Cu2CO04 Freq RB3LYP LANL2DZ Number of atoms I 4 Charge I 0 Multiplicity I 1 Number of electrons I 52 Number of alpha electrons I 26 Number of beta electrons I 26 Number of basis functions I 62 Number of independant functions I 62 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 17 13 1002 0 0 100 6 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 26 Highest angular momentum I 2 Largest degree of contraction I 7 Number of primitive shells I 66 Pure/Cartesian d shells I 0 Pure/Cartesian f shells I 0 Virial Ratio R 2.375178677119670E+00 SCF Energy R -5.055805598931972E+02 Total Energy R -5.055805598931972E+02 RMS Force R 1.610284095802209E-04 RMS Density R 5.760764822652059E-09 Atomic numbers I N= 4 29 29 6 8 Nuclear charges R N= 4 1.90000000E+01 1.90000000E+01 6.00000000E+00 8.00000000E+00 Current cartesian coordinates R N= 12 -8.39531273E-01 1.09510865E+00 -2.58510215E-02 -8.53371007E-01 -5.19801929E+00 2.08735849E-02 1.11261240E+00 -2.05630441E+00 -8.22642322E-02 3.41657898E+00 -2.06223923E+00 -1.78211887E-01 Atom Types C N= 4 Int Atom Types I N= 4 0 0 0 0 Force Field I 0 MM charges R N= 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Integer atomic weights I N= 4 63 63 12 16 Real atomic weights R N= 4 6.29295992E+01 6.29295992E+01 1.20000000E+01 1.59949146E+01 Atom residue info I N= 4 0 0 0 0 Atom fragment info I N= 4 0 0 0 0 Atom residue num I N= 4 0 0 0 0 Nuclear spins I N= 4 3 3 0 0 Nuclear ZEff R N= 4 -1.76900000E+01 -1.76900000E+01 -3.60000000E+00 -5.60000000E+00 Nuclear QMom R N= 4 -2.20000000E+01 -2.20000000E+01 0.00000000E+00 0.00000000E+00 Nuclear GFac R N= 4 2.22330000E+00 2.22330000E+00 0.00000000E+00 0.00000000E+00 MicOpt I N= 4 -1 -1 -1 -1 Constraint Structure R N= 12 -8.39531273E-01 1.09510865E+00 -2.58510215E-02 -8.53371007E-01 -5.19801929E+00 2.08735849E-02 1.11261240E+00 -2.05630441E+00 -8.22642322E-02 3.41657898E+00 -2.06223923E+00 -1.78211887E-01 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= 4 0 0 0 0 Atom Modifiers I N= 4 0 0 0 0 Atom Modified Types C N= 4 Int Atom Modified Types I N= 4 0 0 0 0 Link Atoms I N= 4 0 0 0 0 Atom Modified MM Charges R N= 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Link Distances R N= 16 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 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 MxBond I 3 NBond I N= 4 1 1 3 1 IBond I N= 12 3 0 0 3 0 0 1 2 4 3 0 0 RBond R N= 12 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 0.00000000E+00 0.00000000E+00 Shell types I N= 26 0 0 0 1 1 1 -2 -2 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= 26 3 4 1 3 1 1 4 1 3 4 1 3 1 1 4 1 7 2 1 4 1 7 2 1 4 1 Shell to atom map I N= 26 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 Primitive exponents R N= 66 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 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= 66 -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 -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= 78 -8.39531273E-01 1.09510865E+00 -2.58510215E-02 -8.39531273E-01 1.09510865E+00 -2.58510215E-02 -8.39531273E-01 1.09510865E+00 -2.58510215E-02 -8.39531273E-01 1.09510865E+00 -2.58510215E-02 -8.39531273E-01 1.09510865E+00 -2.58510215E-02 -8.39531273E-01 1.09510865E+00 -2.58510215E-02 -8.39531273E-01 