Cu1CONBOTm3 Freq RB3LYP LANL2DZ Number of atoms I 3 Charge I -3 Multiplicity I 1 Number of electrons I 36 Number of alpha electrons I 18 Number of beta electrons I 18 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 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 2.286604077226190E+00 SCF Energy R -3.090224135327650E+02 Total Energy R -3.090224135327650E+02 RMS Force R 2.235383913209217E-05 RMS Density R 3.529908463086056E-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 2.63942613E-02 2.31467746E-37 -7.93743887E-02 -9.79257613E-02 -6.62939310E-38 3.76267738E+00 1.50282402E+00 -1.65173813E-37 5.43893087E+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 2.63942613E-02 2.31467746E-37 -7.93743887E-02 -9.79257613E-02 -6.62939310E-38 3.76267738E+00 1.50282402E+00 -1.65173813E-37 5.43893087E+00 ONIOM Charges I N= 16 -3 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 2.63942613E-02 2.31467746E-37 -7.93743887E-02 2.63942613E-02 2.31467746E-37 -7.93743887E-02 2.63942613E-02 2.31467746E-37 -7.93743887E-02 2.63942613E-02 2.31467746E-37 -7.93743887E-02 2.63942613E-02 2.31467746E-37 -7.93743887E-02 2.63942613E-02 2.31467746E-37 -7.93743887E-02 2.63942613E-02 2.31467746E-37 -7.93743887E-02 2.63942613E-02 2.31467746E-37 -7.93743887E-02 -9.79257613E-02 -6.62939310E-38 3.76267738E+00 -9.79257613E-02 -6.62939310E-38 3.76267738E+00 -9.79257613E-02 -6.62939310E-38 3.76267738E+00 -9.79257613E-02 -6.62939310E-38 3.76267738E+00 -9.79257613E-02 -6.62939310E-38 3.76267738E+00 1.50282402E+00 -1.65173813E-37 5.43893087E+00 1.50282402E+00 -1.65173813E-37 5.43893087E+00 1.50282402E+00 -1.65173813E-37 5.43893087E+00 1.50282402E+00 -1.65173813E-37 5.43893087E+00 1.50282402E+00 -1.65173813E-37 5.43893087E+00 Alpha Orbital Energies R N= 40 -1.87708021E+01 -9.87318735E+00 -3.84199302E+00 -2.35563877E+00 -2.34584722E+00 -2.34553323E+00 -6.68325261E-01 -1.17963359E-01 1.22223975E-03 1.07660779E-02 3.90168988E-02 1.75100657E-01 1.76763929E-01 1.83056699E-01 1.83256200E-01 1.88298173E-01 2.84752129E-01 3.15634419E-01 3.39202900E-01 3.59893046E-01 3.82450960E-01 3.82977758E-01 4.88237455E-01 5.20581154E-01 5.27095818E-01 6.17676808E-01 7.23894590E-01 7.57008281E-01 9.14049581E-01 1.04969001E+00 1.05502625E+00 1.11952191E+00 1.13893341E+00 1.26678823E+00 1.26731791E+00 1.34093466E+00 1.35319124E+00 1.47261700E+00 2.08065499E+00 2.51353258E+00 Alpha MO coefficients R N= 1600 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2.17467461E-02 1.07108936E-15 -9.14224572E-16 1.47488356E-14 -5.40471758E-01 -2.37366789E-15 9.36748184E-02 1.20798401E-15 -2.87418641E-14 1.04430058E+00 4.42436303E-15 -1.73469345E-01 -2.14397759E-16 -7.76581420E-15 7.50122695E-15 2.84316267E-15 -1.98625398E-02 3.07259479E-15 1.23785111E-14 -6.09160755E-01 2.26504537E-16 7.24738583E-16 -5.02719926E-15 -2.17056971E-15 3.57228473E-15 -2.17667792E-01 6.55151720E-15 -6.44133906E-15 5.30326002E-01 -6.39170638E-15 6.14770034E-03 2.02515813E-02 