Cu1COTDm1 SP RTD-B3LYP-FC LANL2DZ Number of atoms I 3 Charge I -1 Multiplicity I 1 Number of electrons I 34 Number of alpha electrons I 17 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 22 22 0 0 0 110 1 218 -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 0 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 2.289109945190739E+00 SCF Energy R -3.094485889460492E+02 CIS Energy R -3.059743460152691E+02 Total Energy R -3.059743460152691E+02 Post-SCF wavefunction norm R 1.000000000000000E+00 RMS Density R 8.967129777282072E-10 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 -4.15618996E+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 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 -1 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 -4.15618996E+00 2.18640369E+00 -1.73883339E+00 -4.15618996E+00 2.18640369E+00 -1.73883339E+00 -4.15618996E+00 2.18640369E+00 -1.73883339E+00 -4.15618996E+00 2.18640369E+00 -1.73883339E+00 -4.15618996E+00 2.18640369E+00 -1.73883339E+00 -4.15618996E+00 2.18640369E+00 -1.73883339E+00 -4.15618996E+00 2.18640369E+00 -1.73883339E+00 -4.15618996E+00 2.18640369E+00 -1.73883339E+00 -2.88831789E+00 -3.45366348E-02 9.38256584E-01 -2.88831789E+00 -3.45366348E-02 9.38256584E-01 -2.88831789E+00 -3.45366348E-02 9.38256584E-01 -2.88831789E+00 -3.45366348E-02 9.38256584E-01 -2.88831789E+00 -3.45366348E-02 9.38256584E-01 -1.53788558E+00 -1.79495448E+00 1.21348386E+00 -1.53788558E+00 -1.79495448E+00 1.21348386E+00 -1.53788558E+00 -1.79495448E+00 1.21348386E+00 -1.53788558E+00 -1.79495448E+00 1.21348386E+00 -1.53788558E+00 -1.79495448E+00 1.21348386E+00 Alpha Orbital Energies R N= 40 -1.90386555E+01 -1.01195701E+01 -4.09859670E+00 -2.61229391E+00 -2.60274748E+00 -2.59999614E+00 -9.57436314E-01 -3.75135198E-01 -2.72031623E-01 -2.65729265E-01 -2.29284467E-01 -7.97515894E-02 -7.96992358E-02 -7.21208641E-02 -7.18827482E-02 -6.58817992E-02 4.18610064E-02 1.11524764E-01 1.17918812E-01 1.44512798E-01 1.52990164E-01 1.56062990E-01 2.46245857E-01 2.68858503E-01 2.81637688E-01 3.71303935E-01 4.83158538E-01 4.97808563E-01 6.70671024E-01 8.00172116E-01 8.40367512E-01 8.69190036E-01 9.06770814E-01 1.00656312E+00 1.00766139E+00 1.09511452E+00 1.11188957E+00 1.24931502E+00 1.83765770E+00 2.71385704E+00 Alpha MO coefficients R N= 1600 1.90791935E-04 2.55499381E-04 -1.00588770E-04 -7.74076877E-06 1.07501572E-05 -4.38454526E-06 -1.09120865E-04 9.33710883E-05 1.85850098E-04 -8.61936331E-05 1.28681678E-04 -8.70449928E-05 -9.14664048E-06 1.12319846E-05 -1.29038171E-05 -4.86430248E-06 -1.00059289E-05 6.08518896E-05 -8.58235425E-05 1.06628415E-04 4.20493419E-05 9.36001680E-05 8.58310404E-05 -4.37731378E-05 2.34177940E-03 -4.88267543E-05 7.06631947E-05 -3.98037870E-05 9.61030631E-04 -1.25158166E-03 1.90675932E-04 9.98812782E-01 6.71640685E-03 -4.93154317E-03 -1.01168913E-03 1.32681661E-03 -2.40239862E-04 9.81716171E-04 -1.27805510E-03 1.92865212E-04 9.99278306E-04 1.57000533E-03 8.75561882E-04 4.84152661E-05 -8.42446959E-05 9.98239458E-05 7.83325806E-04 -1.32543314E-03 1.45505962E-03 -6.76411781E-05 1.32329995E-04 -2.01761026E-04 -2.51415505E-05 1.54931629E-05 -1.47033692E-05 -8.33353518E-06 -2.24542522E-05 1.92406312E-04 9.87911600E-05 -2.17621302E-04 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-4.63654442E-03 -1.08987358E-03 2.09233112E-01 1.66571001E-01 3.91261796E-02 1.30358784E-02 1.03850770E-02 2.43538136E-03 -1.09795996E-01 -3.60142323E-01 -2.28740954E-01 -2.88052368E-01 1.31275991E-01 2.14509167E-01 7.04553711E-01 4.45669929E-01 5.73052894E-01 -2.58844224E-01 5.78769351E-06 7.10284439E-06 -2.68131324E-05 -3.69367585E-02 -2.94004887E-02 -6.88916874E-03 -5.33514445E-01 -4.24787118E-01 -9.97540261E-02 -4.73379487E-06 3.71701640E-05 2.33999542E-06 -1.89482396E-01 -1.50841221E-01 -3.54499293E-02 4.79142464E-01 3.81490959E-01 8.96165491E-02 -1.00037798E-03 -1.17507351E-02 -2.52101691E-02 8.30527086E-03 -9.94907447E-03 -2.05334920E-03 -1.60077262E-01 1.76912748E-01 1.02888890E-01 1.01956834E-02 -1.92403431E-02 2.74241535E-02 -4.44203604E-01 1.19122893E-01 -3.04188519E-02 -7.50088593E-02 -2.62306172E-01 8.74763887E-01 -2.30615864E-01 5.52101072E-02 1.47105401E-01 5.17933765E-01 -2.99416605E-02 -9.50583354E-02 1.45165972E-01 1.02423862E-01 -1.16555672E-01 -5.13933190E-02 2.67043569E-01 -2.64561789E-01 -3.02004509E-01 3.07154534E-02 -2.36443430E-01 -3.18240311E-02 1.75765161E-01 -2.30373935E-01 4.08859494E-02 -2.41607014E-01 2.85850808E-01 7.53076288E-02 8.73805210E-02 4.41790861E-02 -2.44560971E-01 1.26011231E-02 -2.19238972E-02 2.59652147E-02 -1.27442499E-01 2.41111952E-01 -3.45101938E-01 1.01516803E-02 -2.03330458E-02 3.22860800E-02 1.79564467E-01 2.10372385E-01 -3.85790749E-01 -1.05543221E-01 -1.76485773E-01 -4.04458682E-01 -4.66516179E-01 8.57049185E-01 2.33217525E-01 3.86992118E-01 -4.34837428E-02 3.13454465E-01 1.68923461E-01 -2.68399580E-01 4.31444418E-01 -4.01926601E-01 3.15757749E-02 -1.13446764E-01 3.14055239E-01 -1.09369628E-03 -4.89715755E-02 1.73611231E-01 -1.00289128E-01 8.69568375E-02 1.65916361E-01 9.96530069E-03 6.01372824E-02 -3.09212736E-01 3.22429839E-01 6.44823841E-01 -3.25703605E-02 1.04960990E-02 -1.68814769E-02 1.57576954E-02 3.60565030E-01 -5.24096798E-01 3.03645564E-01 -2.78812193E-02 5.43671618E-02 -8.24002423E-02 4.16920358E-02 -5.11830755E-02 5.96921702E-02 2.31017836E-02 4.92111899E-02 -1.23220536E-01 1.92494450E-01 -2.42627056E-01 -9.27934777E-02 -2.01545007E-01 -1.62121309E-02 9.65337612E-02 -2.77452370E+00 -2.68703854E-01 3.43757921E-01 -2.69902868E-02 -5.29596005E-01 5.45176910E-01 5.10214854E-01 8.51103126E-02 -1.94552776E+00 3.68322686E+00 -3.72765215E-02 3.81471090E-02 3.68769002E-02 -5.66697174E-01 7.95547521E-01 -3.57322454E-01 1.72161072E+00 3.04101779E+00 -5.29136868E-01 3.38617162E-02 -5.64861422E-02 5.94525325E-02 7.10771737E-01 -1.28981264E+00 1.69128211E+00 -2.47584183E-01 4.37333009E-01 -5.38259765E-01 -5.20954486E-02 -4.34186356E-02 8.20781120E-02 1.85139052E-02 2.09542952E-02 2.29974680E-01 2.28440775E-01 -4.21093458E-01 -1.03291727E-01 -1.41360493E-01 2.66960297E-02 9.67175453E-01 -2.44311944E+00 -1.12232293E-02 2.37543298E-02 -4.11283601E-02 1.12295068E+00 -1.91027436E+00 2.12926293E+00 -1.23478899E-02 6.50815090E-01 -1.50183794E+00 1.31600062E-02 -6.24993115E-02 1.95718788E-01 1.07636735E-01 5.77304341E-02 -8.21173412E-01 Total SCF Density R N= 820 2.00657688E+00 1.43071821E-02 4.24977201E-01 3.34903612E-03 4.62875568E-01 5.72488185E-01 -1.89960417E-03 -1.04304738E-02 1.58718314E-03 1.99228954E+00 2.85450518E-03 1.33792691E-02 -8.28509969E-03 -1.41872671E-03 1.99434526E+00 -1.99738999E-03 -1.19384500E-03 2.67911351E-02 2.09286577E-03 -4.31039856E-03 1.99871341E+00 -2.42641181E-03 1.17506314E-02 4.24419297E-03 3.13430280E-02 4.99185689E-03 -6.01942682E-03 2.68284113E-03 4.40104085E-03 -1.27689674E-02 3.10557458E-03 5.11843554E-03 2.49455133E-02 1.20034639E-02 -3.31602359E-03 8.17320655E-03 -5.76486004E-03 -8.48800838E-03 -3.59480898E-02 -6.55798622E-03 1.26798066E-02 1.52692163E-02 5.09465786E-03 -1.28315671E-02 2.83877558E-02 -4.44036176E-04 -5.58913965E-02 -6.87786352E-02 -1.17657171E-02 7.70641776E-04 -3.95500003E-03 -2.15003640E-04 -3.02429555E-03 1.09217801E-02 1.17660423E-02 1.00034892E-03 1.10321134E-01 1.36781392E-01 -1.74301299E-04 -1.35600847E-02 8.03587406E-03 -7.02883166E-04 5.34007413E-03 -2.14590529E-02 -2.12501788E-02 4.27663137E-02 -1.88478821E-03 -1.70860610E-01 -2.14611085E-01 6.85300325E-05 2.98267821E-03 -2.49578563E-02 1.03424725E-03 -9.03903530E-03 3.23845682E-02 3.27140219E-02 -6.43581356E-02 1.00056499E-01 -1.94978648E-03 4.60404659E-04 2.36482570E-02 3.37980152E-03 -1.00222826E-02 9.96385871E-03 -6.26599194E-03 2.72940992E-02 -4.52587189E-02 -1.29589491E-02 2.56313295E-02 -7.61693863E-02 1.52209599E+00 -7.53575611E-04 -4.59872728E-02 -9.18494256E-02 -8.23829718E-03 -1.42931132E-03 2.21181638E-03 8.30466672E-03 2.61868499E-02 -3.67125791E-02 -2.51018087E-02 8.24028327E-03 -2.18783283E-02 -2.24005621E-03 1.47708109E+00 1.58150783E-03 6.93857469E-02 1.29878925E-01 -1.05969833E-03 -3.75562858E-03 -8.92212069E-03 2.16785508E-02 -2.54975078E-02 7.51803734E-02 1.24311823E-02 -4.54499336E-02 5.37513884E-02 -1.28719191E-02 2.20553433E-02 1.46634088E+00 7.83366111E-05 2.28564854E-02 4.53954736E-02 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1.31516276E-02 -3.68348465E-04 1.57944517E-01 2.21087214E-03 1.60993148E-02 3.56530463E-02 8.41331077E-04 -2.95265566E-03 -9.71851420E-04 6.76734588E-03 -7.91095759E-03 2.45037141E-02 5.05085897E-03 -1.67856985E-02 2.00270653E-02 -2.01539523E-03 8.60429794E-03 4.76341140E-01 -1.16999330E-02 -1.19858199E-02 8.24988952E-04 2.59754965E-03 1.55390266E-01 4.74755256E-04 4.91209216E-03 1.21242737E-02 -2.46714812E-04 -1.57989627E-03 -7.40477310E-05 3.25557283E-03 -8.32927193E-04 5.94986220E-03 -2.01563857E-03 -7.14259939E-03 2.82320990E-03 -3.92198161E-03 -3.40536632E-03 -1.18920186E-02 4.91710511E-01 -1.89143793E-03 -6.44150507E-04 -3.39295921E-04 -3.24225207E-03 1.61322807E-01 3.86972825E-04 9.43778183E-03 2.48601295E-02 1.79202105E-03 -1.45622218E-03 9.67609153E-04 6.85264159E-04 -5.11004799E-03 6.27585311E-03 5.81409626E-03 -4.01996450E-03 2.01202026E-03 -3.92588572E-03 1.33676116E-02 -1.08445215E-02 -1.90296049E-03 4.89268415E-01 -7.10535983E-04 3.70076019E-03 -3.36123448E-03 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-1.33553314E-02 -4.74048495E-02 -2.82774366E-02 8.90485557E-03 -3.12872987E-03 -4.59535572E-03 -1.47752396E-02 -2.17012907E-01 4.34780310E-01 6.03608127E-01 4.57882888E-03 -2.31331782E-03 6.75891479E-02 3.33243983E-03 -1.93838326E-02 2.93553078E-02 -6.14833889E-03 2.79866419E-02 -6.31963300E-02 -1.80125226E-02 4.59334328E-02 -6.22783831E-02 1.54691793E-02 9.25497075E-02 3.30609768E-02 6.94294672E-02 -4.41740739E-02 3.99705246E-03 3.07000354E-02 7.37010200E-03 2.14550625E-02 -1.67313529E-02 3.37436728E-02 -4.81992877E-02 -2.44020289E-01 4.32968947E-01 -7.72927361E-03 5.52793263E-02 -3.64226804E-02 -1.42117901E-02 1.99252385E-02 -3.70046613E-02 1.46851953E-02 -3.16174178E-02 7.44823703E-02 2.33237302E-02 -3.51554227E-02 5.44159190E-02 2.81531698E-02 7.22719954E-02 2.18046520E-02 5.51598390E-02 -3.40103363E-02 7.87853907E-03 2.01053365E-02 1.07857018E-02 1.93414213E-02 -7.78704995E-03 -4.09051030E-02 5.69298032E-02 2.91723101E-01 -1.64087963E-01 5.07692279E-01 8.42632518E-03 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