CuCO1 FOpt UB3LYP LANL2DZ Number of atoms I 3 Charge I 0 Multiplicity I 2 Number of electrons I 33 Number of alpha electrons I 17 Number of beta electrons I 16 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 Info1-9 I N= 9 20 20 0 0 0 100 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 2.287938632736363E+00 SCF Energy R -3.094198623078998E+02 Total Energy R -3.094198623078998E+02 S**2 R 7.546188695729619E-01 S**2 after annihilation R 7.500056852966890E-01 RMS Force R 4.023107905742364E-05 RMS Density R 2.589031693673878E-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 -2.18692777E+00 8.60637484E+00 -6.35132547E+00 -9.19055701E-01 6.38543451E+00 -3.67423549E+00 4.31376610E-01 4.62501667E+00 -3.39900822E+00 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 -2.18692777E+00 8.60637484E+00 -6.35132547E+00 -9.19055701E-01 6.38543451E+00 -3.67423549E+00 4.31376610E-01 4.62501667E+00 -3.39900822E+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 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 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 3 1 2 0 RBond R N= 6 1.00000000E+00 0.00000000E+00 2.00000000E+00 1.00000000E+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 -2.18692777E+00 8.60637484E+00 -6.35132547E+00 -2.18692777E+00 8.60637484E+00 -6.35132547E+00 -2.18692777E+00 8.60637484E+00 -6.35132547E+00 -2.18692777E+00 8.60637484E+00 -6.35132547E+00 -2.18692777E+00 8.60637484E+00 -6.35132547E+00 -2.18692777E+00 8.60637484E+00 -6.35132547E+00 -2.18692777E+00 8.60637484E+00 -6.35132547E+00 -2.18692777E+00 8.60637484E+00 -6.35132547E+00 -9.19055701E-01 6.38543451E+00 -3.67423549E+00 -9.19055701E-01 6.38543451E+00 -3.67423549E+00 -9.19055701E-01 6.38543451E+00 -3.67423549E+00 -9.19055701E-01 6.38543451E+00 -3.67423549E+00 -9.19055701E-01 6.38543451E+00 -3.67423549E+00 4.31376610E-01 4.62501667E+00 -3.39900822E+00 4.31376610E-01 4.62501667E+00 -3.39900822E+00 4.31376610E-01 4.62501667E+00 -3.39900822E+00 4.31376610E-01 4.62501667E+00 -3.39900822E+00 4.31376610E-01 4.62501667E+00 -3.39900822E+00 Alpha Orbital Energies R N= 40 -1.90104904E+01 -1.02338416E+01 -4.30814607E+00 -2.83006009E+00 -2.82906878E+00 -2.82755860E+00 -1.17978377E+00 -7.69420707E-01 -4.90159480E-01 -4.62477101E-01 -3.67829201E-01 -3.02295808E-01 -3.01247669E-01 -3.01184712E-01 -3.00963956E-01 -2.97704060E-01 -2.75025243E-01 -9.52791400E-02 -4.20598877E-02 1.95551381E-01 5.53160802E-01 6.25365549E-01 6.85098569E-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 Beta Orbital Energies R N= 40 -1.90076746E+01 -1.02293584E+01 -4.30724126E+00 -2.82943955E+00 -2.82827494E+00 -2.82790129E+00 -1.09263383E+00 -7.62826038E-01 -5.58092681E-01 -5.14666115E-01 -4.59021517E-01 -3.02443331E-01 -3.01599307E-01 -3.00290914E-01 -2.98828361E-01 -2.98777738E-01 -3.49512174E-02 5.98764199E-02 8.22265274E-02 3.18938124E-01 4.60419552E-01 5.05610076E-01 5.86951431E-01 5.48650833E-02 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 -1.53644693E-03 -1.46552029E-03 -4.96228964E-04 -1.32419351E-04 2.56249990E-04 -3.83007711E-04 9.24558324E-04 -8.00727584E-04 -1.53368207E-03 -6.09412538E-06 4.42660328E-06 1.37332313E-05 -8.01059373E-04 6.48392541E-05 1.56142086E-04 -7.73887957E-05 -3.90376738E-04 -2.85651131E-04 2.31211404E-05 5.56789734E-05 -2.75962029E-05 -1.39205108E-04 2.86534078E-03 -2.24792273E-03 -8.24732625E-03 -7.01764216E-03 9.17151041E-03 -1.52961185E-03 -6.09436842E-03 7.92468713E-03 -1.15733179E-03 1.02014178E+00 -5.58527511E-02 -4.91713715E-02 -1.48410461E-03 1.94755027E-03 -3.57298799E-04 -2.81759836E-03 3.67330684E-03 -5.75514937E-04 -2.13303793E-03 -9.80582990E-03 -3.37293172E-03 6.45834639E-04 -1.15439905E-03 1.46194930E-03 -5.69931405E-03 9.53761829E-03 -1.01357005E-02 3.85913829E-05 -6.41387491E-05 6.67466105E-05 -8.42261708E-04 -1.81213081E-03 3.04577624E-03 8.92540414E-04 1.59055520E-03 -3.00343542E-04 -6.46190821E-04 1.08609855E-03 3.18272511E-04 5.67178798E-04 1.01452737E+00 -3.09809559E-02 -2.03401585E-02 5.30919562E-03 -6.51467544E-03 -6.47923129E-04 2.20729972E-03 -1.84000452E-03 -3.96659170E-03 5.24224370E-03 -1.01231734E-02 -1.46134931E-02 1.75077474E-02 -2.28127512E-02 3.52445794E-03 1.28001371E-02 -1.68741621E-02 3.40891672E-03 1.00780732E+00 1.07442564E-03 -5.45055547E-03 9.95570419E-04 -1.74770635E-03 2.11813142E-03 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4.41304650E-03 2.67009307E-01 3.08355517E-03 5.22361263E-01 6.32192178E-03 -2.93563823E-04 9.63385060E-03 -2.01504303E-02 -1.01710757E+00 6.18542641E-02 -2.16324421E-03 5.89014903E-02 -1.44959858E-02 -1.03676493E-01 8.78476443E-01 2.41793719E-02 3.19575538E-02 -1.05566240E-01 2.43227174E-01 3.58888824E-01 -4.26271562E-01 2.07933095E-03 5.56572130E-02 -2.06644982E-01 1.92154034E-02 2.85219732E-02 -1.26906737E-02 -7.47033031E-02 -2.27004295E-01 1.50856418E-01 8.70271287E-02 1.79766567E-01 1.54967673E-01 -1.20728476E-02 7.58773130E-03 1.67364964E-02 3.11177088E-01 -3.15964258E-01 7.22093078E-02 1.73569401E-02 1.41072202E-02 -4.19721087E-03 1.15441780E-02 1.05580929E-02 -1.61209604E-02 -4.78196810E-03 5.62528157E-01 -3.79609471E-02 5.33148661E-02 -4.56148030E-02 -9.53965965E-03 -1.06834622E+00 1.44246145E-02 9.45692114E-02 -8.62898653E-01 -3.11782227E-02 2.13983744E-03 1.08963129E-01 -3.08126217E-01 9.46947459E-02 2.72824353E-01 -3.88193978E-03 -1.46433558E-01 5.38322604E-01 -2.22579131E-02 1.01677702E-02 -1.32940927E-02 7.86871301E-04 1.36469594E-01 -8.11871359E-02 -3.76283258E-01 -6.71389874E-01 2.42523566E-01 4.79979302E-03 -1.76035970E-02 -2.75357617E-02 -1.44176224E-01 