3.78663126E-02 -1.16214162E-02 -9.66694160E-17 -4.26379017E-03 2.16046244E-01 6.12629492E-15 9.94212027E-02 8.90903320E-03 6.38800301E-16 -2.43380249E-02 -4.48116159E-02 -5.36525715E-01 -1.49122371E-14 3.60944831E-02 2.50987860E-15 9.35525925E-02 1.03809698E+00 2.87971019E-14 -6.70362662E-02 -4.63473061E-15 1.69615703E-02 2.37963939E-01 -2.62228299E-01 -8.43293688E-02 -3.17319454E-16 -5.53332150E-02 -4.47355516E-01 -1.70885581E-14 -5.24000878E-02 -2.68064316E-02 2.10410484E-01 4.70904244E-02 -1.32391692E-01 -6.00932082E-15 -2.13900159E-01 2.46186276E-01 1.46800168E-14 2.43153636E-01 -1.25623548E-01 -1.35680011E-01 2.97132011E-01 -2.00005302E-04 -2.78768801E-16 -4.02000695E-02 -2.22165933E-02 -6.96281867E-16 3.77437419E-01 5.15455649E-03 -8.63150830E-17 -1.25000139E-02 -5.25396938E-01 3.17052987E-02 1.92690262E-15 -2.24816205E-02 -3.56547478E-17 1.11255984E+00 -7.38600895E-02 -3.69619244E-15 4.55463616E-02 1.51554252E-16 4.55317315E-02 -2.56167098E-01 -2.32607251E-01 4.17231775E-02 1.54702644E-16 5.63734996E-01 8.70296585E-02 1.86522272E-15 -3.17780952E-01 -1.73240927E-03 4.44730482E-02 -7.82693492E-02 1.78732298E-01 5.84664159E-16 -8.01573707E-02 -1.76521733E-01 -1.54734325E-15 2.47037967E-01 4.20066283E-01 8.24237822E-01 -1.00331316E-01 2.33951580E-03 2.96404994E-16 2.78514234E-02 2.04561840E-01 2.16188785E-17 7.59410648E-01 2.28036060E-02 -7.00056618E-18 -1.50034472E-01 -8.44182283E-02 -6.04995365E-02 1.45764726E-18 2.07559312E-02 2.38904612E-16 3.52019023E-01 2.03902973E-01 1.56980385E-17 -5.24990653E-02 -4.10867991E-16 -7.17244842E-03 2.37299953E-01 -2.79113562E+00 -3.15942309E-01 5.36331779E-18 -3.27776820E-01 -9.29102857E-01 -5.60326234E-17 1.20897494E-01 8.62030483E-02 -1.88262029E+00 3.46280893E+00 -5.70282300E-02 -5.08793669E-17 2.78799493E-02 -4.82067647E-01 8.80849416E-17 -9.28658859E-01 1.47800938E+00 2.68069514E+00 -5.06007071E-01 5.24667858E-03 -4.70843563E-19 6.69717202E-02 -1.87801644E-01 1.18248688E-17 2.01529729E+00 2.36390935E-02 2.04730308E-18 -6.52887717E-01 -1.17279374E-01 4.37212431E-02 1.34055734E-17 3.76787261E-03 1.71405381E-17 5.49009494E-01 -1.47008051E-01 -1.58995345E-18 -9.88079222E-03 -1.76731677E-17 2.30406158E-02 9.65226722E-01 -2.03786849E+00 3.90814723E-02 3.68929821E-18 -5.45319227E-02 1.10798219E-01 -1.90097637E-17 2.82513405E+00 -2.34201867E-02 7.71252725E-01 -1.57969112E+00 -1.19388505E-01 -4.41299669E-18 1.74999273E-01 6.60752903E-01 1.31268478E-17 -5.15249984E-01 Total SCF Density R N= 820 2.00889822E+00 1.76771695E-02 3.30131092E-01 2.87123321E-03 4.19925458E-01 6.04896258E-01 -8.15873290E-04 -5.52553815E-03 -8.14172862E-03 1.99155732E+00 1.86210038E-16 3.65215214E-16 -2.99350033E-16 -1.52569199E-17 1.99233210E+00 -3.81326964E-03 -1.89824352E-02 1.01925333E-02 -1.10965745E-03 -3.66702270E-17 1.99793622E+00 4.22253618E-05 -4.56159881E-03 -4.72811234E-03 3.42795367E-02 4.11704383E-16 1.53648146E-03 2.87092487E-03 -6.42269643E-17 1.00019030E-15 