Cu2CO01 Freq RB3LYP LANL2DZ Number of atoms I 4 Charge I 0 Multiplicity I 1 Number of electrons I 52 Number of alpha electrons I 26 Number of beta electrons I 26 Number of basis functions I 62 Number of independant functions I 62 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 14 13 1002 0 0 100 6 18 -501 Num ILSW I 100 ILSW I N= 100 0 0 0 1 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 26 Highest angular momentum I 2 Largest degree of contraction I 7 Number of primitive shells I 66 Pure/Cartesian d shells I 0 Pure/Cartesian f shells I 0 Virial Ratio R 2.376120258111855E+00 SCF Energy R -5.056189612013317E+02 Total Energy R -5.056189612013317E+02 RMS Force R 1.474333340634794E-04 RMS Density R 7.695104377162410E-10 Atomic numbers I N= 4 29 29 6 8 Nuclear charges R N= 4 1.90000000E+01 1.90000000E+01 6.00000000E+00 8.00000000E+00 Current cartesian coordinates R N= 12 -1.72668319E+00 1.21491593E+00 -5.73434931E-01 8.14159553E-01 -1.86861053E+00 1.01424469E+00 3.46693313E+00 -4.11192304E+00 2.01978041E+00 5.38029518E+00 -5.15114185E+00 2.35809844E+00 Atom Types C N= 4 Int Atom Types I N= 4 0 0 0 0 Force Field I 0 MM charges R N= 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Integer atomic weights I N= 4 63 63 12 16 Real atomic weights R N= 4 6.29295992E+01 6.29295992E+01 1.20000000E+01 1.59949146E+01 Atom residue info I N= 4 0 0 0 0 Atom fragment info I N= 4 0 0 0 0 Atom residue num I N= 4 0 0 0 0 Nuclear spins I N= 4 3 3 0 0 Nuclear ZEff R N= 4 -1.76900000E+01 -1.76900000E+01 -3.60000000E+00 -5.60000000E+00 Nuclear QMom R N= 4 -2.20000000E+01 -2.20000000E+01 0.00000000E+00 0.00000000E+00 Nuclear GFac R N= 4 2.22330000E+00 2.22330000E+00 0.00000000E+00 0.00000000E+00 MicOpt I N= 4 -1 -1 -1 -1 Constraint Structure R N= 12 -1.72668319E+00 1.21491593E+00 -5.73434931E-01 8.14159553E-01 -1.86861053E+00 1.01424469E+00 3.46693313E+00 -4.11192304E+00 2.01978041E+00 5.38029518E+00 -5.15114185E+00 2.35809844E+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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Layers I N= 4 0 0 0 0 Atom Modifiers I N= 4 0 0 0 0 Atom Modified Types C N= 4 Int Atom Modified Types I N= 4 0 0 0 0 Link Atoms I N= 4 0 0 0 0 Atom Modified MM Charges R N= 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Link Distances R N= 16 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 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 MxBond I 2 NBond I N= 4 1 2 2 1 IBond I N= 8 2 0 1 3 2 4 3 0 RBond R N= 8 1.