3.55170897E-01 -2.85294813E-01 1.04059244E-01 -3.50494437E-01 9.70618084E-02 5.29966131E-01 -2.63263988E-02 7.55488344E-02 6.50573613E-03 -1.86235284E-03 -1.03166878E+00 2.80418246E-02 -1.00513452E-01 -2.29212860E-02 -1.45510743E-02 -5.10145998E-03 -5.31255877E-02 -6.01294480E-02 -6.20742117E-02 7.11853026E-02 -5.98606642E-02 -4.48119345E-01 7.89478239E-01 -1.25487386E-01 -5.03351627E-03 -2.52661992E-01 8.63154277E-01 -1.58686676E-02 4.27262478E-02 -1.26854056E-02 -1.09523718E-01 4.33927376E-02 -3.09831798E-03 -6.34798369E-01 -1.19693562E+00 3.49709273E-01 6.04440665E-03 -5.98332242E-03 -4.47833663E-02 -3.32417338E-01 6.57384435E-01 -4.33819737E-01 4.51642230E-02 1.10503134E-01 3.60662164E-01 2.04735984E-02 -8.77543195E-02 -4.79308039E-01 6.85322526E-04 1.02159293E-02 -6.80921715E-02 9.88153117E-02 1.00023050E+00 6.45074630E-02 4.55941998E-02 -2.14378299E-02 -1.53866295E-01 1.13294600E+00 -2.01674986E-02 4.53134659E-02 -1.78492496E-01 -4.13609419E-01 2.67582482E-01 -6.86172799E-01 1.09094808E-03 -1.44885643E-02 2.18705107E-02 -3.14658074E-02 9.45045285E-03 -2.69453216E-02 1.54296590E-01 -4.45426251E-02 2.40628269E-01 9.55817631E-01 1.55821041E+00 5.31994393E-01 3.32489776E-02 -5.59481069E-02 6.04381099E-02 5.04235267E-01 -9.19374541E-01 1.21834378E+00 -3.95783995E-03 7.18823578E-03 -9.44335477E-03 4.32069477E-02 5.28974164E-02 -9.47194171E-02 -2.49012577E-02 -3.84373103E-02 1.54072393E-02 1.88627801E-02 -3.37761588E-02 -8.87958205E-03 -1.37064262E-02 -2.17038284E-02 1.51314027E+00 -3.48049257E+00 -3.17682327E-01 4.41341875E-01 -1.80629801E-01 7.66773486E-01 -1.28009117E+00 1.35061447E+00 3.01435332E-03 8.36011304E-02 -3.10043431E-02 -4.01662269E-02 5.47294006E-02 -1.82734842E-02 -1.79706912E-01 3.05185084E-01 -3.38565955E-01 1.51374540E-01 2.04842901E-01 6.97699434E-02 3.15220994E-03 -5.72761087E-03 7.53250257E-03 -8.96789829E-02 5.28618059E-02 2.54396976E-01 6.49391934E-04 -3.59518626E-04 -1.94123270E-03 5.03743992E-02 -1.18571251E-02 9.27769058E-04 7.66760462E-03 2.80774347E-02 1.79630931E-02 -4.22815249E-03 3.30834754E-04 2.73420423E-03 1.00121804E-02 -3.72343720E-03 8.52318374E-02 9.89462516E-01 2.35678471E-01 -3.02610343E-01 2.83380700E-02 6.73260842E-01 -8.60618414E-01 6.45600147E-02 -8.28133928E-02 1.66037266E+00 -2.98402362E+00 3.36942396E-01 -4.05962231E-01 -7.31336231E-02 -5.73407008E-02 2.08756734E-02 2.17920259E-01 Total SCF Density R N= 820 2.00870450E+00 2.34680717E-02 3.37298301E-01 4.46807648E-03 1.95463376E-01 1.40721968E-01 -2.32386762E-03 -1.40230678E-02 -7.01982010E-04 1.99212044E+00 3.54672151E-03 2.07138742E-02 -1.35461887E-03 -1.37865670E-03 1.99405152E+00 -2.67617357E-03 -1.32138488E-02 9.52146210E-03 1.94441400E-03 -3.97624718E-03 1.99791930E+00 -2.84020359E-03 -6.25996232E-03 -1.01138997E-02 3.16510713E-02 