1.32978549E-15 3.77076301E-17 3.96093295E-02 4.20907796E-16 -3.32745867E-16 2.93282316E-02 -2.62079180E-03 1.41557235E-01 1.76821334E-01 -1.76407814E-03 6.39712615E-16 1.76524570E-02 -3.46374013E-03 5.57748575E-16 6.31413894E-02 1.07468789E-03 5.21040541E-02 7.85920321E-02 -1.41930902E-02 1.88604804E-15 2.60493324E-03 6.48206563E-04 1.97179754E-15 2.01218222E-02 1.33627749E-02 -1.35012458E-16 8.14154957E-17 1.01489909E-15 -3.23640093E-17 -5.61835653E-02 2.87122930E-16 3.15795292E-15 -2.43685408E-01 -1.34647466E-15 -1.44984476E-14 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1.94691028E-02 -6.73813334E-04 3.02394273E-16 -1.34760228E-02 9.51168692E-03 2.14540922E-18 -4.48403790E-02 -5.44424894E-03 -5.56276612E-03 -2.79705125E-16 1.11251320E-03 5.17632313E-16 -6.26931715E-03 -2.24258301E-03 6.23520456E-16 4.19478871E-04 -7.82002605E-16 2.09292069E+00 -1.66130850E-02 6.94169456E-02 -5.25581405E-02 5.39412230E-03 -1.74146462E-15 -4.71597693E-02 3.48137514E-03 -1.53674845E-16 4.15364204E-02 -1.88087451E-02 4.03359877E-16 7.63533248E-02 -1.98377789E-03 2.11227030E-03 -4.13520255E-17 -1.64986632E-03 -1.50401363E-16 1.14231508E-02 1.62565038E-03 7.28050818E-17 -5.47776102E-04 2.36439335E-17 -1.97621769E-01 4.98557314E-01 -1.41574169E-02 -2.52206062E-02 -2.12208997E-01 1.45086748E-02 -1.73655302E-15 -4.83053777E-02 -1.06854644E-02 -9.17233097E-16 9.59369742E-03 -4.63272492E-02 1.48686358E-15 3.04130641E-01 3.95902803E-02 8.37939753E-02 -4.91577724E-16 -1.70796413E-02 -1.06996136E-15 1.36954528E-02 2.60092266E-02 1.18458210E-16 -6.54093132E-03 -2.87924106E-16 -2.10915822E-01 4.25870040E-01 5.50427370E-01 2.29845153E-04 6.37601698E-02 1.35353580E-01 -1.23406734E-02 -4.40094670E-16 2.63462839E-02 2.66139011E-02 7.44406696E-16 3.90953494E-03 3.87497505E-02 -1.82068123E-16 -2.80729679E-01 1.24168778E-01 4.80648751E-02 9.15860562E-16 -9.97847365E-03 2.50816057E-16 4.35807993E-02 2.08358034E-02 3.23978817E-16 -1.92668373E-03 -9.58057603E-18 3.91402388E-02 -5.84511482E-02 -2.86086176E-01 5.00372175E-01 -2.84293152E-16 6.56229003E-16 1.06951268E-15 -2.53376158E-16 -1.23777050E-02 2.13247674E-16 3.06449154E-16 -3.94999741E-02 -5.42231012E-17 -2.32907946E-15 3.55611372E-01 -1.32394542E-15 6.87047456E-16 1.44472187E-16 1.27799303E-01 -3.09291621E-17 -1.03137066E-02 2.58513177E-16 5.20853739E-17 4.32295800E-02 -4.68952168E-17 -2.65954235E-03 2.57412016E-16 -2.30726512E-16 -2.72072074E-16 6.15196203E-16 3.35398692E-01 1.01502484E-02 -1.87078346E-01 -1.34394387E-01 3.75585780E-04 2.88332233E-16 3.45540694E-02 1.30311145E-02 -2.75435126E-16 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4.06287328E-16 -1.18753340E-02 2.50305374E-16 6.19423747E-17 3.85093630E-02 1.06148140E-16 -3.74211344E-03 -7.94325519E-16 1.12329059E-16 6.26944582E-16 -4.13869785E-16 9.12242416E-02 3.96134579E-16 -1.93569451E-16 3.08365353E-02 -9.21075835E-04 6.22590094E-02 1.03407554E-01 -1.23650893E-03 -4.38703896E-16 -7.38323570E-03 -4.91031958E-03 7.02833254E-17 2.79982935E-02 1.10359271E-02 9.21887786E-16 -8.64483415E-02 -5.61634672E-02 5.09296181E-03 -9.95780198E-16 -2.11034404E-03 -4.38510386E-16 -1.42298906E-02 1.10001610E-03 -4.18977014E-16 -1.32332240E-04 -1.14435239E-16 2.33139267E-02 -4.46871718E-02 -4.68678493E-02 -3.64397590E-02 2.79130645E-16 -8.19145684E-03 1.54408126E-02 -2.00334100E-16 3.16685083E-02 -2.06202172E-04 3.54033433E-03 -1.30761891E-02 6.33145170E-04 1.29651362E-16 -4.13014469E-03 1.90247621E-03 -2.02954387E-16 6.83099186E-04 -5.83240001E-03 -1.15134463E-16 5.88328287E-03 -5.88415331E-03 9.98793322E-03 6.71796868E-16 -5.28147079E-04 -1.48101410E-16 -4.73201636E-03 4.79659587E-03 -1.29872204E-15 -4.60531381E-04 1.17867268E-16 8.30126338E-03 -6.37188697E-03 2.83237830E-02 -5.05241726E-02 6.93044844E-17 -4.78088244E-02 -4.30150573E-03 6.25992568E-16 -1.34445271E-03 2.11689764E+00 1.25824379E-03 -4.50698828E-03 3.54882723E-02 -9.17805692E-04 -1.35042426E-15 1.22908791E-02 -4.66636339E-03 -1.18927555E-16 -8.83211875E-04 1.39503464E-02 3.21791625E-16 -2.45785375E-02 1.51224523E-02 -1.82916105E-02 -6.21152689E-17 -2.45760277E-03 1.58581341E-16 1.07155920E-02 -9.80673937E-03 1.22892368E-16 -2.34612645E-05 5.40036619E-17 -1.34720767E-02 5.21087765E-03 -6.64278031E-02 1.22202228E-01 -2.02774093E-17 1.09860776E-01 1.75041468E-02 1.05670183E-16 8.70513903E-03 -2.53400879E-01 5.85197448E-01 5.01570694E-03 -1.60796948E-02 3.34109328E-02 -3.14193663E-03 3.05204947E-15 1.03664319E-02 -9.91007995E-03 -2.99856786E-17 -5.54476881E-03 1.58011297E-02 -2.13763658E-16 -8.81983185E-03 3.59679630E-02 -9.46570548E-02 1.51736324E-16 1.71497817E-02 7.10636972E-16 1.27583123E-02 -3.50604691E-02 2.06999337E-16 6.18206058E-03 2.23669705E-16 3.31181457E-02 -1.10580123E-01 -1.08533533E-01 4.60721017E-02 -1.70622781E-16 3.74016720E-02 2.66106642E-02 7.27201093E-17 2.25809226E-02 -2.46837949E-01 5.20275675E-01 5.13749453E-01 -1.22355291E-02 -5.02618613E-02 -1.29964233E-01 2.66665012E-03 3.28887517E-16 -3.40606894E-02 -1.58836972E-02 -9.12105879E-16 -1.24725259E-02 -1.29337447E-02 1.20557560E-15 2.49150169E-01 -9.31718480E-02 -2.68066844E-02 -9.83386068E-16 -7.10516641E-04 -2.08712907E-16 -5.44599303E-02 -9.06033551E-03 5.92114474E-16 8.32738319E-04 -2.08596748E-16 6.20248570E-02 -1.66475262E-01 1.02846396E-01 -8.96070705E-02 -3.86793607E-16 -4.49919253E-01 3.27731251E-02 1.23036593E-16 -3.41600909E-02 -2.00734273E-02 3.34415136E-02 1.53297365E-01 8.47531188E-01 -9.35937426E-17 3.42578174E-16 4.97081703E-16 -2.58645366E-16 -5.37092257E-04 -1.60118548E-15 -1.03044277E-15 4.28746374E-02 3.35073732E-16 2.78184794E-15 -3.42245103E-01 -2.06053524E-16 3.79230891E-16 4.36611165E-16 -1.16397009E-01 4.07908295E-16 1.61210184E-03 1.29398367E-16 8.42897773E-17 -4.20916096E-02 9.72515813E-17 2.74569229E-03 -2.60694275E-16 -1.27737214E-16 -1.25393003E-16 -5.90539281E-17 3.79156232E-01 -1.03725917E-16 1.87409367E-16 6.51572133E-02 2.03483300E-16 