Cu1CONBOTp1 Freq RB3LYP LANL2DZ Number of atoms I 3 Charge I 1 Multiplicity I 1 Number of electrons I 32 Number of alpha electrons I 16 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 Number of symbols in /Mol/ I 0 Info1-9 I N= 9 19 16 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 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 2.285415409492965E+00 SCF Energy R -3.091707349012739E+02 Total Energy R -3.091707349012739E+02 RMS Force R 3.537770068263048E-06 RMS Density R 1.250046732120317E-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 -2.38855768E-01 -4.31588554E-30 -1.11996311E-02 5.87427721E-01 6.63372845E-31 3.50956473E+00 1.08272057E+00 3.65251269E-30 5.62386876E+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 -2.38855768E-01 -4.31588554E-30 -1.11996311E-02 5.87427721E-01 6.63372845E-31 3.50956473E+00 1.08272057E+00 3.65251269E-30 5.62386876E+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 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 -2.38855768E-01 -4.31588554E-30 -1.11996311E-02 -2.38855768E-01 -4.31588554E-30 -1.11996311E-02 -2.38855768E-01 -4.31588554E-30 -1.11996311E-02 -2.38855768E-01 -4.31588554E-30 -1.11996311E-02 -2.38855768E-01 -4.31588554E-30 -1.11996311E-02 -2.38855768E-01 -4.31588554E-30 -1.11996311E-02 -2.38855768E-01 -4.31588554E-30 -1.11996311E-02 -2.38855768E-01 -4.31588554E-30 -1.11996311E-02 5.87427721E-01 6.63372845E-31 3.50956473E+00 5.87427721E-01 6.63372845E-31 3.50956473E+00 5.87427721E-01 6.63372845E-31 3.50956473E+00 5.87427721E-01 6.63372845E-31 3.50956473E+00 5.87427721E-01 6.63372845E-31 3.50956473E+00 1.08272057E+00 3.65251269E-30 5.62386876E+00 1.08272057E+00 3.65251269E-30 5.62386876E+00 1.08272057E+00 3.65251269E-30 5.62386876E+00 1.08272057E+00 3.65251269E-30 5.62386876E+00 1.08272057E+00 3.65251269E-30 5.62386876E+00 Alpha Orbital Energies R N= 40 -1.95064178E+01 -1.05846434E+01 -4.58937772E+00 -3.10187848E+00 -3.09551154E+00 -3.09551004E+00 -1.42293357E+00 -8.01378804E-01 -7.06071992E-01 -7.06063177E-01 -7.05007601E-01 -5.72048742E-01 -5.72048073E-01 -5.67648572E-01 -5.67647983E-01 -5.50276756E-01 -3.22298827E-01 -2.99137091E-01 -2.99136674E-01 -1.67252542E-01 -1.67248701E-01 -1.20538146E-01 -6.26328385E-02 -5.59517827E-02 -5.58689926E-02 -3.87138780E-02 1.19372410E-01 1.19375663E-01 2.78633322E-01 4.42132860E-01 4.76775949E-01 4.76777815E-01 5.15859539E-01 5.34619648E-01 5.34630276E-01 6.88619982E-01 6.88622090E-01 7.81870571E-01 1.35321233E+00 3.06617886E+00 Alpha MO coefficients R N= 1600 3.45474495E-04 4.53839842E-04 -1.98192102E-04 4.83365779E-07 -1.72040811E-17 2.04301715E-06 6.12387185E-06 2.03672026E-16 2.53370307E-05 -5.29241818E-05 9.12868133E-18 -2.25639159E-04 3.46477379E-05 1.44707752E-05 -4.21910799E-17 1.69669577E-06 -8.70283159E-18 -2.25490203E-04 -9.41682234E-05 1.09973725E-16 -1.10402969E-05 2.37340562E-17 9.39956975E-05 -6.84179027E-05 2.35802088E-03 -7.18442774E-05 1.66995602E-17 -3.06517345E-04 3.80242902E-04 -2.32964525E-16 1.62312771E-03 9.98829063E-01 6.65301682E-03 -4.89319227E-03 -4.66896382E-04 -6.58435585E-17 -1.99317639E-03 3.77670194E-04 1.65199622E-16 1.61228279E-03 1.20970772E-03 1.90278518E-03 9.15745243E-04 4.03374993E-05 -8.80127732E-17 1.71873421E-04 5.53704300E-04 9.52810490E-16 2.35941299E-03 -6.20785847E-05 -7.14227670E-16 -2.64464245E-04 -1.77995614E-05 -7.46873121E-06 1.45979983E-17 -8.79346058E-07 -9.27672429E-18 4.60746083E-04 1.92711689E-04 3.07514135E-17 2.26260749E-05 3.03172392E-17 9.97664883E-01 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-3.22915742E-08 -1.00086548E-01 -7.07261851E-03 5.44038028E-10 1.71115569E-03 1.81845010E-01 -4.22035635E-01 3.38391734E-08 -1.04852231E-01 7.94403203E-09 -3.84777024E-01 8.93065679E-01 -7.16057738E-08 2.21871525E-01 -1.68096185E-08 -5.12378333E-05 2.20593142E-04 -3.99537700E-04 -3.19113605E-02 2.41312644E-09 7.16319120E-03 -9.83946776E-01 7.45306560E-08 2.31084686E-01 2.98974259E-05 -3.28278629E-04 2.92792394E-04 -4.31904069E-01 3.27153131E-08 1.01356712E-01 1.02077767E+00 -7.73221257E-08 -2.39664158E-01 8.67996786E-12 1.50001918E-11 -1.12042481E-11 -9.69738388E-10 -1.35171523E-02 2.29415756E-10 3.14281333E-08 4.37841358E-01 -7.38707702E-09 -5.10865567E-10 -7.26945980E-03 1.36870960E-10 1.34078456E-08 -3.11230644E-08 -4.58883251E-01 -7.73222090E-09 -1.07726857E-01 -2.83704516E-08 6.58593854E-08 9.71027024E-01 1.63617258E-08 2.27951076E-01 -3.90023879E-12 1.57461568E-11 -3.13697501E-11 -2.35115677E-09 -3.27076697E-02 5.31956572E-10 -7.25620877E-08 -1.01070716E+00 1.70350974E-08 2.11169237E-12 -2.37062934E-11 2.25358849E-11 -3.18483020E-08 -4.43631838E-01 7.47787259E-09 7.52729812E-08 1.04852412E+00 -1.76776020E-08 -1.17855827E-01 -1.08001800E-01 2.24141933E-01 -7.08902524E-03 1.10439936E-13 -3.01713159E-02 8.69562481E-02 -2.33146469E-12 3.69292116E-01 -1.05121476E-02 -1.89702338E-12 -4.46906227E-02 -4.49444131E-01 -1.88092862E-01 1.73417641E-12 -2.20909717E-02 4.07852336E-13 1.02650562E+00 4.29595439E-01 -3.97601078E-12 5.04592721E-02 -9.34255111E-13 3.83283673E-02 -2.61688050E-01 1.51092898E-01 1.97593834E-01 -4.63481835E-13 8.42537353E-01 -7.46622365E-02 6.00922571E-12 -3.15392833E-01 -3.49746724E-03 2.06802453E-01 -5.39083240E-01 5.00645694E-02 1.88117408E-12 2.15213323E-01 6.12068878E-02 -4.82175045E-12 2.58054839E-01 4.07378375E-01 8.39619451E-01 2.83516455E-02 2.78027217E-03 5.74580718E-13 1.18451933E-02 2.23913960E-01 -6.10339991E-12 9.55116431E-01 -3.58620980E-02 9.24883588E-12 -1.52814631E-01 -1.31381905E-01 -5.48482035E-02 1.69444477E-14 -6.42868660E-03 4.29166570E-15 4.71222087E-01 1.96743786E-01 -4.53066890E-14 2.30626914E-02 -1.11115816E-14 -2.37906979E-02 6.87763813E-02 -2.95075970E+00 -6.14091696E-02 8.70782656E-13 -2.62353928E-01 -1.73562162E-02 -3.23806170E-13 -7.69360123E-02 8.71586569E-02 -1.83099134E+00 3.26292027E+00 9.57921443E-03 5.14223759E-13 4.05068607E-02 -2.47923368E-01 -1.32750237E-12 -1.05675114E+00 1.96311461E+00 3.36887106E+00 -5.45697939E-01 2.47354600E-02 8.81745297E-13 1.05410053E-01 5.51411993E-01 -9.43783826E-12 2.34914588E+00 -1.91531949E-01 1.22014936E-11 -8.16079295E-01 -7.78994718E-02 -3.25826975E-02 1.06527061E-13 -3.82569481E-03 2.50108025E-14 4.64407406E-01 1.94201930E-01 -4.01187046E-13 2.27974571E-02 -9.40995920E-14 2.74301096E-02 9.04382466E-01 -2.05587744E+00 1.60162366E-02 8.23629838E-13 6.84545820E-02 8.34440473E-01 9.02535334E-13 3.55630516E+00 -6.91979816E-03 9.85714541E-01 -2.68783316E+00 4.22040676E-02 6.30843060E-13 1.79540721E-01 -3.20698566E-02 -2.07946850E-12 -1.34101464E-01 Total SCF Density R N= 820 2.00788863E+00 1.04791354E-02 1.23629719E-01 -4.43971664E-03 6.51925510E-03 6.59222740E-03 -1.92137844E-03 -1.29917381E-02 2.16472963E-04 1.99199330E+00 3.25297395E-14 8.36441817E-14 -2.86258762E-13 -2.70169959E-15 1.99143525E+00 -8.22509916E-03 -5.52017493E-02 9.99505938E-04 2.36056358E-03 1.10469170E-14 2.00141893E+00 -1.32698538E-03 9.53697404E-03 3.86481840E-04 3.28406019E-02 -3.30486798E-14 -6.60493268E-03 1.43903833E-03 4.93922318E-15 1.62755046E-13 -6.68958198E-14 -8.79858677E-15 3.43956373E-02 -1.12982850E-13 2.38618079E-14 7.07906343E-04 -5.63877333E-03 3.92439108E-02 1.40717128E-03 -6.54096996E-03 -2.22512921E-13 6.61707345E-03 3.01106965E-03 7.65296088E-14 1.31156845E-02 5.41755125E-04 -2.75070136E-04 5.26264271E-04 -1.16053164E-02 1.38572535E-13 1.59526985E-03 -1.93802775E-04 -1.42275499E-14 -1.22320843E-04 1.98835582E-04 -4.15634279E-14 -4.72007842E-13 1.26962586E-13 1.45295903E-13 -1.19792053E-02 3.00743922E-13 -4.10926736E-14 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3.35087336E-13 -2.99537220E-13 7.04029146E-02 -8.08550455E-14 1.64906344E-02 1.05163245E-13 -1.01993401E-13 2.28469417E-02 -2.67321727E-14 5.35384574E-03 -4.07271219E-14 5.19387331E-14 1.35428579E-13 -2.32172363E-15 5.88969210E-02 -3.20335674E-13 -1.58178500E-14 1.12748978E-02 -4.19552052E-03 -3.13073926E-02 2.41368378E-03 -1.27340082E-03 -1.63382789E-13 -9.68697456E-03 -2.79284738E-03 -4.11402814E-14 -1.07392433E-02 5.86038496E-04 9.07172371E-14 2.25510548E-03 5.73698283E-02 6.49412388E-03 -2.08434628E-12 -1.17197800E-03 -4.87555784E-13 1.57986396E-02 9.19922656E-04 -6.93312918E-13 -5.21212264E-04 -1.62150447E-13 4.19525041E-02 -8.86078750E-02 -6.60556930E-02 -1.13403831E-02 3.94137188E-13 9.43658418E-03 1.60663945E-03 -2.23778758E-14 1.82347271E-02 -1.62121841E-03 7.78948514E-03 -5.84014551E-03 -1.29129905E-03 