5.33197375E-03 -7.13527589E-03 3.42017915E-03 5.74911910E-03 2.39520456E-02 2.71867517E-02 5.16949613E-03 2.46874039E-02 1.44058288E-02 -5.95023926E-03 1.50969352E-02 -9.29230136E-03 -6.85285478E-02 -6.16888789E-02 -6.44272113E-03 1.35358403E-02 1.13785276E-02 1.13322352E-02 -2.90524241E-02 6.39090691E-02 4.25984158E-04 -3.36928968E-03 -1.05312268E-03 -1.15309641E-02 -8.58548574E-04 7.07170282E-04 1.68707580E-04 -1.16512344E-03 3.14929629E-03 7.63468900E-04 -7.27033738E-04 6.68667999E-03 2.61797895E-03 -1.03314221E-03 -1.04824721E-02 -1.28812962E-03 -6.32923779E-04 1.95847471E-03 -5.67841061E-03 -6.38026320E-04 1.43964672E-03 8.17739710E-04 -1.04538971E-02 -5.51511878E-03 1.45032794E-03 -2.22127625E-03 -1.03793238E-02 8.83398071E-04 -2.83287109E-03 7.16801050E-03 6.65850112E-04 -1.10049998E-03 1.50549978E-03 -2.83734535E-03 -3.99833407E-02 -2.55105264E-02 2.54130397E-03 -6.96534738E-03 7.17499921E-03 -4.95491341E-03 1.97602951E-02 -5.03755395E-02 1.18782052E-05 -1.02305241E-03 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-1.39941052E-03 -1.71831677E-02 -1.11086354E-02 1.76533411E-04 -9.25621796E-04 1.95287210E-03 -1.30982843E-03 5.51964267E-03 -1.41879545E-02 1.25666499E-04 -5.95900808E-04 -5.73467104E-03 4.94048935E-01 -1.19946662E-03 1.29905774E-03 -1.18103794E-03 -3.87335630E-04 1.61689254E-01 -1.41293614E-03 -1.67726443E-02 -2.05124800E-02 -1.14683119E-03 7.08897561E-04 -1.65587366E-04 -1.45738454E-03 5.56779101E-03 -8.37659936E-03 -5.10716030E-03 1.16527872E-03 -3.06552828E-03 -5.19375708E-04 4.91031108E-01 4.56327620E-03 -1.30600681E-03 7.21537597E-03 -1.51499899E-05 1.61790945E-01 2.49501051E-03 3.15640370E-02 3.49483391E-02 7.44361808E-04 -1.35592647E-03 -5.45078840E-04 4.59709711E-03 -8.80432582E-03 1.77307319E-02 1.42283682E-03 -6.63006243E-03 5.42763950E-03 -2.03771126E-05 5.04222814E-03 4.86865480E-01 -6.51716414E-03 -6.67449899E-03 3.43610460E-04 1.09224274E-03 1.60629727E-01 5.32648545E-04 8.13651782E-03 9.98224907E-03 1.76210735E-04 -5.51325713E-04 1.16228666E-04 1.78223094E-03 -1.76832251E-03 3.77412025E-03 -1.63707222E-03 -4.01637136E-03 5.67030140E-04 -2.02683020E-03 -1.80383290E-03 -6.86798248E-03 4.96754859E-01 -1.06467511E-03 -1.91076727E-05 3.82555125E-04 -9.95260734E-04 1.63790489E-01 4.69242831E-04 1.24686821E-02 1.72402681E-02 6.68596431E-04 -8.24571480E-04 8.56430557E-04 1.63026193E-03 -3.46716565E-03 3.35200817E-03 3.84507393E-03 -2.64760070E-03 1.02285594E-03 -2.18153505E-03 7.62814881E-03 -6.14254016E-03 -1.16164625E-03 4.95306904E-01 7.12276573E-05 1.21741611E-03 -1.32129604E-03 -4.43633135E-04 1.63067651E-01 1.02046381E-02 -3.57142620E-02 2.16609379E-02 6.47068560E-03 -1.22795654E-02 1.76852875E-02 -9.59759329E-03 1.84684121E-02 -2.73165799E-02 1.82740705E-03 -2.70222260E-03 1.73483905E-03 