2.52787204E-16 -4.43892770E-17 -8.91456042E-17 -4.97954164E-16 8.61989760E-01 1.45172236E-02 1.14579213E-01 1.87297363E-01 7.36797770E-03 -1.41602186E-15 4.65615048E-03 -3.49520672E-02 1.10824073E-16 6.17980073E-02 1.08948250E-02 -1.48622226E-16 -9.50176973E-02 9.10451677E-02 8.01506976E-02 5.57142377E-16 -3.87594932E-03 -8.18503061E-17 3.92913653E-02 2.02303462E-02 -2.84680227E-16 -1.45572856E-03 9.87087065E-17 7.42190980E-02 -1.85026596E-01 4.55799249E-03 -4.46099285E-01 7.30109149E-17 -1.20368444E-01 2.39530262E-02 -4.49860313E-17 1.26923669E-01 -2.35115712E-02 4.30056656E-02 1.56051964E-01 -3.18055401E-02 1.71455820E-16 8.36863146E-01 -7.35370979E-03 -3.96615206E-02 -8.00659698E-02 1.89213226E-03 7.54829971E-16 -1.69712731E-02 -3.84018336E-03 -5.70609797E-16 -1.30890736E-02 -8.32454009E-03 1.76644752E-15 1.26896354E-01 -6.67583589E-02 -2.22236312E-02 -7.72984076E-16 2.82843777E-03 -2.70581564E-16 -3.14357288E-02 -7.44917144E-03 1.73393163E-16 1.34127222E-03 -1.50887074E-16 9.75508412E-03 -2.75074942E-02 5.49751707E-02 -5.10474769E-04 2.49541171E-17 -1.41435909E-01 2.39726521E-03 1.68788079E-16 -2.57305888E-02 -2.71861836E-02 6.19274748E-02 8.81075876E-02 3.23863548E-01 -3.36875770E-16 -8.63145835E-02 1.37150199E-01 1.87060095E-16 -4.09217668E-16 -4.18030036E-16 1.02830185E-15 2.69957516E-03 1.59258584E-15 -6.03758263E-16 3.14668974E-02 3.67817132E-17 1.91854269E-15 -2.59185297E-01 7.16576139E-16 -5.87328225E-16 2.11684311E-16 -9.70623168E-02 3.41123568E-16 1.07414820E-02 -2.38521008E-16 3.48421889E-17 -3.42589296E-02 9.75551550E-17 4.59556910E-03 6.02188577E-16 -3.91595202E-16 -2.63117425E-16 -5.85905476E-17 1.46013436E-01 2.07307794E-16 -5.05965711E-17 1.80692845E-02 -4.55381361E-17 -5.44524342E-16 -1.83303780E-16 -1.10044389E-16 2.11491921E-16 4.08348775E-01 -4.33378046E-16 5.49652964E-18 2.00213839E-01 8.36369227E-03 6.92688376E-02 1.07718599E-01 4.60204554E-03 -8.34772247E-16 1.43596066E-02 -1.16868955E-02 1.75101561E-16 3.31464518E-02 9.83933143E-03 -4.75267708E-17 -8.90814673E-02 7.02620006E-02 5.14869480E-02 5.02600507E-16 -1.17156114E-02 7.09290559E-17 3.06032425E-02 1.45722243E-02 -8.39745838E-17 -3.75245221E-03 8.27544094E-17 1.53161288E-02 -3.79372749E-02 -6.29276075E-03 -1.31365967E-01 1.65841432E-16 -1.36248714E-02 1.54154356E-02 -4.97555063E-17 5.19840691E-02 -3.23564088E-02 7.54098745E-02 9.52599829E-02 -8.80402601E-02 1.15580636E-16 3.16632361E-01 -5.69339336E-02 -2.50902099E-16 1.36439515E-01 Cartesian Gradient R N= 9 -3.42701667E-05 3.86410807E-15 1.26185342E-05 -1.72816627E-05 1.03069838E-12 -1.43003465E-05 5.15518294E-05 -1.64135018E-12 1.68181231E-06 Cartesian Force Constants R N= 45 4.61419953E-03 -1.60361309E-11 -3.18811541E-04 2.94212149E-03 -6.39935041E-12 5.33350915E-02 -8.75744021E-03 -1.37053220E-11 -4.48673552E-03 3.37189055E-01 5.32436567E-11 8.00151985E-04 -5.47023759E-11 1.80950780E-10 -2.54577253E-03 4.29358783E-03 -8.24702138E-11 -4.34232970E-02 3.27086107E-01 