Cu1CONBOTm1 Freq RB3LYP 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 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 2.289331023450406E+00 SCF Energy R -3.094547462699294E+02 Total Energy R -3.094547462699294E+02 RMS Force R 7.883270217978472E-06 RMS Density R 9.250487980289941E-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 1.18188770E-01 -1.00498607E-34 -5.94921284E-02 -2.53926286E-01 2.43638543E-35 3.89257434E+00 1.56703004E+00 7.61347527E-35 5.28915165E+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 1.18188770E-01 -1.00498607E-34 -5.94921284E-02 -2.53926286E-01 2.43638543E-35 3.89257434E+00 1.56703004E+00 7.61347527E-35 5.28915165E+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 1.18188770E-01 -1.00498607E-34 -5.94921284E-02 1.18188770E-01 -1.00498607E-34 -5.94921284E-02 1.18188770E-01 -1.00498607E-34 -5.94921284E-02 1.18188770E-01 -1.00498607E-34 -5.94921284E-02 1.18188770E-01 -1.00498607E-34 -5.94921284E-02 1.18188770E-01 -1.00498607E-34 -5.94921284E-02 1.18188770E-01 -1.00498607E-34 -5.94921284E-02 1.18188770E-01 -1.00498607E-34 -5.94921284E-02 -2.53926286E-01 2.43638543E-35 3.89257434E+00 -2.53926286E-01 2.43638543E-35 3.89257434E+00 -2.53926286E-01 2.43638543E-35 3.89257434E+00 -2.53926286E-01 2.43638543E-35 3.89257434E+00 -2.53926286E-01 2.43638543E-35 3.89257434E+00 1.56703004E+00 7.61347527E-35 5.28915165E+00 1.56703004E+00 7.61347527E-35 5.28915165E+00 1.56703004E+00 7.61347527E-35 5.28915165E+00 1.56703004E+00 7.61347527E-35 5.28915165E+00 1.56703004E+00 7.61347527E-35 5.28915165E+00 Alpha Orbital Energies R N= 40 -1.90259651E+01 -1.01173633E+01 -4.07900647E+00 -2.59174265E+00 -2.58370164E+00 -2.58172583E+00 -9.28543156E-01 -3.62402142E-01 -2.50583961E-01 -2.43601623E-01 -1.98335047E-01 -6.13488177E-02 -6.11481751E-02 -5.52481883E-02 -5.49768410E-02 -5.19588902E-02 3.22905438E-02 1.16082042E-01 1.24921549E-01 1.36569404E-01 1.52481184E-01 1.56786199E-01 2.51114500E-01 2.63874957E-01 2.92318428E-01 3.80614702E-01 4.61647207E-01 5.06226254E-01 6.96758649E-01 7.97402749E-01 8.23006665E-01 8.72406325E-01 8.98540042E-01 1.01787877E+00 1.01846967E+00 1.07300610E+00 1.11314311E+00 1.20665278E+00 1.84212173E+00 1.88956566E+00 Alpha MO coefficients R N= 1600 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2.08669646E-16 3.19319152E-02 1.05264195E-17 -1.49314712E-15 -2.13488134E-15 -5.35719530E-01 2.84423002E-15 1.58836561E-01 2.44735107E-15 4.40030077E-15 1.00978334E+00 -5.11697591E-15 -2.91076712E-01 3.02102194E-16 -1.11863735E-15 -2.27533688E-16 -1.17904569E-17 -5.57402609E-04 -3.32373186E-16 -2.42961417E-15 -5.41297497E-01 1.33572604E-16 -2.10478685E-16 1.84597625E-15 -5.54587390E-16 -7.20430207E-16 -1.75530078E-01 -7.69744019E-16 4.34323507E-16 4.38299577E-01 