1.76127509E-03 -2.89399665E-03 3.91063538E-03 1.63322373E-03 3.93287631E-03 -1.10433564E-03 -3.78698851E-03 6.10290111E-03 1.84554522E-03 3.37260883E-03 2.09286138E+00 -2.10991828E-02 7.06816164E-02 -5.37796460E-02 -1.54156537E-02 2.92602397E-02 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1.23720629E-02 9.01765664E-03 -1.00390320E-04 -1.54792003E-04 8.64311672E-04 -5.09562908E-04 2.53327567E-03 -5.09522502E-03 -3.06502635E-04 3.82672077E-04 -7.09634954E-04 3.00574760E-03 -1.03161345E-04 -1.34539874E-03 -2.60142432E-04 1.11065583E-03 7.90302829E-04 -1.97734286E-04 -6.60199753E-04 -2.82066666E-04 3.46622481E-04 1.72453674E-03 -4.35766888E-03 -6.49386948E-03 3.97060518E-03 -2.82820460E-03 -8.84136618E-03 8.08481588E-04 5.78096084E-05 -5.85946362E-03 -4.91626398E-04 1.01403566E-03 2.27057814E-03 -3.23073821E-03 -4.95398606E-04 7.47693903E-03 -1.99645337E-03 -5.14377751E-04 4.56043180E-03 8.39308054E-02 6.19339378E-02 4.14533066E-04 -2.57573017E-03 8.67252162E-03 -7.44297400E-03 1.97652822E-02 -4.36656626E-02 -1.94609278E-03 3.74135530E-03 -5.69281149E-03 1.80040552E-02 5.18276236E-03 -1.41650030E-02 -2.17681372E-03 2.46539940E-04 3.61904803E-03 2.05465139E-03 -4.46896194E-03 -9.65493657E-04 -7.71103188E-04 1.28977883E-02 -3.06019040E-02 -5.26254425E-02 3.02630358E-02 -2.57018252E-02 -5.22867508E-02 5.21715765E-03 2.87660849E-03 -4.04412910E-02 -1.97606748E-03 5.35859069E-03 1.21119997E-02 -1.95248649E-02 1.36587198E-02 4.34355872E-02 -1.02327084E-02 5.32228570E-03 3.02745910E-02 Cartesian Gradient R N= 9 1.18409141E-06 -2.39318807E-05 -4.94568625E-05 5.28006347E-05 -3.33820817E-05 3.52697144E-05 -5.39847261E-05 5.73139624E-05 1.41871480E-05 Dipole Moment R N= 3 -2.75862870E-01 3.48018400E-01 -6.74609181E-03 Anisotropic Hyperfine tensors R N= 18 7.73397863E-02 -2.68918573E-02 6.12070525E-02 -3.77437822E-02 9.14461181E-02 -1.38546839E-01 -3.30731937E-02 -6.52192324E-02 -6.65437103E-02 -1.56072109E-01 1.45761035E-01 9.96169040E-02 -1.73157501E-01 -8.71031222E-02 -2.27556901E-01 -2.75396042E-01 1.82636810E-01 4.00714402E-01 Isotropic Hyperfine splittings R N= 3 6.14795284E-05 1.75275580E-01 3.43507499E-02 QEq coupling tensors R N= 18 -1.94374747E-03 6.71299602E-02 -9.57989382E-02 -1.38916639E-01 1.57411334E-01 9.77426856E-02 -5.50725615E-02 -4.48425919E-01 1.63377103E-01 -9.14047339E-03 -6.02985246E-02 -1.08304542E-01 -1.88222040E-01 -1.59600276E-01 -1.28223412E-01 -1.02132541E-01 -2.46212822E-02 3.16445452E-01 Mulliken Charges R N= 3 1.04212141E-01 -5.38557006E-03 -9.88265708E-02 NPA Charges R N= 3 1.89962626E-01 2.55703512E-01 -4.45666138E-01 Optimization MaxStp I 100 Optimization Job offset I 0 Optimization Num results per geometry I 2 Optimization Num geometry variables I 9 Optimization Number of geometries I N= 1 0