5.34542384E-10 3.96843868E-01 4.14324076E-03 2.98457373E-11 1.54461398E-03 -3.28431615E-01 -2.33401349E-10 -3.31379695E-01 3.24288374E-01 -3.82068773E-11 -4.81340379E-04 5.89470872E-11 -1.68394701E-10 1.74562060E-03 -4.47227280E-10 2.05704206E-10 -1.26428034E-03 -7.23570930E-03 8.55325838E-11 -9.91179450E-03 -3.22599372E-01 -4.66628429E-10 -3.53420571E-01 3.29835081E-01 3.78405594E-10 3.63332366E-01 Dipole Moment R N= 3 -7.30456182E-01 9.86272574E-15 2.18817484E-01 Dipole Derivatives R N= 27 -2.84540240E+00 -2.12644304E-09 -3.80446673E-01 -2.60511101E-09 -3.20125922E+00 -4.80232465E-09 -1.68917831E-01 3.97792649E-09 -2.33182295E+00 -1.26970334E-03 -1.01043492E-08 3.02418614E+00 1.34279208E-08 6.79509280E-01 9.62465292E-09 6.80958961E-01 -2.20110982E-08 1.64603117E+00 -1.53327887E-01 1.19024995E-08 -2.64373944E+00 -1.15097203E-08 -4.78250068E-01 -4.70318512E-09 -5.12041132E-01 1.69899189E-08 -2.31420822E+00 Polarizability R N= 6 1.61699654E+02 8.91190290E-07 2.55336863E+02 2.61254290E+01 -7.63253886E-08 2.05050665E+02 Polarizability Derivatives R N= 54 -3.16752906E+01 8.53016610E-09 -3.44059863E+01 -2.39881574E+01 -4.89273590E-08 1.86942766E+00 -6.46941474E-09 -3.54287050E+01 2.15468145E-07 -1.68526448E-09 1.80728658E+01 -3.46874756E-10 -7.73643968E+00 2.12405527E-08 6.98257050E+01 3.06660552E+00 -3.81241578E-09 -2.08291226E+01 8.18119750E+01 -1.27782433E-07 4.24795950E+01 4.29648325E+01 -7.36149252E-08 -7.08125652E+00 2.15467815E-08 1.02684410E+02 -3.19417740E-07 1.18757955E-08 -3.29707060E+01 2.20970458E-09 1.66027800E+01 -2.10024871E-09 -1.36315195E+02 -1.33095001E+01 -1.19466600E-07 -1.42043970E+01 -5.01366844E+01 1.19261492E-07 -8.07360868E+00 -1.89766751E+01 1.22542945E-07 5.21182886E+00 -1.50773667E-08 -6.72557051E+01 1.03979451E-07 -1.01905311E-08 1.48978402E+01 -1.86282983E-09 -8.86634037E+00 -1.91404823E-08 6.64894904E+01 1.02428946E+01 1.23288290E-07 3.50335196E+01 HyperPolarizability R N= 10 -2.68408163E+03 -2.47440582E-06 -9.15242133E+03 5.32778739E-05 -4.20911895E+02 -1.54742452E-07 2.62900372E+03 3.64234835E+02 -2.53262554E-06 6.93410643E+02 QEq coupling tensors R N= 18 2.36103001E-01 -1.26413542E-14 2.20052932E-01 -1.06892297E-01 3.74247751E-15 -4.56155933E-01 1.85918465E-01 -1.27697212E-16 -3.25369714E-01 3.02377336E-01 -1.30074290E-16 1.39451249E-01 -3.12029937E-02 1.04399635E-16 1.50992617E-01 -3.28176635E-01 1.11703501E-17 -1.19789624E-01 Mulliken Charges R N= 3 -2.76069343E+00 5.19290975E-02 -2.91235672E-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 -3.09022414E+02 0.00000000E+00 Opt point 1 Geometries R N= 9 2.63942613E-02 2.31467746E-37 -7.93743887E-02 -9.79257613E-02 -6.62939310E-38 3.76267738E+00 1.50282402E+00 -1.65173813E-37 5.43893087E+00 Opt point 1 Gradient at each geome R N= 9 -3.42701667E-05 3.86410807E-15 1.26185342E-05 -1.72816627E-05 1.03069838E-12 -1.43003465E-05 5.15518294E-05 -1.64135018E-12 1.68181231E-06 Optimization Number of geometries I N= 1 1