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 Shell types I N= 26 0 0 0 1 1 1 -2 -2 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= 26 3 4 1 3 1 1 4 1 3 4 1 3 1 1 4 1 7 2 1 4 1 7 2 1 4 1 Shell to atom map I N= 26 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 Primitive exponents R N= 66 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 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= 66 -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 -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= 78 -1.72668319E+00 1.21491593E+00 -5.73434931E-01 -1.72668319E+00 1.21491593E+00 -5.73434931E-01 -1.72668319E+00 1.21491593E+00 -5.73434931E-01 -1.72668319E+00 1.21491593E+00 -5.73434931E-01 -1.72668319E+00 1.21491593E+00 -5.73434931E-01 -1.72668319E+00 1.21491593E+00 -5.73434931E-01 -1.72668319E+00 1.21491593E+00 -5.73434931E-01 -1.72668319E+00 1.21491593E+00 -5.73434931E-01 8.14159553E-01 -1.86861053E+00 1.01424469E+00 8.14159553E-01 -1.86861053E+00 1.01424469E+00 8.14159553E-01 -1.86861053E+00 1.01424469E+00 8.14159553E-01 -1.86861053E+00 1.01424469E+00 8.14159553E-01 -1.86861053E+00 1.01424469E+00 8.14159553E-01 -1.86861053E+00 1.01424469E+00 8.14159553E-01 -1.86861053E+00 1.01424469E+00 8.14159553E-01 -1.86861053E+00 1.01424469E+00 3.46693313E+00 -4.11192304E+00 2.01978041E+00 3.46693313E+00 -4.11192304E+00 2.01978041E+00 3.46693313E+00 -4.11192304E+00 2.01978041E+00 3.46693313E+00 -4.11192304E+00 2.01978041E+00 3.46693313E+00 -4.11192304E+00 2.01978041E+00 5.38029518E+00 -5.15114185E+00 2.35809844E+00 5.38029518E+00 -5.15114185E+00 2.35809844E+00 5.38029518E+00 -5.15114185E+00 2.35809844E+00 5.38029518E+00 -5.15114185E+00 2.35809844E+00 5.38029518E+00 -5.15114185E+00 2.35809844E+00 Alpha Orbital Energies R N= 62 -1.92940963E+01 -1.03723952E+01 -4.33401432E+00 -4.24853876E+00 -2.84775802E+00 -2.83681289E+00 -2.83668941E+00 -2.76065423E+00 -2.75352908E+00 -2.75352089E+00 -1.21095197E+00 -6.05010493E-01 -5.06095033E-01 -5.03767069E-01 -4.86761769E-01 -3.15322433E-01 -3.14811369E-01 -3.05808575E-01 -3.05794904E-01 -3.02949095E-01 -2.38333441E-01 -2.31064375E-01 -2.31017408E-01 -2.27684320E-01 -2.27680955E-01 -1.94207342E-01 -9.88057278E-02 -9.85923686E-02 -4.40694060E-02 -1.01835341E-02 -9.92174880E-03 2.01911129E-02 3.63796029E-02 3.91643610E-02 5.04306686E-02 8.34991174E-02 8.52814284E-02 9.22064734E-02 1.36352714E-01 1.46221784E-01 1.65860636E-01 2.43100067E-01 3.24024428E-01 3.33812084E-01 4.72262701E-01 6.11507438E-01 6.62499472E-01 6.66437298E-01 6.89047210E-01 7.62967407E-01 7.63302101E-01 8.06563058E-01 8.13802248E-01 8.59793490E-01 8.73287967E-01 8.73431340E-01 9.94490022E-01 1.08653324E+00 1.10603912E+00 1.64127102E+00 2.39836485E+00 4.82197397E+00 Alpha MO coefficients R N= 3844 4.56679796E-05 8.20827061E-05 -1.05002386E-03 4.90936660E-06 -7.95901520E-06 4.40524172E-06 -1.17324691E-04 1.63370868E-04 -8.73480169E-05 7.72615918E-05 8.70149703E-05 -7.25187467E-05 4.08758496E-07 -5.52981463E-07 1.32030107E-06 7.75865331E-07 1.02636669E-06 -5.08047632E-06 7.30826999E-06 -1.27469268E-05 -6.87691752E-06 -1.34692020E-05 3.09269759E-04 3.74920187E-04 6.52915321E-04 7.28108998E-06 -1.09474760E-05 