4.87394916E-17 -5.47609606E-03 -4.91540763E-04 -2.53561774E-14 -2.15274590E-03 -8.36984833E-04 1.75472391E-13 -3.52074593E-03 -5.54701854E-03 -2.34289291E-03 -4.57032955E-15 -2.77525386E-04 -1.16895955E-15 -8.64242291E-03 -3.62084716E-03 6.36464483E-15 -4.25773553E-04 1.50281729E-15 1.42383526E-02 -1.29472442E-02 2.95425795E-02 -1.60445447E-02 1.29870358E-14 -6.89048921E-02 1.20026906E-03 -6.18018739E-14 4.89315565E-03 2.11996665E+00 4.01442438E-03 -2.42896067E-02 1.21576255E-02 3.24839452E-03 -2.24249512E-14 1.37686541E-02 4.22478931E-04 3.51080962E-14 2.01780050E-03 1.69128903E-03 -3.37054281E-13 7.09783342E-03 1.74510852E-02 7.37181914E-03 -1.81702809E-13 8.73894394E-04 -4.26167277E-14 1.99663266E-02 8.37058075E-03 -7.80115692E-14 9.85071067E-04 -1.81919804E-14 -2.59965560E-02 1.65497683E-02 -7.01790678E-02 3.95019372E-02 9.95872903E-15 1.69749728E-01 -4.67747124E-04 1.27982561E-13 -1.40416507E-03 -2.66652456E-01 6.29449087E-01 1.38726049E-02 1.13612568E-02 2.32302704E-02 3.93920477E-03 9.30312139E-14 1.67278673E-02 2.57463345E-03 9.18079341E-14 1.08755454E-02 2.69213292E-03 -6.51313615E-13 1.13327385E-02 3.88888225E-02 1.63251708E-02 9.20690199E-13 1.92076016E-03 2.16668794E-13 1.49381760E-02 6.27775778E-03 2.77475563E-13 7.39440195E-04 6.53943611E-14 1.61673587E-02 -1.03606889E-01 -6.43620339E-02 -1.59088304E-02 -2.10053451E-13 -6.62482796E-02 4.63623979E-03 2.25555966E-13 2.03534993E-02 -2.41410866E-01 5.18276295E-01 5.31820311E-01 1.57618004E-03 2.32581481E-02 1.03429428E-02 -1.32520506E-02 -1.95777643E-14 -4.32511384E-03 1.06251808E-02 2.63999788E-13 4.90972162E-03 4.69764808E-03 -1.03112512E-12 3.25290410E-03 4.47410663E-02 -1.14528242E-01 -1.94956340E-14 -2.83280273E-02 -2.80721799E-15 1.06484908E-02 -4.41269387E-02 -3.85593067E-14 -1.05822613E-02 -7.65600030E-15 2.76853140E-02 -7.47564005E-02 -2.98704405E-03 4.75476827E-01 -4.76729022E-14 -2.48594613E-01 7.22081123E-02 2.56704430E-13 -2.71107292E-03 -1.02151121E-02 1.90501542E-02 8.36099966E-02 8.21344955E-01 2.09193338E-14 -8.63181905E-14 1.24624741E-12 -2.35822093E-14 -1.22262503E-02 -1.08409200E-14 5.51305464E-13 9.41238042E-03 1.26968242E-12 -1.21968498E-12 3.92492757E-03 -1.54010852E-12 -3.85747396E-15 -2.82975872E-14 -1.26076694E-01 -9.00309791E-15 -2.96832172E-02 1.17531503E-13 1.73553693E-14 -4.59771875E-02 -3.16904206E-15 -1.07993298E-02 1.45795536E-14 1.12409076E-13 -4.89464367E-13 -3.36013809E-14 5.33753047E-01 8.47854773E-15 4.28730240E-13 7.28423885E-02 1.00812263E-12 1.82295426E-15 8.90060228E-14 -4.41640287E-13 1.24562722E-14 8.18748728E-01 6.54751287E-03 1.00098059E-01 4.30523381E-02 -4.46218782E-03 8.26781799E-15 -3.10455022E-02 5.18891742E-03 7.07696506E-14 3.04153637E-02 3.21628845E-03 -7.62605761E-13 1.74636706E-02 -2.91737923E-02 1.90143168E-02 1.58232617E-14 