.084885603396342E+02 Total Energy R -3.084885603396342E+02 S**2 R 7.517665176300525E-01 S**2 after annihilation R 7.500024419493992E-01 RMS Force R 1.694988784704304E-05 RMS Density R 6.926968372454448E-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 -2.52218484E-01 -5.28744624E-34 -1.38537283E-01 6.01503627E-01 8.97736375E-35 3.57911843E+00 1.08200738E+00 4.38971032E-34 5.68165271E+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 -2.59163712E-01 -2.90231711E-34 -1.57977835E-01 6.10515344E-01 5.15527629E-35 3.58851050E+00 1.07994089E+00 2.38678948E-34 5.69170120E+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 0 0 0 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 -2.52218484E-01 -5.28744624E-34 -1.38537283E-01 -2.52218484E-01 -5.28744624E-34 -1.38537283E-01 -2.52218484E-01 -5.28744624E-34 -1.38537283E-01 -2.52218484E-01 -5.28744624E-34 -1.38537283E-01 -2.52218484E-01 -5.28744624E-34 -1.38537283E-01 -2.52218484E-01 -5.28744624E-34 -1.38537283E-01 -2.52218484E-01 -5.28744624E-34 -1.38537283E-01 -2.52218484E-01 -5.28744624E-34 -1.38537283E-01 6.01503627E-01 8.97736375E-35 3.57911843E+00 6.01503627E-01 8.97736375E-35 3.57911843E+00 6.01503627E-01 8.97736375E-35 3.57911843E+00 6.01503627E-01 8.97736375E-35 3.57911843E+00 6.01503627E-01 8.97736375E-35 3.57911843E+00 1.08200738E+00 4.38971032E-34 5.68165271E+00 1.08200738E+00 4.38971032E-34 5.68165271E+00 1.08200738E+00 4.38971032E-34 5.68165271E+00 1.08200738E+00 4.38971032E-34 5.68165271E+00 1.08200738E+00 4.38971032E-34 5.68165271E+00 Alpha Orbital Energies R N= 40 -1.95384512E+01 -1.07906433E+01 -5.09408866E+00 -3.64769705E+00 -3.58771852E+00 -3.58435394E+00 -1.73494329E+00 -1.25328944E+00 -1.10587530E+00 -1.06114917E+00 -1.06114205E+00 -1.03392407E+00 -1.03392323E+00 -1.03355767E+00 -9.65267337E-01 -9.65266293E-01 -5.25245352E-01 -5.25244602E-01 -4.39929720E-01 -1.33723394E-02 1.38771261E-01 1.59583883E-01 9.12292884E-01 -2.72670829E-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 Beta Orbital Energies R N= 40 -1.95378372E+01 -1.07870524E+01 -5.04631813E+00 -3.55904946E+00 -3.55488229E+00 -3.55464218E+00 -1.71845353E+00 -1.27845442E+00 -1.04534208E+00 -1.04528633E+00 -1.04120831E+00 -1.00810210E+00 -1.00809773E+00 -9.63918424E-01 -9.63917656E-01 -6.91955575E-01 -5.17853633E-01 -5.17853083E-01 -2.80457575E-01 -1.97620821E-01 -1.65893840E-01 1.11459514E-01 3.32869908E-01 -1.84589677E-01 -1.72430000E-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 Alpha MO coefficients R N= 1600 -2.39921042E-03 -2.88227094E-03 -4.51849845E-04 -1.56215450E-04 -1.17169827E-16 -6.79952610E-04 -2.90795518E-04 2.96692047E-16 -1.25432466E-03 3.53839772E-05 -2.71284730E-16 1.52643329E-04 -6.00985482E-04 -2.46700848E-04 -2.76579458E-16 -2.84554137E-05 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-1.03944453E-02 -2.02064553E-15 -1.18641065E-03 -2.92664471E-16 -8.00058126E-03 -2.47137134E-03 6.73641539E-16 -1.93629301E-04 -2.31928871E-16 -2.31056382E-03 5.00889455E-03 7.99800429E-03 2.96326054E-03 -5.84657491E-15 -1.03701550E-02 9.20960855E-04 -3.56476732E-15 -2.38729997E-03 -1.59010562E-04 -9.10707346E-05 2.34645282E-03 -1.21891097E-02 -2.16834867E-14 -4.33685356E-15 -1.47947504E-13 -8.82721548E-15 -2.17033874E-04 1.05470148E-14 3.75012882E-14 8.83009188E-04 -3.07258326E-13 -9.34185042E-14 -3.97447214E-04 3.08074413E-13 1.12454729E-14 2.94902623E-15 -2.88019495E-05 7.61310691E-17 -6.42049404E-06 -2.35637115E-14 -9.96349299E-15 7.51139816E-04 -8.93994959E-16 1.72922645E-04 -5.32981070E-15 -1.65155038E-14 1.11231840E-13 -9.00018545E-15 5.33266332E-03 -7.54245988E-15 -3.50130606E-14 1.46805526E-03 -2.00113284E-13 -1.12783400E-15 -1.59053437E-14 8.12931701E-14 -6.33088805E-15 -1.44211684E-02 2.20625054E-06 2.14211484E-02 -1.52613637E-03 -1.21702077E-03 1.59727406E-15 -5.51134283E-03 9.76099195E-04 -5.23001762E-14 5.10855618E-03 8.24206480E-05 2.24930738E-13 -2.98506261E-05 -1.11432479E-01 -4.54180319E-02 -3.31242571E-15 -5.16774368E-03 -2.28330320E-15 -3.37348405E-02 -1.39276276E-02 3.24470753E-15 -1.60306559E-03 3.21038787E-16 -1.01429208E-02 2.19777207E-02 3.51002792E-02 -1.03961485E-02 3.54319744E-15 -4.01743466E-02 -2.39820848E-03 -6.15309271E-14 -9.00195079E-03 -6.99754917E-04 -3.98353242E-04 1.03094811E-02 9.79110541E-03 4.38891886E-15 2.85408230E-02 1.14415991E-04 8.05693112E-04 -8.30342684E-05 -1.10905449E-04 7.72221466E-15 -2.58015542E-04 2.54290061E-04 3.04586039E-14 1.09404331E-04 -1.07005349E-04 -4.09688595E-14 2.54652284E-05 -5.05316724E-03 -1.67820080E-03 1.41224541E-14 -1.48597357E-04 3.28969790E-15 -1.45078918E-03 -2.41499148E-04 4.01200250E-15 1.12620420E-05 8.08177464E-16 -3.97945906E-04 8.46027537E-04 1.31853529E-03 2.63916489E-04 4.15253088E-16 -1.33732018E-03 2.11034748E-04 1.18986468E-15 -4.48417681E-04 -9.23107490E-05 1.53212308E-04 3.92821555E-04 -5.13240369E-03 6.02256429E-16 2.07850148E-03 -1.90653186E-03 -4.90612152E-15 1.29380327E-14 -4.65947470E-14 1.94927885E-15 -5.16553622E-05 -5.84801464E-15 1.20905888E-14 2.28860317E-04 -8.69075203E-14 -2.74974422E-14 -1.12758668E-04 9.14324844E-14 6.39921265E-15 1.21907608E-14 3.65854594E-04 1.95563408E-15 8.43086426E-05 -2.87692209E-15 1.36470364E-15 3.33315820E-04 3.93275712E-16 7.67666277E-05 -9.86714136E-15 1.06365509E-14 5.05246919E-14 -5.64847267E-15 5.69666485E-04 -3.12233534E-14 -1.13115080E-14 3.13901859E-04 -6.53084576E-14 -2.33961665E-15 4.31297564E-16 3.78036936E-14 6.88973007E-15 -5.60696424E-03 1.70350825E-14 2.13684213E-15 -2.04978374E-03 5.01001258E-04 3.55168850E-03 -3.65581367E-04 -2.58684538E-04 1.99666570E-14 -1.17837134E-03 1.13160685E-04 -8.15061881E-15 7.17931287E-04 2.47469373E-05 3.30278263E-14 -3.64563355E-06 -2.14085933E-02 -8.81743856E-03 2.31205096E-14 -1.01399563E-03 4.88242871E-15 -5.74003135E-03 -2.42003418E-03 7.05025593E-15 -2.84254122E-04 1.50402788E-15 -1.74954602E-03 3.71556394E-03 5.78604255E-03 -1.34286189E-03 -5.70766544E-15 -5.30744008E-03 -4.50447452E-04 -1.02084988E-14 -1.65172468E-03 -4.05036110E-04 6.70559107E-04 1.72879731E-03 2.08073395E-03 -1.07277961E-14 3.51151741E-03 6.26654188E-04 -1.14080791E-15 6.93873882E-04 Cartesian Gradient R N= 9 3.77660037E-05 -9.06061390E-14 -8.70706960E-06 -6.28821968E-06 3.02823994E-14 1.58721359E-06 -3.14777840E-05 6.03237396E-14 7.11985604E-06 Dipole Moment R N= 3 -3.43937101E-02 2.18270066E-13 1.77109572E+00 Anisotropic Hyperfine tensors R N= 18 -1.72980351E+00 4.32757393E-14 -2.03758502E+00 1.32922586E+00 