5.96090928E-06 -1.75916394E-04 8.69693800E-05 -2.53369562E-05 -5.57367318E-04 4.16029992E-04 -1.74290375E-04 -1.48437377E-05 1.05257035E-05 -5.72852159E-06 1.15833681E-05 -2.66567265E-05 9.94302754E-05 -6.94191345E-05 3.85983137E-05 -7.79973862E-05 1.77146263E-04 9.01608903E-05 -4.84959824E-05 2.62558753E-03 -1.74300648E-04 1.24679360E-04 -5.08786379E-05 1.57689372E-03 -8.92206646E-04 3.02694798E-04 9.98823815E-01 6.74801043E-03 -5.15990131E-03 -1.63990473E-03 8.88781710E-04 -2.88689618E-04 1.53624038E-03 -8.18768173E-04 2.61201254E-04 1.06744118E-03 1.70504327E-03 1.42837941E-03 1.32892527E-05 -2.54868399E-06 -7.68707540E-07 8.20040887E-04 -1.31394296E-03 7.25384386E-04 8.23009787E-05 -5.27937523E-05 1.99718890E-05 -4.42403155E-06 8.07598732E-07 7.09325653E-06 1.19128708E-05 -5.29765152E-06 2.49599330E-05 -7.39259833E-06 -3.13969156E-05 -5.86205777E-05 3.31983376E-05 1.54764100E-03 2.42433116E-03 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3.66142704E-02 1.04396979E-01 -2.55051785E-02 -1.54078703E-01 -2.66882274E-01 1.32764776E-01 -2.17976025E-01 3.17947635E-02 3.82304368E-01 6.18485819E-01 -2.51970371E-01 -6.30856472E-02 -7.61683263E-02 2.41595720E-01 -5.62688446E-04 1.62515506E-02 -1.07516765E-02 1.35102125E-02 -2.87907470E-01 1.89832033E-01 1.74941902E-02 1.41038933E-01 -9.74600927E-02 1.57605273E-01 -6.19821363E-02 -1.06970296E-01 -2.87401348E-01 2.25563148E-01 -3.78690783E-01 1.50079292E-01 2.54391033E-01 6.87786033E-01 -5.43371556E-01 2.89023323E-02 -1.74369891E-01 1.03446063E-01 2.38730598E-01 -2.71551443E-01 1.37014316E-01 -1.20223739E-01 -3.69595117E-02 4.69620884E-02 -1.15813447E-02 2.12050757E-01 -3.79341596E-01 1.80348071E-02 -1.76964564E-02 8.43104882E-03 2.20761258E-01 -1.76252296E-02 -2.92033861E-02 -2.02173815E-02 -8.59594254E-02 5.28423848E-01 -1.63101760E-03 4.51124220E-03 -2.71111385E-03 -7.61074431E-02 5.54340962E-02 -2.28763351E-02 3.12232405E-02 -1.22259009E-01 7.58901636E-02 -1.43688985E-02 2.02684675E-02 -3.12459575E-02 -1.52826499E-02 -3.77703411E-02 5.81113528E-02 -8.19372716E-02 1.21021436E-01 5.74236362E-02 1.52930778E-01 2.25117037E-01 5.41946728E-01 -4.44555177E-01 -1.46268176E-02 1.67664960E-02 -8.48200605E-03 4.97129760E-01 -2.75038740E-01 9.12588753E-02 1.98357292E-01 -1.51334594E-01 6.42094863E-02 5.65074907E-02 -3.77640130E-02 1.80247724E-02 -4.84374830E-02 9.86534323E-02 -2.10223704E-01 1.50225708E-01 -8.87746631E-02 1.57152006E-01 -3.78707351E-01 -1.92894134E-02 -8.63529627E-02 -2.65121593E+00 -2.35356123E-01 8.63578230E-02 -1.38912114E-02 -7.82678506E-01 2.33441591E-01 -1.02542815E-02 8.55415584E-02 -1.97042022E+00 3.70144950E+00 1.55306722E-02 -2.83328887E-02 1.60495166E-02 -9.03797972E-01 5.94795994E-01 -2.29278655E-01 -1.61922144E+00 -3.01973054E+00 -3.97129727E-01 -1.39344088E-02 1.27299916E-02 -5.91402301E-03 -1.54837461E+00 1.96580692E+00 -1.02546207E+00 2.03807239E-01 -2.62995272E-01 1.37807326E-01 -5.03549663E-02 6.62937329E-02 -8.31094152E-02 -2.94174528E-02 -1.27335733E-01 2.20430135E-01 -2.87726125E-01 3.57268098E-01 1.22078259E-01 5.54483401E-01 3.22902134E-01 7.46546753E-01 5.63700579E-01 1.18156790E-02 -2.04445328E-02 1.14620865E-02 -2.97459750E+00 3.22540117E+00 -1.60181401E+00 2.45621126E-01 -2.38601827E-01 1.13748499E-01 3.71565006E-02 -5.71926727E-02 8.05970376E-02 4.19667138E-02 1.03859649E-01 -1.34988874E-01 2.19703765E-01 -3.18427735E-01 -1.79911398E-01 -3.91677255E-01 -7.25325767E-03 -8.62958196E-01 3.45338566E+00 3.08658906E-01 -1.32808729E-01 3.13202596E-02 -8.17909387E-01 4.60418179E-01 -1.55566633E-01 -1.64142930E-03 1.70569493E-01 -6.19195931E-01 1.01821148E-02 -3.80727864E-02 2.35404533E-02 3.60924019E-01 -1.08998843E-01 5.68839656E-03 4.99426765E-01 6.83463887E-01 5.43913847E-01 1.68359027E-02 -1.45855301E-02 6.61467276E-03 -6.59986394E-02 -1.00446676E-01 7.93721109E-02 5.43667904E-01 -4.25316375E-01 1.83073043E-01 -3.07555367E-02 3.74524873E-02 -4.21794316E-02 -9.29633492E-03 -7.42003581E-02 1.47997950E-01 -1.80917383E-01 2.05389096E-01 4.70903170E-02 3.57853976E-01 2.47146554E+00 4.24365726E+00 -1.74143544E+00 4.53269638E-02 -2.41877707E-02 7.73144729E-03 2.67887316E+00 -2.39283373E+00 1.10059514E+00 -7.77177905E-01 5.16052020E-01 -2.00280489E-01 3.89267066E-02 -3.89474291E-02 3.52089191E-02 -7.70622590E-03 8.37309419E-02 -2.70930806E-01 2.69919029E-01 -2.48500860E-01 5.14368276E-02 -5.81141258E-01 4.02441353E-02 1.06995947E+00 -3.52264073E+00 5.95201089E-02 -6.20112310E-02 3.03630956E-02 3.05810716E+00 -2.44117803E+00 1.06234738E+00 4.30827416E-03 6.88565861E-01 -2.08793988E+00 1.31512830E-01 -1.38595486E-01 6.81591559E-02 -1.49183353E-01 4.28448768E-01 -2.58651949E-01 Total SCF Density R N= 1953 2.00950053E+00 1.71230958E-02 4.17158309E-01 -9.47481012E-03 1.70524270E-01 2.06803176E-01 -3.74501927E-03 -2.85170485E-02 6.50026003E-03 1.99129957E+00 3.69459796E-03 3.36188030E-02 -8.95542700E-03 -4.41227350E-04 1.99147181E+00 -1.74219373E-03 -1.60586872E-02 5.16870547E-03 1.76232379E-04 -2.06105639E-04 1.99101878E+00 -1.86585710E-03 2.66774885E-02 3.30078625E-02 3.41421827E-02 1.42894113E-03 -5.37331824E-04 9.27512431E-03 2.53054972E-03 -3.38243095E-02 -4.01793162E-02 2.21053979E-03 3.44206846E-02 4.97504243E-04 -5.30421140E-03 1.10118321E-02 -1.33890892E-03 1.32376303E-02 1.81473414E-02 -9.12432207E-04 4.64250845E-04 3.58414840E-02 2.35262379E-03 -2.67166133E-03 5.99462582E-03 -4.15513751E-04 -8.33157591E-03 2.07695185E-02 -1.25954752E-02 -4.59820026E-03 2.36709138E-03 2.41695681E-03 -3.67184400E-03 1.84850231E-03 6.07927185E-03 3.56283184E-04 1.37972168E-02 -2.41420519E-02 -4.27605975E-03 -1.09511889E-02 -2.70074171E-03 -3.63581481E-03 3.90521602E-03 -2.30466563E-03 -5.71866489E-03 8.03503164E-03 -1.51472925E-04 -1.40061882E-02 9.18125634E-03 2.47605559E-03 -3.05837931E-03 -1.47062823E-02 1.44369029E-03 -1.72076564E-03 3.84554047E-04 2.92119265E-03 -3.60822751E-03 3.20593499E-03 1.52158373E-03 2.21937824E-02 1.27607540E-01 1.17207289E-03 -1.49606259E-03 4.58763872E-04 2.40697545E-02 -2.93859852E-02 -7.35226832E-03 2.75354627E-02 -3.19334015E-02 -4.22927169E-03 1.50454494E+00 -2.02677673E-03 -2.55107404E-02 -1.60254303E-01 -1.31545862E-03 1.41791105E-03 -1.50577648E-03 -2.97182360E-02 2.07855406E-02 -2.89107213E-02 -3.35368924E-02 2.51834163E-02 -2.95094704E-02 -4.75936162E-03 1.50403147E+00 2.89197206E-03 2.96179375E-02 1.94497708E-01 1.53137123E-03 -2.09821640E-03 1.96467065E-03 2.05109408E-02 -3.89139594E-02 3.52755527E-02 2.70948043E-02 -4.19365024E-02 3.57413160E-02 5.71815481E-03 1.64181875E-02 1.49703415E+00 1.45037972E-03 8.13023302E-03 6.22018499E-02 6.55808191E-05 -1.61341194E-03 4.85803445E-04 -1.20260780E-02 -3.17201894E-02 4.38741605E-03 -9.54345927E-03 -3.15390578E-02 4.28631093E-03 -3.97535775E-03 -8.08954918E-03 -1.06630606E-02 1.48939263E+00 3.92249628E-03 5.23091960E-02 3.14478561E-01 2.91426923E-03 -3.30838963E-03 1.72061206E-03 5.53574163E-02 -5.93753395E-02 1.93709321E-02 6.47440933E-02 -6.64991302E-02 2.20558976E-02 -1.87658953E-02 1.04216101E-02 -8.88262911E-03 -5.27298370E-04 1.48929908E+00 9.71175474E-04 4.23620376E-03 4.29287300E-02 6.26780123E-04 -8.08720142E-04 1.44517224E-03 7.96612571E-03 -9.71463867E-03 -2.35703524E-03 9.65170676E-03 -1.12447882E-02 -1.24482740E-03 5.08098951E-01 -1.36941778E-03 1.64626961E-03 -7.96731375E-04 -3.73183894E-03 1.71690608E-01 -1.28430862E-03 -4.22321544E-03 -5.39157756E-02 -9.29979753E-04 1.86298567E-03 -1.05590702E-04 -9.85889810E-03 6.92584061E-03 -9.54741368E-03 -1.18088596E-02 9.03403320E-03 -1.03669262E-02 -1.39036670E-03 5.08105855E-01 3.34551882E-03 -1.90357676E-03 1.57217972E-03 -4.79557509E-04 1.71812085E-01 1.72982473E-03 4.70156788E-03 6.54994062E-02 1.91824492E-03 -1.76419805E-03 1.97200436E-04 6.84486499E-03 -1.29120965E-02 1.16670726E-02 9.67142202E-03 -1.48697321E-02 1.25895609E-02 1.61533602E-03 3.30937326E-03 5.06653251E-01 -2.28323793E-03 -1.13348463E-03 5.65338121E-04 2.12454411E-04 1.71702298E-01 7.54863625E-04 1.15365648E-03 2.10602530E-02 1.59657232E-03 2.26594258E-04 4.44028502E-04 -3.87998554E-03 -1.04531663E-02 1.48646797E-03 -3.11556980E-03 -1.09620841E-02 1.57644447E-03 -8.16394489E-04 -1.92922478E-03 -2.31216454E-03 5.04260128E-01 1.08426002E-04 -5.11430400E-05 -4.25203503E-04 -2.63613744E-04 1.70789070E-01 2.47767649E-03 9.35959983E-03 1.05814536E-01 1.84116474E-03 -2.68606126E-03 1.93875360E-03 1.83474423E-02 -1.96667610E-02 6.52249808E-03 2.27753451E-02 -2.35303201E-02 8.09280810E-03 -3.77302575E-03 1.53712260E-03 -1.09250773E-03 4.87736115E-05 5.05721356E-01 -2.13856062E-04 -3.74319338E-04 