1.09510865E+00 -2.58510215E-02 -8.39531273E-01 1.09510865E+00 -2.58510215E-02 -8.53371007E-01 -5.19801929E+00 2.08735849E-02 -8.53371007E-01 -5.19801929E+00 2.08735849E-02 -8.53371007E-01 -5.19801929E+00 2.08735849E-02 -8.53371007E-01 -5.19801929E+00 2.08735849E-02 -8.53371007E-01 -5.19801929E+00 2.08735849E-02 -8.53371007E-01 -5.19801929E+00 2.08735849E-02 -8.53371007E-01 -5.19801929E+00 2.08735849E-02 -8.53371007E-01 -5.19801929E+00 2.08735849E-02 1.11261240E+00 -2.05630441E+00 -8.22642322E-02 1.11261240E+00 -2.05630441E+00 -8.22642322E-02 1.11261240E+00 -2.05630441E+00 -8.22642322E-02 1.11261240E+00 -2.05630441E+00 -8.22642322E-02 1.11261240E+00 -2.05630441E+00 -8.22642322E-02 3.41657898E+00 -2.06223923E+00 -1.78211887E-01 3.41657898E+00 -2.06223923E+00 -1.78211887E-01 3.41657898E+00 -2.06223923E+00 -1.78211887E-01 3.41657898E+00 -2.06223923E+00 -1.78211887E-01 3.41657898E+00 -2.06223923E+00 -1.78211887E-01 Alpha Orbital Energies R N= 62 -1.91854761E+01 -1.02958301E+01 -4.30950540E+00 -4.30949318E+00 -2.82282398E+00 -2.82279431E+00 -2.81400726E+00 -2.81397971E+00 -2.81304769E+00 -2.81303467E+00 -1.08595803E+00 -5.45076123E-01 -4.32830267E-01 -4.19454527E-01 -4.10044154E-01 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-4.80426295E-05 1.34242425E-04 -4.42472070E-07 4.36829615E-04 3.58018365E-02 1.09780017E-03 -1.93198863E-04 -6.68049557E-02 7.78530857E-04 9.41753983E-05 -2.23293857E-04 -3.10101618E-04 6.68097438E-04 4.69609151E-01 -1.15807745E-03 4.54446757E-04 2.44447946E-01 4.85221519E-05 5.95389781E-04 -1.37875183E-06 -3.36981078E-04 -1.02681072E-04 -6.22299059E-03 3.29559478E-04 7.51492557E-04 7.45440711E-03 -3.81360931E-04 1.83142464E-04 2.66005831E-03 2.16976103E-03 -4.12616665E-02 8.29441744E-02 -2.71461554E-03 4.00587436E-03 5.39974743E-04 -1.24672896E-02 2.83655080E-02 -8.07734701E-04 1.20859635E-03 -1.57148116E-04 -1.75848677E-03 -1.63984778E-03 -5.43202922E-04 -1.84618312E-04 -6.22092855E-03 9.14097716E-04 -1.27812417E-04 7.47750106E-03 -1.58648926E-04 -1.57886736E-04 2.70031720E-03 4.73477144E-03 -4.15217319E-02 -8.26531844E-02 -1.27880932E-03 -5.30606266E-03 1.43389430E-03 -1.25622245E-02 -2.82731280E-02 -2.01396589E-04 -1.70960913E-03 -9.23134129E-04 2.76211980E-03 -3.51009664E-04 1.27928497E-02 1.09798411E-03 1.87466499E-01 -1.41920160E-04 7.82151650E-04 3.84109107E-02 1.73088002E-03 -4.02073688E-03 -5.05580625E-03 4.57744179E-03 -1.15638973E-03 3.15406575E-01 3.07527059E-03 -8.24616880E-04 1.34427155E-01 Cartesian Gradient R N= 12 1.89001432E-05 -3.68318612E-06 1.17340941E-05 1.11240548E-05 6.62070242E-06 2.97208186E-05 -4.06606207E-04 1.36585575E-09 7.48512997E-06 3.76582009E-04 -2.93888212E-06 -4.89400427E-05 Cartesian Force Constants R N= 78 3.74849262E-02 -3.99737369E-02 6.71646559E-02 -1.16257905E-03 1.04565015E-03 4.09180719E-03 9.38159596E-04 1.81585630E-03 1.01798324E-04 3.78043060E-02 -1.83573386E-03 -3.64638295E-03 1.28721012E-04 4.00423956E-02 6.68272072E-02 1.28527496E-04 -1.90884506E-05 3.73431763E-03 -1.79011401E-03 -1.87502181E-03 4.13428654E-03 -1.70531796E-02 2.40747479E-02 1.83882685E-05 -1.72277582E-02 -2.42215160E-02 4.09236641E-04 7.43902278E-01 2.75079615E-02 -6.01316632E-02 -6.65115134E-04 -2.76620749E-02 -5.99348090E-02 1.24608272E-03 -1.61574902E-03 