Cu4CO03_001CIS_001CO SP RCIS-FC LANL2DZ Number of atoms I 2 Charge I 0 Multiplicity I 1 Number of electrons I 14 Number of alpha electrons I 7 Number of beta electrons I 7 Number of basis functions I 18 Number of independant functions I 18 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 11 11 0 0 0 110 1 101 1 Num ILSW I 100 ILSW I N= 100 0 0 0 0 2 0 0 0 0 0 0 1000000 0 0 -1 0 0 0 0 1000000 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 1 0 0 0 1 1000000 1000000 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 10 Highest angular momentum I 1 Largest degree of contraction I 7 Number of primitive shells I 30 Pure/Cartesian d shells I 0 Pure/Cartesian f shells I 0 Virial Ratio R 2.001496109190676E+00 SCF Energy R -1.126827053757965E+02 MP2 Energy R -1.128941789263053E+02 Total Energy R -1.128941789263053E+02 Post-SCF wavefunction norm R 1.043629919889935E+00 RMS Density R 8.794921349582703E-09 Atomic numbers I N= 2 6 8 Nuclear charges R N= 2 6.00000000E+00 8.00000000E+00 Current cartesian coordinates R N= 6 -1.22782291E+01 -5.41548078E+00 4.29494121E+00 -1.42383022E+01 -6.43644879E+00 4.39411971E+00 Atom Types C N= 2 Int Atom Types I N= 2 0 0 Force Field I 0 MM charges R N= 2 0.00000000E+00 0.00000000E+00 Integer atomic weights I N= 2 12 16 Real atomic weights R N= 2 1.20000000E+01 1.59949146E+01 Atom residue info I N= 2 0 0 Atom fragment info I N= 2 0 0 Atom residue num I N= 2 0 0 Nuclear spins I N= 2 0 0 Nuclear ZEff R N= 2 -3.60000000E+00 -5.60000000E+00 Nuclear QMom R N= 2 0.00000000E+00 0.00000000E+00 Nuclear GFac R N= 2 0.00000000E+00 0.00000000E+00 MicOpt I N= 2 -1 -1 Constraint Structure R N= 6 -1.22782291E+01 -5.41548078E+00 4.29494121E+00 -1.42383022E+01 -6.43644879E+00 4.39411971E+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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Layers I N= 2 1 1 Atom Modifiers I N= 2 0 0 Atom Modified Types C N= 2 Int Atom Modified Types I N= 2 0 0 Link Atoms I N= 2 0 0 Atom Modified MM Charges R N= 2 0.00000000E+00 0.00000000E+00 Link Distances R N= 8 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 1 NBond I N= 2 1 1 IBond I N= 2 2 1 RBond R N= 2 2.00000000E+00 2.00000000E+00 Shell types I N= 10 0 0 0 1 1 0 0 0 1 1 Number of primitives per shell I N= 10 7 2 1 4 1 7 2 1 4 1 Shell to atom map I N= 10 1 1 1 1 1 2 2 2 2 2 Primitive exponents R N= 30 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= 30 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= 30 -1.22782291E+01 -5.41548078E+00 4.29494121E+00 -1.22782291E+01 -5.41548078E+00 4.29494121E+00 -1.22782291E+01 -5.41548078E+00 4.29494121E+00 -1.22782291E+01 -5.41548078E+00 4.29494121E+00 -1.22782291E+01 -5.41548078E+00 4.29494121E+00 -1.42383022E+01 -6.43644879E+00 4.39411971E+00 -1.42383022E+01 -6.43644879E+00 4.39411971E+00 -1.42383022E+01 -6.43644879E+00 4.39411971E+00 -1.42383022E+01 -6.43644879E+00 4.39411971E+00 -1.42383022E+01 -6.43644879E+00 4.39411971E+00 Alpha Orbital Energies R N= 18 -2.06810317E+01 -1.14229113E+01 -1.53409512E+00 -7.97907835E-01 -6.30895086E-01 -6.30895045E-01 -5.57458001E-01 1.06763857E-01 1.06763862E-01 3.02496247E-01 4.58680015E-01 4.58680027E-01 6.24607676E-01 8.07750428E-01 9.23621286E-01 9.23621305E-01 9.84430812E-01 1.85630525E+00 Alpha MO coefficients R N= 324 -5.08363039E-06 6.03421243E-05 -5.40432803E-04 9.98549176E-05 5.20126938E-05 -5.05259753E-06 3.86701811E-04 2.01426254E-04 -1.95668747E-05 9.99742839E-01 -3.78381532E-04 2.34991451E-03 1.64353554E-03 8.56089106E-04 -8.31618908E-05 -3.28085465E-04 -1.70894018E-04 1.66009234E-05 9.99280336E-01 3.03940682E-03 1.96190984E-03 -3.33384018E-03 -1.73653937E-03 1.68690272E-04 6.36310859E-04 3.31443243E-04 -3.21969408E-05 -5.12198709E-04 1.29333385E-03 -2.35556752E-03 7.71027849E-04 4.01615003E-04 -3.90135370E-05 -1.58472794E-03 -8.25457239E-04 8.01862628E-05 -1.13843052E-01 2.42641840E-01 6.40013122E-02 -2.00009235E-01 -1.04181334E-01 1.01203448E-02 3.21205258E-02 1.67310237E-02 -1.62527893E-03 -2.13505065E-01 4.73449904E-01 3.21034727E-01 1.81907830E-01 9.47526268E-02 -9.20442481E-03 -1.37288406E-02 -7.15111454E-03 6.94670920E-04 -1.40837580E-01 3.69723358E-01 1.77212088E-01 -1.11351330E-01 -5.80009724E-02 5.63430909E-03 4.83274405E-02 2.51729243E-02 -2.44533886E-03 1.22427689E-01 -2.73517171E-01 -4.01821908E-01 4.63682082E-01 2.41523932E-01 -2.34620296E-02 1.21625417E-01 6.33525641E-02 -6.15417168E-03 6.04921961E-11 -1.55640971E-10 -1.80396928E-10 3.04373938E-02 -2.51512516E-02 3.42623594E-01 4.25510518E-03 -3.51610987E-03 4.78983002E-02 -3.22376670E-11 8.19022749E-11 1.42484165E-10 5.62610550E-02 -4.64900497E-02 6.33311938E-01 2.59908169E-02 -2.14769234E-02 2.92569960E-01 -2.06353222E-09 5.30122903E-09 6.17502388E-09 -1.56994763E-01 3.04930685E-01 3.63311227E-02 -2.19476615E-02 4.26289084E-02 5.07904315E-03 1.09787959E-09 -2.79461930E-09 -4.85039925E-09 -2.90191952E-01 5.63639378E-01 6.71551024E-02 -1.34059456E-01 2.60383476E-01 3.10235225E-02 -1.39703162E-01 2.89284748E-01 5.55809581E-01 4.61531228E-01 2.40403587E-01 -2.33531978E-02 4.17500180E-02 2.17468564E-02 -2.11252545E-03 7.70156815E-03 -2.91462095E-02 7.62058646E-03 -3.03111530E-01 -1.57885529E-01 1.53372577E-02 -8.77174454E-02 -4.56904930E-02 4.43844899E-03 7.55832669E-12 2.43111454E-11 -2.28163860E-10 4.76483263E-02 -3.93734029E-02 5.36358372E-01 6.27376952E-02 -5.18422521E-02 7.06213432E-01 -2.17575949E-12 1.27074471E-12 3.44146644E-11 -3.51410112E-02 2.90381909E-02 -3.95568471E-01 -4.02961778E-02 3.32980772E-02 -4.53598144E-01 -2.58662790E-10 -8.25501818E-10 