5.61922304E-04 2.19510357E-04 1.72206326E-01 -2.83934639E-03 5.51642471E-03 5.62465122E-03 3.34607240E-04 -1.30228166E-03 8.16340269E-04 2.25039823E-03 -2.38553705E-03 1.10874542E-03 -1.78498381E-03 1.49854746E-03 -7.63445800E-04 -6.17266591E-04 8.46799903E-04 -8.01293335E-04 -2.45294398E-05 -1.57041444E-03 -1.30969318E-03 1.68246460E-03 -1.94057955E-03 -4.99596515E-04 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1.77140541E-02 3.07224307E-03 1.06328197E-01 1.13295236E-01 2.05028708E-02 1.92660330E-03 1.81348720E-02 1.33391064E-03 1.73673746E-02 -4.08962463E-02 -5.75587133E-02 6.47113004E-02 2.85478584E-01 1.08742371E-02 3.68148154E-02 1.06928449E-01 1.90498491E-04 1.40825282E-02 1.03303591E-02 1.09712416E-05 4.97796001E-04 -4.10873518E-03 -1.55651153E-04 -5.96267560E-04 7.64338695E-03 2.50923911E-04 -4.47955082E-04 -5.31911285E-03 -1.37290191E-02 -9.08013160E-03 1.31913697E-02 7.09616079E-04 -8.50052787E-03 -4.47694554E-03 -2.75181844E-03 3.94921300E-03 2.46967369E-04 -3.08033877E-03 2.43460816E-03 1.44198294E-02 5.47414428E-03 3.85075524E-03 -3.10929853E-03 2.35999814E-04 9.74031343E-04 -5.55442896E-04 -6.44214151E-03 -4.69796786E-04 4.39488994E-04 8.20685311E-03 -6.20231443E-02 -7.60453206E-02 6.91665106E-02 1.08982099E-02 -3.80582292E-02 -2.18202425E-02 -2.56658435E-02 2.35365814E-02 3.87024328E-03 -1.39515645E-02 1.54070572E-03 -4.38254777E-03 -3.71120857E-03 -3.47449152E-02 2.11549542E-02 1.66001333E-01 -5.01515832E-04 1.50097604E-03 1.96844857E-02 -5.53502595E-03 1.29238215E-02 1.97259763E-02 -2.14987929E-02 9.99234258E-03 3.17385139E-01 -1.30145821E-02 5.83869809E-03 1.24448969E-01 Cartesian Gradient R N= 12 -6.47273579E-05 4.67288846E-05 -2.35179358E-05 3.77163690E-05 -3.50463254E-06 3.19783896E-05 -3.00864469E-04 1.29947418E-04 -6.13398822E-05 3.27875458E-04 -1.73171670E-04 5.28794284E-05 Cartesian Force Constants R N= 78 2.80182205E-02 -3.19195319E-02 3.97465337E-02 1.64447629E-02 -1.97449499E-02 1.15847883E-02 -2.90976143E-02 2.98750606E-02 -1.54342374E-02 8.61947195E-02 3.00878840E-02 -4.08093912E-02 1.87959883E-02 -6.82773867E-02 8.13395406E-02 -1.55811954E-02 1.88414880E-02 -1.41364903E-02 3.22765189E-02 -3.24103460E-02 2.94520225E-02 3.26939108E-03 2.59050605E-03 -1.36578701E-03 -5.41831183E-02 3.30121509E-02 -1.50824329E-02 8.36977103E-01 1.84113611E-03 2.99855755E-03 1.15769457E-03 2.98408203E-02 -4.32654782E-02 1.22991720E-02 -4.60489827E-01 2.85277632E-01 -8.59088261E-04 1.01117129E-03 4.72816000E-03 -1.29659999E-02 1.17136047E-02 -2.17928396E-02 1.55634102E-01 -9.16164714E-02 5.19612287E-02 -2.18999729E-03 -5.46034788E-04 3.55261543E-04 -2.91398690E-03 5.17735178E-03 -1.61289052E-03 -7.86063376E-01 4.28807870E-01 -1.41809014E-01 7.91167360E-01 -9.48820937E-06 -1.93570007E-03 -2.08733045E-04 8.56150569E-03 2.73532871E-03 1.26968595E-03 4.24887170E-01 -2.45010711E-01 7.88916954E-02 -4.33439187E-01 2.44211083E-01 -4.47921614E-06 -1.07709437E-04 -2.17645800E-03 -3.87628148E-03 1.90075296E-03 6.47730734E-03 -1.39185882E-01 7.81596048E-02 -3.48965491E-02 1.43066643E-01 -7.99526483E-02 3.05956998E-02 Dipole Moment R N= 3 2.64771140E-01 -3.77913624E-01 2.03318918E-01 Dipole Derivatives R N= 36 -1.53301891E-01 1.03125978E-01 -5.33223100E-02 5.55359717E-02 -1.48429315E-01 4.24107162E-02 -2.14780943E-02 3.35075690E-02 -8.78290566E-02 -1.08332583E-01 -3.16757096E-02 2.75003484E-02 -7.42254508E-02 7.72929643E-02 -8.77211762E-02 5.58711240E-02 -9.55607735E-02 -2.14071306E-02 1.76494745E+00 -1.19465531E+00 5.25266168E-01 -4.89054805E-01 5.88320687E-01 -1.02939000E-01 5.37344040E-02 2.83623189E-02 2.69304517E-01 -1.50331298E+00 1.12320504E+00 -4.99444209E-01 5.07744282E-01 -5.17184336E-01 1.48249462E-01 -8.81274345E-02 3.36908874E-02 -1.60068334E-01 Polarizability R N= 6 1.02651951E+02 -3.34076134E+01 9.63241129E+01 1.53686033E+01 -1.45392317E+01 7.21163263E+01 Polarizability Derivatives R N= 72 -2.05810856E+01 7.99120489E+00 -6.12504042E+00 -3.82630112E+00 -8.21767021E-02 -5.86955743E+00 1.08568441E+01 -1.02084881E+01 2.38185150E+01 1.70879499E+00 -4.91576488E+00 7.18378483E+00 -5.82480553E+00 2.33395713E+00 -5.35020142E+00 -7.53710025E+00 8.00485015E+00 -1.07338559E+01 1.41962500E+01 -7.63764010E+00 2.94969250E+00 3.75095444E+00 4.44651203E-01 2.73475192E+00 -6.32127491E+00 2.52001243E+00 -1.28974059E+01 1.08538219E+00 7.73953729E-01 -3.67805233E+00 2.99836975E+00 1.18373857E+00 1.70691146E-01 2.99303085E+00 -4.34652274E+00 8.43570685E+00 -3.19204540E+01 3.26260262E+01 -1.21834514E+01 -1.48523614E+01 9.76495351E+00 5.74403675E+00 1.25490372E+00 -2.60605228E+00 -7.88785478E-01 -2.18073949E+00 2.58524833E+00 -6.17756942E+00 3.36363631E+00 -6.45340022E+00 1.00004114E+01 -9.62377559E-01 1.90104556E-02 -2.40010886E+00 3.83052896E+01 -3.29795909E+01 1.53587993E+01 1.49277081E+01 -1.01274280E+01 -2.60923124E+00 -5.79047292E+00 1.02945279E+01 -1.01323236E+01 -6.13437687E-01 1.55656282E+00 2.67183693E+00 -5.37200527E-01 2.93570452E+00 -4.82090112E+00 5.50644696E+00 -3.67733787E+00 4.69825795E+00 HyperPolarizability R N= 10 -1.35899143E+02 -2.31769096E+02 3.87104357E+01 5.65115157E+02 8.79444148E+01 -1.06620781E+02 -8.70087413E+01 -2.11361825E+02 2.31572317E+02 -3.20348574E+02 QEq coupling tensors R N= 24 1.09838036E-02 1.39776172E-01 -7.03421622E-02 -7.78850903E-02 1.03445278E-01 5.93583586E-02 -1.95806188E-01 3.25092096E-01 1.33504538E-03 -1.39907754E-01 9.20172308E-02 1.94471143E-01 3.96626201E-01 -3.81291947E-01 -1.00905788E-01 1.19508937E-01 -8.06022216E-02 -2.95720412E-01 6.76201269E-02 -6.42376464E-02 -8.31033365E-03 1.30014087E-02 -4.19327468E-02 -5.93097932E-02 Mulliken Charges R N= 4 -2.39668115E-02 -3.95371264E-02 1.27098181E-01 -6.35942434E-02