1.46298195E-01 -1.08818755E-05 -5.16839038E-04 -1.40797182E-02 4.30968820E-04 1.10161861E-03 -1.41083085E-02 -2.90308427E-02 -5.28782941E-04 5.29058880E-02 -2.13699062E-02 1.40831326E-02 1.04239247E-03 -2.15147074E-02 -1.39851457E-02 1.25234987E-03 -7.09621341E-01 1.76986246E-03 2.86107558E-02 7.52505954E-01 1.43015093E-02 -3.38660981E-03 -5.09256025E-04 -1.41961770E-02 -3.24601530E-03 6.48027534E-04 1.76251713E-03 -2.62317224E-02 -5.59966362E-05 -1.86784944E-03 3.28643475E-02 1.04493345E-03 -5.09722669E-04 6.25359340E-03 1.25734689E-03 6.44682217E-04 6.23970433E-03 2.86032178E-02 -5.21846558E-05 -2.47178613E-02 -3.09054982E-02 -8.27748917E-05 1.22245636E-02 Dipole Moment R N= 3 -1.15360577E+00 2.94542100E-03 4.71189008E-02 Dipole Derivatives R N= 36 1.94398423E-01 1.79109562E-01 1.27678645E-03 1.68221562E-01 -1.65269318E-01 -3.57786853E-03 1.24425597E-03 -4.18186336E-03 2.57800378E-01 1.92888540E-01 -1.80768662E-01 4.04171817E-03 -1.69704833E-01 -1.63485737E-01 1.01843134E-02 3.77823261E-03 1.04605886E-02 2.57424949E-01 1.49231847E+00 -2.48266183E-03 -7.96627013E-02 -2.66303487E-03 6.16099757E-01 -8.08577767E-03 -8.08941997E-02 -7.50198318E-03 -4.51243684E-01 -1.87960544E+00 4.14176287E-03 7.43441987E-02 4.14630480E-03 -2.87344715E-01 1.47933336E-03 7.58717066E-02 1.22327097E-03 -6.39816719E-02 Polarizability R N= 6 8.06399948E+01 3.03115951E-01 2.23987096E+02 -8.50647483E-01 -1.25501102E+00 5.91827433E+01 Polarizability Derivatives R N= 72 -9.53470022E+00 2.22299779E+01 -6.58941445E+00 -2.68054161E-02 1.95123741E-01 -2.62127764E+00 2.65676856E+00 -1.75410929E+00 3.47780385E+01 5.38204149E-02 4.14186372E-02 4.28844466E+00 7.70021270E-02 1.51513734E-01 3.90424744E-01 -3.59203589E+00 2.62338399E+01 -1.53734688E-02 -9.74264902E+00 -2.22217711E+01 -6.54852744E+00 3.03241021E-01 -1.36332971E-01 -2.63542844E+00 -2.62970897E+00 -1.80038733E+00 -3.47314469E+01 -8.14695198E-02 1.05980719E-01 -4.27435885E+00 1.15320927E-01 -1.78020477E-01 1.27583623E-01 -3.70447501E+00 -2.62165971E+01 8.28014031E-01 1.10451263E+01 1.69988841E-01 7.85528202E+01 6.54411277E-01 -4.15546531E-01 2.28388538E+01 1.21428380E-02 8.11937130E+00 -2.35161694E-01 -3.29407470E-02 -3.38927116E-01 -5.38475401E-02 -1.18062491E-01 -3.74834772E-02 -3.23476984E+00 4.05675668E+00 7.62714755E-03 -1.27958312E+00 8.23222292E+00 -1.78195602E-01 -6.54148783E+01 -9.30846882E-01 3.56755761E-01 -1.75821477E+01 -3.92024270E-02 -4.56487467E+00 1.88570090E-01 6.05898519E-02 1.91527760E-01 3.97617303E-02 -7.42605625E-02 6.39902204E-02 2.71676148E+00 3.23975422E+00 -2.48699214E-02 4.66942562E-01 HyperPolarizability R N= 10 -8.20281425E+02 -5.72887140E+00 -1.72195664E+03 1.30709108E+01 9.63956132E+00 1.08060081E+01 7.01114592E+01 -2.92867027E+02 -1.78404164E-01 3.61125390E+01 QEq coupling tensors R N= 24 4.56620716E-02 1.17254860E-01 -8.83560689E-02 -2.53516306E-03 -3.05456460E-03 4.26939973E-02 4.45414532E-02 -1.17614324E-01 -8.68920294E-02 -7.93809457E-04 5.00011631E-03 4.23505761E-02 2.85133597E-01 -4.76283870E-04 1.50231731E-01 -3.03907817E-02 -4.28443212E-03 -4.35365327E-01 -4.20053667E-01 3.81044869E-03 1.24951861E+00 -1.41074432E-02 -1.54247536E-02 -8.29464948E-01 Mulliken Charges R N= 4 1.99741932E-01 2.00508051E-01 -2.35182064E-01 -1.65067918E-01