5.71930736E-03 3.30363129E-15 -3.47580314E-02 -3.11355311E-03 -3.24354109E-14 9.04435937E-04 -7.88188295E-15 1.17792524E-01 -3.17321366E-01 -1.31762600E-02 -2.48949103E-01 -4.62386564E-14 -5.28216501E-01 -3.20194954E-03 2.68936476E-13 5.91850780E-02 -4.36644533E-02 8.16566906E-02 3.57890981E-01 1.10959198E-02 9.21762471E-15 8.66159443E-01 4.21089790E-04 4.08192789E-03 2.06657383E-03 -3.38264256E-03 8.87654182E-15 1.05314167E-03 3.38523264E-03 9.04132321E-14 7.63920641E-04 1.73350311E-03 -3.54053940E-13 4.37771405E-04 2.66081213E-02 -7.97847222E-02 2.12826539E-14 -1.94907933E-02 7.37874001E-15 8.97679878E-03 -2.78234647E-02 -3.53331564E-15 -6.77535692E-03 4.09831045E-16 3.15531477E-03 -8.13380107E-03 -2.14816422E-04 1.63447513E-01 -1.46281900E-14 -5.30585645E-02 2.14452242E-02 8.82667242E-14 -3.63354853E-03 -7.92175756E-03 1.91652944E-02 2.47752154E-02 2.71143141E-01 5.85156989E-16 -3.36830954E-02 9.28589543E-02 -1.23472781E-15 -4.02644239E-14 5.00656610E-13 1.46491290E-14 -3.62666206E-03 3.42187877E-15 2.14041013E-13 3.19228963E-03 5.03749908E-13 -4.85781176E-13 1.62887415E-03 -6.20452986E-13 -2.86536533E-15 7.46725772E-14 -8.60280922E-02 1.51125549E-14 -2.02272980E-02 4.80326431E-14 3.62481404E-14 -2.98825442E-02 4.83804807E-15 -7.01804039E-03 -9.13756019E-15 8.55656683E-14 -1.81448896E-13 -1.45459348E-14 1.75889276E-01 3.59628333E-14 1.72253815E-13 2.22977570E-02 3.96676296E-13 1.51146408E-14 2.29865920E-15 -2.28936225E-13 -4.16114302E-14 2.79041533E-01 -6.56785721E-14 -1.58561760E-14 9.64350554E-02 1.69168746E-03 1.78925335E-02 8.40938437E-03 9.83347031E-04 -3.06138746E-14 6.20586366E-04 8.61234513E-04 -1.26446986E-14 6.61126523E-03 4.10338120E-04 -6.90905208E-14 3.34400890E-03 -3.64854546E-02 6.06203788E-03 -2.16375570E-13 3.08773047E-03 -5.10276174E-14 -1.37777121E-02 1.65041862E-03 -7.79165128E-14 1.01796253E-03 -1.84358632E-14 1.30813469E-02 -3.34667253E-02 -5.29753490E-04 -5.32072604E-02 3.90556221E-14 -5.10313180E-02 -3.83612768E-03 3.66150616E-14 5.94896169E-03 -3.35065619E-02 8.11953978E-02 1.05294253E-01 -3.38501603E-02 1.16028927E-13 1.34666838E-01 -1.52878620E-02 3.44063473E-14 3.10712111E-02 Cartesian Gradient R N= 9 7.85747988E-06 -1.66271029E-13 -1.78271291E-06 -1.27176809E-06 -9.92771687E-13 1.34298998E-07 -6.58571179E-06 1.15904272E-12 1.64841381E-06 Cartesian Force Constants R N= 45 9.15572923E-03 9.05921344E-09 4.68255281E-03 2.18044177E-02 1.73023467E-09 9.90905670E-02 -1.57199747E-02 -6.37480687E-08 -2.04052990E-02 9.53981204E-02 -9.30426909E-09 -1.15735864E-02 8.26607937E-11 2.55367895E-09 2.98597813E-02 -2.04168322E-02 -1.99904974E-07 -1.00031201E-01 2.82174838E-01 -1.56472578E-08 1.23548912E+00 6.56424547E-03 5.46924583E-08 -1.39911849E-03 -7.96781458E-02 6.73852485E-09 -2.61758005E-01 7.31139003E-02 2.49131741E-10 