4.76457865E-16 8.00245076E-02 1.60482791E-01 -4.34066980E-02 -1.24467109E-02 3.10565893E-16 2.28334749E-03 1.98566510E-01 -6.86079499E-16 1.42414598E-01 8.73462646E-03 -1.27784440E-16 -4.70198800E-02 2.09922026E-02 -5.26981637E-01 2.33577507E-15 5.09795741E-02 -5.65651143E-16 -1.55678869E-02 1.01620561E+00 -4.35780130E-15 -9.67451771E-02 1.03030911E-15 2.87525392E-03 3.94586834E-01 -4.06366698E-01 -5.78319356E-02 1.15190520E-16 -1.65234075E-01 -4.28344786E-01 2.14687201E-15 1.03424375E-02 -2.04958660E-02 1.51695298E-01 1.33952306E-01 -1.05415114E-01 7.42605511E-16 -2.44803647E-01 1.71276624E-01 -1.80860548E-15 3.39426139E-01 -1.59295055E-01 -2.06950855E-01 3.77877365E-01 -2.17708684E-03 -1.33589104E-16 -4.22849407E-02 3.46480844E-02 -2.87464664E-16 3.71460253E-01 1.56031883E-03 -7.62774820E-17 1.00902121E-02 -5.28777078E-01 -1.92824262E-02 7.92401530E-16 -1.73954924E-02 -1.45156324E-15 1.09210429E+00 3.64562182E-02 -1.53326600E-15 3.57737596E-02 2.54880420E-15 4.52437207E-02 -1.12568352E-01 -4.50126733E-01 -2.81591229E-02 -5.80138302E-17 4.65817366E-01 -2.21203602E-02 9.95813509E-16 -3.74270336E-01 -5.95454977E-03 3.37425550E-02 8.26940321E-02 1.45447377E-01 2.72002655E-16 -2.03884864E-01 -2.03891889E-01 -8.45408897E-16 3.61458698E-01 4.33559414E-01 8.35014503E-01 -1.44224309E-01 3.63139876E-03 2.77175665E-16 3.39436314E-02 1.14539566E-01 6.35926081E-17 7.14600518E-01 5.42193869E-02 9.44699159E-18 -1.52598221E-01 -7.14367694E-02 -2.77879796E-02 -1.13921833E-16 3.07861880E-02 8.76207117E-17 3.25325647E-01 1.03839466E-01 2.79006108E-16 -8.01198098E-02 -1.85647398E-16 -1.03620014E-02 2.41900794E-01 -2.77486817E+00 -3.73423403E-01 1.91456954E-17 -3.13193618E-01 -1.03228726E+00 -1.97825785E-16 1.95655889E-01 8.43770132E-02 -1.90176783E+00 3.58468065E+00 -5.88343975E-02 -9.86021880E-17 9.21563474E-03 -6.34729202E-01 2.06675572E-16 -7.98066924E-01 1.26882171E+00 2.36528218E+00 -4.94928152E-01 4.85808290E-03 -6.99328222E-17 4.91710686E-02 -2.99251872E-01 -8.01405385E-18 1.79479153E+00 5.67562009E-02 8.25499524E-18 -5.72441962E-01 -1.34356127E-01 7.15276867E-02 -4.25339492E-18 5.14560267E-03 -2.75656341E-17 5.54132642E-01 -2.30921362E-01 -9.90189276E-18 -1.04886587E-02 9.28197086E-18 2.29477097E-02 9.97130476E-01 -1.96722721E+00 2.11722168E-02 5.57375228E-18 -9.24648510E-02 -6.27468796E-02 2.49581224E-17 2.47814498E+00 -2.97246609E-02 6.90030917E-01 -1.15799536E+00 -1.32906821E-01 3.53506489E-17 1.74527625E-01 6.30366564E-01 -5.03343193E-17 -5.92810907E-01 Total SCF Density R N= 820 2.00934968E+00 1.67456222E-02 4.31212187E-01 -1.60767977E-03 4.69879382E-01 5.54385621E-01 -7.06864483E-04 -5.09296910E-03 -6.44889099E-03 1.99151408E+00 -1.91450318E-15 7.40682252E-14 9.07160451E-14 -1.53743540E-15 1.99123204E+00 -3.14439722E-03 -8.70326607E-03 1.26886262E-02 -1.30439009E-03 3.29170375E-15 1.99635563E+00 1.87163745E-04 2.91347442E-03 3.94917053E-03 3.40304102E-02 3.39102837E-15 2.77887580E-03 4.80026214E-03 -9.86550273E-15 -1.26542092E-12 -1.46727178E-12 2.77452074E-14 3.48150754E-02 -5.75214751E-14 -4.80093195E-14 7.97173131E-04 -3.72840483E-03 1.37208969E-02 2.25727899E-03 2.11550210E-03 -1.13757373E-14 1.68731308E-02 -7.07981800E-03 8.93546827E-14 2.38843993E-02 7.30092439E-06 2.71460288E-02 3.25915907E-02 -1.30493576E-02 5.22932888E-15 7.13829883E-04 1.22868192E-03 -1.02141845E-13 -2.99888682E-03 3.16133081E-03 2.76134195E-14 3.28908418E-12 3.81283927E-12 -7.49854678E-14 -1.22321887E-02 1.60150188E-13 1.35407169E-13 -2.63348936E-04 -2.74593877E-13 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3.88414372E-17 -1.59991228E-03 4.75408273E-15 2.98272846E-15 4.05636733E-03 -8.13035947E-14 7.61762741E-16 -8.88906754E-03 8.80016580E-14 7.14506511E-15 -3.60359526E-15 4.91447789E-01 -1.63149666E-15 3.78237813E-03 -7.03460174E-16 -5.09004716E-16 1.63749489E-01 5.90864578E-04 -9.65798725E-04 1.99964963E-03 1.84285333E-04 -2.66666247E-15 9.81122526E-04 5.74385810E-04 1.44855888E-14 -7.55538812E-04 9.51400698E-04 2.27383662E-14 -1.53655578E-03 1.15979923E-03 1.74221808E-03 -3.23761805E-15 5.06375601E-01 3.49744228E-16 5.41485458E-04 1.39222729E-03 -1.67289735E-15 1.67677239E-01 1.72662093E-16 -2.82992747E-15 -8.60044848E-16 8.97426560E-16 3.34509345E-04 -2.12382116E-16 -2.15545714E-14 -4.07388733E-04 4.17425308E-15 5.54143722E-16 6.38104263E-04 -6.48198836E-15 9.44052255E-16 2.76063087E-15 2.66957038E-03 8.82264534E-17 5.06407903E-01 8.55062325E-16 1.75538411E-15 1.32899460E-03 3.83634662E-17 1.67737622E-01 6.64863381E-03 -7.90662528E-03 3.86940447E-02 -3.80000869E-03 6.90870359E-15 1.78275517E-02 3.90474159E-03 -1.38086585E-13 -2.40406182E-02 5.83733633E-03 3.97439539E-13 -2.31357477E-02 -2.10663497E-03 -6.99296694E-03 1.24872939E-15 1.04791923E-03 1.14703676E-15 -4.89752937E-03 -1.43467081E-03 1.58110264E-15 5.66115420E-04 6.56963092E-17 2.09520071E+00 -1.32413737E-02 2.66848808E-02 -7.54675906E-02 8.39690963E-03 -1.34477006E-14 -4.39451552E-02 -6.26435508E-03 2.71585580E-13 5.76235758E-02 -1.26241487E-02 -7.90538331E-13 4.32434902E-02 -9.76195058E-03 6.80250568E-03 -9.36812978E-15 8.62931123E-04 -1.99206992E-15 7.06599891E-03 4.42459065E-04 -5.97391608E-15 -2.36363201E-04 3.59269274E-16 -2.01628540E-01 5.05972581E-01 -9.15292268E-03 -8.52965872E-02 -2.19690216E-01 1.73157430E-02 -4.26193354E-14 -4.28388809E-02 -2.74092032E-02 8.12580825E-13 9.12771893E-02 -2.42845622E-02 -2.22788888E-12 1.44885487E-01 6.21334891E-02 7.88897264E-02 1.31110924E-14 -2.60106613E-02 -8.22138649E-15 2.79657080E-02 2.10496211E-02 -5.50179853E-15 -8.22405161E-03 6.26826053E-16 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1.19133615E-15 -7.71807107E-04 -4.84636916E-16 8.57833468E-03 -5.26287199E-03 2.98685556E-02 -5.54314436E-02 -1.47428230E-15 -4.11784106E-02 -9.88938566E-04 -1.76279266E-15 1.37544098E-03 2.11764230E+00 -6.62443548E-04 -1.26017619E-02 2.03387318E-02 -1.41579172E-03 7.21922256E-17 1.12742820E-02 -1.22853683E-04 -2.93014225E-14 -1.10631093E-02 9.28918793E-03 1.02348330E-13 2.02919601E-03 8.98123787E-03 -2.19745704E-02 -8.16067807E-15 -2.71316574E-03 3.07683128E-15 4.54061051E-03 -9.18531016E-03 -3.08081726E-15 2.49171433E-04 1.25628549E-15 -1.46199844E-02 3.25306507E-03 -6.87073500E-02 1.33389338E-01 4.34749196E-15 9.58301076E-02 9.66820155E-03 1.53131302E-15 -4.25647985E-04 -2.55881053E-01 5.92184945E-01 7.06779087E-04 -1.84141981E-02 3.06852114E-02 -3.45151049E-03 -1.34168031E-15 2.05953608E-03 -5.68284181E-03 -1.23209340E-14 -1.02808596E-02 1.18885029E-02 7.02465444E-14 9.65856098E-03 1.85640540E-03 -9.82796163E-02 1.10388040E-14 2.60522661E-02 -2.44273868E-15 -3.91083183E-04 -3.47537522E-02 2.98502708E-15 9.84141038E-03 -6.21907618E-16 3.90422085E-02 -1.27304527E-01 -1.27248052E-01 4.12980258E-02 4.12985892E-15 3.09712834E-02 2.21847452E-02 6.76346090E-15 1.58703923E-02 -2.48638977E-01 5.25887040E-01 5.28721243E-01 -7.03734143E-03 -7.85267546E-02 -1.14032897E-01 5.47256851E-03 -3.59870438E-14 -3.18032290E-02 -2.34260672E-02 6.32826423E-13 6.73955859E-02 -4.67059992E-03 -1.74004860E-12 1.29489651E-01 -8.36580412E-02 1.18766730E-02 -2.91673821E-16 -3.34225082E-03 -2.12126980E-15 -3.95890229E-02 4.73931498E-03 -8.97943111E-15 9.58739289E-04 1.11840149E-15 6.85801441E-02 -1.85726979E-01 1.14322353E-01 -2.54471815E-01 -1.21381348E-14 -4.32851789E-01 1.96304726E-02 7.46211929E-14 2.34424112E-02 -2.52648148E-02 4.24464238E-02 1.91022585E-01 8.76756836E-01 1.19355266E-14 -1.35350157E-13 -1.80868346E-13 4.23103026E-15 -8.24978466E-03 -1.12536651E-14 -8.51617728E-15 6.94793493E-03 9.37115051E-14 -1.25856171E-14 1.90609853E-02 -3.47663311E-14 -4.88899418E-14 3.90186052E-14 -1.31198294E-01 -1.64488847E-14 1.11154624E-02 -1.40017554E-14 1.20117310E-14 -4.24347782E-02 -3.07048158E-15 5.84278950E-03 -2.19471808E-14 5.04799425E-14 1.12623113E-13 -9.44383841E-14 4.51155391E-01 3.40122921E-14 -5.82363082E-14 8.86844047E-02 5.77678059E-14 8.91126932E-16 -2.21799699E-15 -6.29804511E-15 8.39662925E-14 7.92369587E-01 1.31680839E-02 1.44054095E-01 2.16561364E-01 6.30246727E-03 2.25254103E-14 1.64511682E-02 -3.94457856E-02 -4.24533741E-13 9.68988499E-03 9.56289972E-03 1.16933521E-12 -5.08972730E-02 1.33179344E-01 5.15249625E-02 -1.21847200E-14 -5.75997641E-03 -2.09135821E-15 5.62464336E-02 5.17146594E-03 1.50368421E-15 -3.21889534E-03 -1.48598452E-16 6.59767784E-02 -1.64676129E-01 -2.13007733E-02 -4.25486701E-01 6.64652142E-15 8.58231636E-03 3.29564078E-02 -4.07584632E-14 9.30049299E-02 -2.00447473E-02 3.59398862E-02 1.43354946E-01 -4.29022172E-02 -5.65601363E-14 8.74819414E-01 -4.52746930E-03 -7.20097730E-02 -9.42590846E-02 2.65373344E-03 -2.24048690E-14 -1.47698585E-02 -6.15828096E-03 3.72618540E-13 2.52996509E-02 -4.89185579E-03 -1.01455617E-12 6.99184672E-02 -5.37119296E-02 1.27555172E-02 -2.88484517E-14 2.02862126E-03 1.53775524E-15 -2.27601394E-02 4.88981725E-03 -1.47507637E-14 1.79893134E-03 1.60091475E-15 6.18605464E-03 -1.98820155E-02 7.10524341E-02 -5.82265247E-02 -2.25958474E-15 -1.19943436E-01 -9.18329430E-03 4.09933607E-14 3.53061104E-03 -3.02947087E-02 6.95192332E-02 9.72123401E-02 3.01446121E-01 6.46113329E-14 -1.00267042E-01 1.22377590E-01 4.27995544E-15 -1.06255837E-13 -1.33087378E-13 2.68097717E-15 -3.19824161E-03 -8.49394191E-15 -6.61618294E-15 2.63071853E-03 5.24738190E-14 -9.41554770E-15 9.15111670E-03 4.61628124E-15 -2.79553035E-14 2.55345935E-14 -1.03328699E-01 -9.65115924E-15 2.15054172E-02 -8.78717348E-15 7.64588817E-15 -3.38570982E-02 -1.75936502E-15 8.05626203E-03 -1.71641332E-14 3.71171907E-14 8.38053913E-14 -7.12771114E-14 1.92072990E-01 2.74234784E-14 -4.00262844E-14 3.45097721E-02 3.33930128E-14 2.37198413E-15 -5.50748457E-15 -8.15101584E-15 5.67607075E-14 3.48936538E-01 -3.96099337E-14 4.17080937E-14 1.55276237E-01 7.40077124E-03 9.66135548E-02 1.26374011E-01 3.75484691E-03 2.24980487E-14 1.91664522E-02 -1.13930324E-02 -3.33395453E-13 -3.83065004E-03 7.16030335E-03 9.10472476E-13 -5.11719091E-02 9.73976664E-02 1.47661512E-02 -1.11702574E-14 -1.50666109E-02 -1.81854965E-15 3.89419671E-02 5.17279869E-04 7.44446698E-16 -5.84556833E-03 -9.16768820E-16 1.30703424E-02 -3.18897735E-02 -2.17470431E-02 -1.05738686E-01 8.48635118E-15 2.36478935E-02 2.16440836E-02 -3.49817102E-14 2.56677573E-02 -2.46758315E-02 5.79607021E-02 7.45328465E-02 -1.03724997E-01 -3.95012481E-14 3.37263287E-01 -6.63044586E-02 -2.90513252E-14 1.47731006E-01 Cartesian Gradient R N= 9 1.76539721E-05 3.70827633E-15 -2.04894716E-06 -4.87404357E-06 -4.49535183E-15 -4.18468494E-06 -1.27799285E-05 7.87075502E-16 6.23363208E-06 Cartesian Force Constants R N= 45 5.78017315E-03 4.75368094E-12 -8.98478792E-05 7.61998996E-04 -9.05459266E-12 4.16023703E-02 -8.06514765E-03 1.01324831E-10 1.38678213E-02 4.80348809E-01 -2.68685090E-11 8.34066132E-05 2.98902939E-11 -2.60072266E-10 6.35955012E-06 1.00396539E-02 2.24560116E-11 -2.01868500E-02 3.34224720E-01 -1.17187938E-10 3.01859679E-01 2.28497451E-03 -1.05651231E-10 -1.46298203E-02 -4.72283662E-01 2.86269669E-10 -3.44264374E-01 4.69998687E-01 2.22628788E-11 6.44125929E-06 -1.91164658E-11 1.58417368E-10 -8.97661581E-05 9.21899589E-11 -1.80436421E-10 8.33248971E-05 -1.08016530E-02 -1.17723222E-11 -2.14155202E-02 -3.48092541E-01 8.59979161E-11 -2.81672829E-01 3.58894194E-01 -7.34028621E-11 3.03088349E-01 Dipole Moment R N= 3 -5.10944787E-01 -1.62743187E-15 -5.48899199E-01 Dipole Derivatives R N= 27 -7.04810209E-01 -7.61759196E-10 -1.90817314E-01 7.82483034E-09 -9.26856982E-01 8.98838039E-10 -1.22607536E-01 -9.20339828E-10 -6.45580646E-01 -1.24874641E-01 4.76347098E-09 2.78919438E+00 -2.36545465E-08 1.57171342E-01 1.39358665E-10 5.34328926E-01 -5.80439670E-09 1.51295790E+00 -1.70315149E-01 -4.02157241E-09 -2.59837707E+00 1.58511883E-08 -2.30314360E-01 -1.03117019E-09 -4.11721387E-01 7.09495797E-09 -1.86737726E+00 Polarizability R N= 6 9.97647705E+01 -3.19652542E-07 1.02343961E+02 6.01345198E+00 -5.06870116E-07 1.57634801E+02 Polarizability Derivatives R N= 54 -5.12200014E+00 -3.53897850E-10 -3.81676065E+00 -1.76397375E+01 -2.51175923E-09 -2.99971493E+00 -1.26720696E-09 -1.89169097E+00 -7.20829441E-09 3.23552949E-09 -1.19019420E+01 -8.16972394E-09 -7.02966894E+00 -7.81242746E-09 -4.94337100E+00 -8.01373499E-01 9.59842069E-09 -1.73748483E+01 4.75858233E+01 5.59452677E-09 5.41015161E+01 1.78734940E+01 -5.27364097E-09 5.70067610E+00 9.32299151E-10 2.94859818E+00 7.97171220E-09 -3.35805972E-09 6.14787419E+00 9.39930620E-09 3.37199240E+01 1.03806555E-08 3.43562373E+01 -5.69015512E+00 -2.26834044E-08 2.72336285E+00 -4.24638232E+01 -5.43013404E-09 -5.02847555E+01 -2.33756475E-01 8.14754086E-09 -2.70096117E+00 -1.84347110E-10 -1.05690721E+00 -7.63353557E-10 2.19910382E-10 5.75406781E+00 -1.21163158E-09 -2.66902551E+01 -2.41310663E-09 -2.94128663E+01 6.49152862E+00 1.33211977E-08 1.46514854E+01 HyperPolarizability R N= 10 -9.67547351E+01 1.43975737E-07 -5.37824404E+01 -3.36563396E-06 -1.17499497E+03 2.73954058E-07 -9.92433007E+02 -3.07113189E+02 -7.12036736E-07 -1.58071671E+03 QEq coupling tensors R N= 18 3.44273118E-01 -3.97374727E-14 1.32203831E-01 1.95443074E-02 -4.39694828E-14 -4.76476949E-01 4.07588321E-01 4.60092513E-14 -4.70455225E-01 2.43945359E-01 -3.18059501E-14 6.28669036E-02 2.33083666E-01 7.78885917E-13 -4.74848312E-01 -4.32115441E-01 -5.23644383E-13 2.41764646E-01 Mulliken Charges R N= 3 -7.48505189E-01 -2.53815332E-02 -2.26113277E-01 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 -3.09454746E+02 0.00000000E+00 Opt point 1 Geometries R N= 9 1.18188770E-01 -1.00498607E-34 -5.94921284E-02 -2.53926286E-01 2.43638543E-35 3.89257434E+00 1.56703004E+00 7.61347527E-35 5.28915165E+00 Opt point 1 Gradient at each geome R N= 9 1.76539721E-05 3.70827633E-15 -2.04894716E-06 -4.87404357E-06 -4.49535183E-15 -4.18468494E-06 -1.27799285E-05 7.87075502E-16 6.23363208E-06 Optimization Number of geometries I N= 1 1