7.75423941E-09 -2.45766544E-01 4.77352040E-01 5.68749183E-02 -3.23596384E-01 6.28520833E-01 7.48861809E-02 7.40291381E-11 -4.12739428E-11 -1.17297955E-09 1.81254773E-01 -3.52050914E-01 -4.19457031E-02 2.07844743E-01 -4.03696578E-01 -4.80991133E-02 4.05764146E-02 1.12659232E-02 -1.13130153E+00 3.84831463E-02 2.00452010E-02 -1.94722368E-03 1.32552484E+00 6.90442858E-01 -6.70707446E-02 -8.70721753E-02 9.63321337E-02 1.36272951E+00 6.73429352E-02 3.50777657E-02 -3.40751121E-03 2.93043680E-01 1.52641362E-01 -1.48278306E-02 3.25894027E-10 -3.81211148E-09 1.36178324E-09 4.57338998E-01 -8.88287560E-01 -1.05822578E-01 -4.95145845E-01 9.61719631E-01 1.14570614E-01 -1.11094578E-10 6.01626506E-10 -1.23162531E-09 -2.07602839E-02 4.03226145E-02 4.80367285E-03 1.58995186E-02 -3.08815611E-02 -3.67895125E-03 -9.50467769E-12 1.11372922E-10 -3.83300512E-11 -8.86606522E-02 7.32561854E-02 -9.98090706E-01 9.59899572E-02 -7.93120502E-02 1.08059981E+00 3.33961270E-12 -1.78566158E-11 3.56076098E-11 4.02463031E-03 -3.32536547E-03 4.53069774E-02 -3.08231242E-03 2.54677173E-03 -3.46989024E-02 7.77740353E-02 -8.98171093E-01 1.89332288E+00 -7.31188828E-01 -3.80863557E-01 3.69977066E-02 2.21164363E-01 1.15200672E-01 -1.11907813E-02 5.70252041E-02 -1.34667927E-01 -7.63653848E-01 9.82825125E-02 5.11936539E-02 -4.97303486E-03 -7.68791978E-01 -4.00450382E-01 3.89004030E-02 -3.71424767E-02 1.29979435E+00 -2.13252865E-01 -3.37265174E-01 -1.75675571E-01 1.70654110E-02 1.37518490E-01 7.16309934E-02 -6.95835129E-03 5.14813532E-02 -6.28472543E-02 -4.09293918E-01 3.12788165E-01 1.62925919E-01 -1.58268895E-02 -1.29251884E+00 -6.73250600E-01 6.54006611E-02 -4.72795234E-11 3.71208967E-10 -1.79213500E-10 1.92208318E-03 -1.58823762E-03 2.16365923E-02 -5.08174452E-02 4.19909774E-02 -5.72043982E-01 2.57792442E-11 -1.16956276E-10 -7.27372898E-11 -8.04324513E-02 6.64621606E-02 -9.05415438E-01 1.21065163E-01 -1.00037389E-01 1.36281148E+00 1.61103120E-09 -1.26373918E-08 6.09429800E-09 -9.91416949E-03 1.92563031E-02 2.29423575E-03 2.62118257E-01 -5.09111729E-01 -6.06566635E-02 -8.76297589E-10 3.97542624E-09 2.49119271E-09 4.14873586E-01 -8.05808032E-01 -9.60056995E-02 -6.24458588E-01 1.21288454E+00 1.44505668E-01 1.03843001E-01 -7.50472094E-01 3.23997739E-01 8.76400488E-01 4.56501788E-01 -4.43453276E-02 -3.01231894E-01 -1.56906452E-01 1.52421496E-02 -5.65444184E-02 2.60286449E-01 1.66313349E-01 8.46702834E-01 4.41032810E-01 -4.28426438E-02 -1.93032909E-01 -1.00547510E-01 9.76734588E-03 -3.04679811E-02 -2.18391718E-01 -1.70793588E+00 4.05192572E-01 2.11057770E-01 -2.05024958E-02 7.66065952E-01 3.99030443E-01 -3.87624677E-02 9.07141463E-02 -1.99204378E+00 3.59532897E+00 6.24899702E-02 3.25499395E-02 -3.16195420E-03 8.16877247E-01 4.25497163E-01 -4.13334881E-02 Total SCF Density R