6.89103363E-03 -1.83140949E-09 6.11850932E-08 -1.82861948E-02 2.15549989E-07 -6.14268819E-08 1.13951611E-02 -1.38758550E-03 1.98177436E-07 9.40633587E-04 -2.61769538E-01 1.55610935E-08 -1.13545792E+00 2.63157124E-01 -2.13717772E-07 1.13451729E+00 Dipole Moment R N= 3 -1.09563175E-01 -5.76088295E-13 5.39954680E-01 Dipole Derivatives R N= 27 8.59017289E-01 7.91351283E-08 -6.73121276E-02 -1.84431629E-06 8.74800125E-01 -6.19636149E-07 -6.72824085E-02 1.00910491E-08 5.87927126E-01 1.25851558E-01 -3.64801304E-07 2.25886529E-01 6.93787104E-07 7.29094037E-02 -7.72096496E-07 2.26018151E-01 -1.07633086E-06 1.03668289E+00 1.51311533E-02 2.85807971E-07 -1.58574399E-01 1.15032621E-06 5.22904698E-02 1.39170937E-06 -1.58735742E-01 1.06616136E-06 -6.24610014E-01 Polarizability R N= 6 1.42822422E+01 1.25282121E-05 1.35328444E+01 3.19147715E+00 1.05481230E-06 2.71420648E+01 Polarizability Derivatives R N= 54 -7.28543354E-01 -3.32162570E-10 5.82999619E-02 -1.57820720E+00 3.47568287E-10 8.91600385E-01 6.91407757E-11 -4.16637763E-01 8.31824060E-09 1.69363345E-09 -1.77681981E+00 5.35070872E-09 4.44623827E-01 6.28780988E-10 2.47008650E-01 4.24013363E-01 4.06266700E-09 2.70187264E-01 -1.07644422E+00 -1.01027042E-09 -8.63247478E-02 -2.52362445E+00 -7.88066379E-10 -3.55942088E+00 -6.79258092E-10 -3.99198698E-01 -1.02891172E-08 -4.71062615E-09 -1.70447774E+00 -1.59545942E-08 -1.18222819E+00 -5.95191253E-09 -3.64586289E-01 -3.88847119E+00 -1.37257718E-08 -1.86352599E+01 1.80498757E+00 1.34856521E-09 2.80247859E-02 4.10183165E+00 4.37766842E-10 2.66782049E+00 6.41510225E-10 8.15836461E-01 1.98090517E-09 3.01747202E-09 3.48129756E+00 1.06064351E-08 7.37604359E-01 5.57751222E-09 1.17577639E-01 3.46445783E+00 9.89168632E-09 1.83650726E+01 HyperPolarizability R N= 10 -2.97564212E+01 -5.18000880E-09 -1.05672874E+01 -5.33260752E-07 -3.66391847E+01 -7.49277081E-08 -4.50056846E+01 2.51640136E+01 -1.35668547E-07 1.67542535E+01 QEq coupling tensors R N= 18 -2.95412657E-02 1.11170944E-14 -3.57477778E-02 2.51069296E-02 -8.21209968E-13 6.52890436E-02 -2.41049426E-01 -2.47639412E-14 -2.85529745E-01 1.90059068E-01 1.61325069E-13 5.26579171E-01 -1.13102254E-01 1.02756356E-13 -1.33993317E-01 8.92406704E-02 8.54461955E-14 2.47095571E-01 Mulliken Charges R N= 3 7.75363385E-01 1.36316176E-01 8.83204389E-02 Optimization MaxStp I 2 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= 2 -3.09170735E+02 0.00000000E+00 Opt point 1 Geometries R N= 9 -2.38855768E-01 -4.31588554E-30 -1.11996311E-02 5.87427721E-01 6.63372845E-31 3.50956473E+00 1.08272057E+00 3.65251269E-30 5.62386876E+00 Opt point 1 Gradient at each geome R N= 9 7.85747988E-06 -1.66271029E-13 -1.78271291E-06 -1.27176809E-06 -9.92771687E-13 1.34298998E-07 -6.58571179E-06 1.15904272E-12 1.64841381E-06 Optimization Number of geometries I N= 1 1