3.02345913E-13 3.76738853E+00 -6.27942943E-02 -2.32557584E-14 -7.37768019E-02 4.80595999E-02 -5.58538731E-14 1.36571096E-01 -1.28936894E-01 -5.17507674E-14 -1.51378780E-01 9.84146818E-02 4.43202810E-14 2.80315674E-01 Isotropic Hyperfine splittings R N= 3 -1.52359743E-06 2.25525395E-01 -1.40967383E-02 QEq coupling tensors R N= 18 1.46950206E+00 -1.32421219E-13 1.73118948E+00 -1.12887193E+00 5.70462321E-14 -3.20069154E+00 -1.53508624E-01 -5.24330782E-14 -1.80470566E-01 1.17767986E-01 8.93512861E-14 3.33979190E-01 -1.04270143E-01 1.76341991E-14 -1.22779882E-01 8.05174727E-02 -5.41869234E-14 2.27050026E-01 Mulliken Charges R N= 3 1.49759068E+00 2.27017407E-01 2.75391913E-01 NPA Charges R N= 3 1.63639636E+00 4.59852341E-01 -9.62487050E-02 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= 16 0.00000000E+00 0.00000000E+00 -3.08488554E+02 0.00000000E+00 -3.08488560E+02 0.00000000E+00 -3.08488560E+02 0.00000000E+00 -3.08488560E+02 0.00000000E+00 -3.08488560E+02 0.00000000E+00 -3.08488560E+02 0.00000000E+00 -3.08488560E+02 0.00000000E+00 Opt point 1 Geometries R N= 72 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 -2.55626140E-01 -5.30356280E-34 -1.45308776E-01 6.07187006E-01 9.15190579E-35 3.58154103E+00 1.07973165E+00 4.38837268E-34 5.68600160E+00 -2.53324997E-01 -5.29009029E-34 -1.38299140E-01 6.04540567E-01 9.04864237E-35 3.57834341E+00 1.08007695E+00 4.38522651E-34 5.68218959E+00 -2.52981322E-01 -5.28902069E-34 -1.38139341E-01 6.03722458E-01 9.02869972E-35 3.57848243E+00 1.08055138E+00 4.38615118E-34 5.68189077E+00 -2.52297647E-01 -5.28739518E-34 -1.38294150E-01 6.01844800E-01 8.98479677E-35 3.57897729E+00 1.08174537E+00 4.38891596E-34 5.68155072E+00 -2.52223732E-01 -5.28741097E-34 -1.38491156E-01 6.01544733E-01 8.97831487E-35 3.57910666E+00 1.08197152E+00 4.38957994E-34 5.68161836E+00 -2.52215261E-01 -5.28743810E-34 -1.38537564E-01 6.01495352E-01 8.97718551E-35 3.57912205E+00 1.08201243E+00 4.38972001E-34 5.68164938E+00 -2.52218484E-01 -5.28744624E-34 -1.38537283E-01 6.01503627E-01 8.97736375E-35 3.57911843E+00 1.08200738E+00 4.38971032E-34 5.68165271E+00 Opt point 1 Gradient at each geome R N= 72 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 -2.68768030E-04 1.03631123E-13 -9.13262800E-04 4.55619876E-04 -7.56655409E-14 8.82019165E-04 -1.86851846E-04 -2.79655825E-14 3.12436349E-05 -1.65280426E-05 -5.42739652E-14 1.03825844E-05 9.54284471E-05 4.88358087E-14 -2.56636130E-04 -7.89004044E-05 5.43815655E-15 2.46253545E-04 3.47919922E-06 -8.38304602E-15 2.93236544E-05 8.79549841E-05 4.87770724E-14 -1.01436118E-04 -9.14341833E-05 -4.03940263E-14 7.21124642E-05 3.66330481E-05 -5.19812579E-14 1.52264870E-05 3.19296983E-05 7.10365722E-14 8.84263853E-05 -6.85627463E-05 -1.90553144E-14 -1.03652872E-04 3.78916474E-05 -9.17804058E-14 -5.18692184E-06 5.64756515E-06 7.85988123E-14 4.48662509E-05 -4.35392125E-05 1.31815935E-14 -3.96793291E-05 3.79856593E-05 1.13271587E-15 -8.91891273E-06 -5.73473156E-06 3.76095967E-14 6.53818631E-06 -3.22509277E-05 -3.87423126E-14 2.38072641E-06 3.77660037E-05 -9.06061390E-14 -8.70706960E-06 -6.28821968E-06 3.02823994E-14 1.58721359E-06 -3.14777840E-05 6.03237396E-14 7.11985604E-06 Optimization Number of geometries I N= 1 8