N= 171 2.10174726E+00 -2.34141611E-01 5.58530662E-01 -2.15864163E-01 4.83684019E-01 6.88857448E-01 -5.87133985E-02 8.76080413E-02 4.47966455E-01 5.81997605E-01 -3.05827884E-02 4.56335060E-02 2.33337937E-01 1.79234425E-01 3.31260149E-01 2.97086202E-03 -4.43291322E-03 -2.26668284E-02 -1.74111398E-02 -9.06914045E-03 2.38780890E-01 -3.13195540E-02 7.54823354E-02 6.76521234E-02 2.20726200E-02 -5.82633042E-03 5.65975480E-04 1.12213878E-02 -1.63138111E-02 3.93174362E-02 3.52388135E-02 -5.82633200E-03 3.02232791E-02 2.94811844E-04 3.42321289E-03 6.43253264E-03 1.58475026E-03 -3.81935995E-03 -3.42315609E-03 5.65975405E-04 2.94811725E-04 3.32294357E-02 -3.32537251E-04 -1.73211863E-04 4.66625848E-03 1.09416058E-02 -8.50833867E-03 2.35407375E-02 6.54530991E-02 3.40933821E-02 -3.31188670E-03 -4.66922093E-04 -2.43211420E-04 2.36259804E-05 2.12023655E+00 -2.00265261E-02 1.06508464E-02 -6.87322687E-02 -1.55388175E-01 -8.09390006E-02 7.86254641E-03 1.54579401E-03 8.05176851E-04 -7.82162478E-05 -2.70346892E-01 5.99635544E-01 3.32510957E-02 -1.36937974E-01 -9.28627038E-02 -3.18825581E-02 -1.66070738E-02 1.61323775E-03 -1.75793011E-02 -9.15675334E-03 8.89501823E-04 -2.30654921E-01 5.23346010E-01 5.29186571E-01 -8.57934014E-02 2.55778891E-01 -1.49318521E-01 -3.61283298E-01 -4.17238463E-01 4.05312178E-02 4.44123782E-02 -8.88756865E-03 8.63349048E-04 3.44751324E-02 -6.37316760E-02 -2.60453457E-01 8.54696205E-01 -4.46882927E-02 1.33230781E-01 -7.77774167E-02 -4.17238467E-01 2.22406493E-01 2.11120173E-02 -8.88757157E-03 5.68455186E-02 4.49709159E-04 1.79574977E-02 -3.31967237E-02 -1.35665682E-01 2.18120295E-02 8.24182556E-01 4.34109351E-03 -1.29422551E-02 7.55542596E-03 4.05312176E-02 2.11120169E-02 4.37687816E-01 8.63348910E-04 4.49708940E-04 6.14311678E-02 -1.74442056E-03 3.22478370E-03 1.31787852E-02 -2.11883703E-03 -1.10369248E-03 8.12928494E-01 -9.79135478E-03 3.25128206E-02 -5.61645978E-02 -5.88772431E-02 -1.36483001E-01 1.32581766E-02 9.65282516E-03 -9.76479002E-03 9.48565606E-04 3.36374887E-02 -7.44237046E-02 -1.07889375E-01 2.41699594E-01 -6.96929997E-02 6.77009818E-03 8.26513056E-02 -5.10014730E-03 1.69353652E-02 -2.92551597E-02 -1.36483003E-01 1.32053703E-01 6.90596045E-03 -9.76479095E-03 2.33131396E-02 4.94094203E-04 1.75211835E-02 -3.87660151E-02 -5.61977021E-02 -6.96930007E-02 3.39195614E-01 3.52641740E-03 -4.73047878E-02 1.48827660E-01 4.95436517E-04 -1.64512871E-03 2.84189439E-03 1.32581766E-02 6.90596034E-03 2.02474416E-01 9.48565562E-04 4.94094133E-04 2.83514287E-02 -1.70203631E-03 3.76579382E-03 5.45913620E-03 6.77009813E-03 3.52641732E-03 3.75155002E-01 4.59526610E-03 2.39359163E-03 1.73235407E-01 Cartesian Gradient R N= 6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mulliken Charges R N= 2 2.58566650E-01 -2.58566650E-01