Cu2CO02 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 26 5 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 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 2.376117124492092E+00 SCF Energy R -5.056189576407979E+02 Total Energy R -5.056189576407979E+02 RMS Force R 3.377192758920327E-05 RMS Density R 8.790269783587860E-11 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 -1.84413283E+00 1.18730880E+00 2.77096491E+00 1.24970806E+00 -1.36503488E+00 1.22546384E+00 3.64749081E+00 -3.95760287E+00 4.46085330E-01 4.88163868E+00 -5.78143052E+00 3.76174510E-01 Atom Types C N= 4 Int Atom Types I N= 4 0 0 0 0 Force Field I 0 MM charges R N= 4 1.90000000E+01 1.90000000E+01 6.00000000E+00 8.00000000E+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 -1.84413283E+00 1.18730880E+00 2.77096491E+00 1.24970806E+00 -1.36503488E+00 1.22546384E+00 3.64749081E+00 -3.95760287E+00 4.46085330E-01 4.88163868E+00 -5.78143052E+00 3.76174510E-01 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 2 2 2 2 IBond I N= 8 2 4 1 3 2 4 1 3 RBond R N= 8 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+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 -1.84413283E+00 1.18730880E+00 2.77096491E+00 -1.84413283E+00 1.18730880E+00 2.77096491E+00 -1.84413283E+00 1.18730880E+00 2.77096491E+00 -1.84413283E+00 1.18730880E+00 2.77096491E+00 -1.84413283E+00 1.18730880E+00 2.77096491E+00 -1.84413283E+00 1.18730880E+00 2.77096491E+00 -1.84413283E+00 1.18730880E+00 2.77096491E+00 -1.84413283E+00 1.18730880E+00 2.77096491E+00 1.24970806E+00 -1.36503488E+00 1.22546384E+00 1.24970806E+00 -1.36503488E+00 1.22546384E+00 1.24970806E+00 -1.36503488E+00 1.22546384E+00 1.24970806E+00 -1.36503488E+00 1.22546384E+00 1.24970806E+00 -1.36503488E+00 1.22546384E+00 1.24970806E+00 -1.36503488E+00 1.22546384E+00 1.24970806E+00 -1.36503488E+00 1.22546384E+00 1.24970806E+00 -1.36503488E+00 1.22546384E+00 3.64749081E+00 -3.95760287E+00 4.46085330E-01 3.64749081E+00 -3.95760287E+00 4.46085330E-01 3.64749081E+00 -3.95760287E+00 4.46085330E-01 3.64749081E+00 -3.95760287E+00 4.46085330E-01 3.64749081E+00 -3.95760287E+00 4.46085330E-01 4.88163868E+00 -5.78143052E+00 3.76174510E-01 4.88163868E+00 -5.78143052E+00 3.76174510E-01 4.88163868E+00 -5.78143052E+00 3.76174510E-01 4.88163868E+00 -5.78143052E+00 3.76174510E-01 4.88163868E+00 -5.78143052E+00 3.76174510E-01 Alpha Orbital Energies R N= 62 -1.92937319E+01 -1.03718351E+01 -4.33258321E+00 -4.24557845E+00 -2.84636939E+00 -2.83525475E+00 -2.83516882E+00 -2.75766607E+00 -2.75060678E+00 -2.75059081E+00 -1.21098035E+00 -6.05226899E-01 -5.05991447E-01 -5.03994111E-01 -4.86773281E-01 -3.13694789E-01 -3.13128219E-01 -3.04139694E-01 -3.04134435E-01 -3.01375421E-01 -2.35486931E-01 -2.28043647E-01 -2.27997513E-01 -2.24733498E-01 -2.24730180E-01 -1.90910008E-01 -9.86678665E-02 -9.83382652E-02 -3.90709755E-02 -6.53091092E-03 -6.36058848E-03 1.80386903E-02 3.92190287E-02 4.09579810E-02 5.80864242E-02 8.83983079E-02 8.89422306E-02 9.24718928E-02 1.41427349E-01 1.49492437E-01 1.69385458E-01 2.43647286E-01 3.23410637E-01 3.33056543E-01 4.72318934E-01 6.10537848E-01 6.62460852E-01 6.66663048E-01 6.88993087E-01 7.65076894E-01 7.65455270E-01 8.08352909E-01 8.15607166E-01 8.63323914E-01 8.76429002E-01 8.76569346E-01 9.96018561E-01 1.08919437E+00 1.10914644E+00 1.64120829E+00 2.40361349E+00 4.82243998E+00 Alpha MO coefficients R N= 3844 4.61776079E-05 8.30306469E-05 -1.04530568E-03 7.65150768E-06 -5.05594573E-06 -4.67235905E-06 -1.58925168E-04 1.17964466E-04 8.82207399E-05 -5.97441720E-05 -6.43015639E-05 1.07017540E-04 2.09707638E-07 1.40918543E-06 -6.60025215E-07 -6.29568889E-07 1.11980328E-06 -4.04150832E-06 -1.32811967E-05 8.12867773E-06 5.83110101E-06 -1.38900286E-05 3.08818939E-04 3.74267288E-04 6.48969348E-04 1.05742801E-05 -7.38144256E-06 -6.19018932E-06 -1.03973334E-04 1.64995608E-04 -1.51094102E-06 -4.55652349E-04 5.39571948E-04 1.16418806E-04 -1.69990720E-05 -3.04981376E-06 5.67088877E-06 -7.57027666E-06 -2.86781080E-05 1.13293916E-04 2.06447151E-05 -3.66726069E-05 5.11940012E-05 1.91239254E-04 9.01950927E-05 -4.84219080E-05 2.62399965E-03 -1.38307827E-04 1.68896711E-04 3.18822089E-05 1.04762946E-03 -1.50599265E-03 -8.80581577E-05 9.98823723E-01 6.74824325E-03 -5.15932822E-03 -1.05639970E-03 1.56342779E-03 5.82977086E-05 9.77395587E-04 -1.46284699E-03 -4.28227446E-05 1.06567198E-03 1.70185889E-03 1.41982699E-03 4.60804314E-06 -1.23358812E-05 3.50285483E-06 1.26583533E-03 -8.43725713E-04 -7.68773150E-04 5.97041731E-05 -7.90939312E-05 -9.48200682E-06 -7.00908907E-06 8.83512394E-06 -2.29688651E-06 -8.70350089E-06 -6.19024513E-06 3.80422757E-05 -4.01482732E-05 8.23790422E-06 4.24584862E-05 3.79858254E-05 1.54679624E-03 2.42271602E-03 -7.64564851E-04 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-9.51467953E-03 1.18589840E-01 -5.03637211E-03 -5.01951255E-03 3.86338611E-03 1.32114855E-02 7.76954199E-04 2.98279363E-02 -7.13918159E-02 -9.45512601E-02 7.84778978E-02 2.11792977E-01 -8.90463861E-03 4.12081148E-02 6.88794470E-02 -4.25874034E-05 -2.46234098E-02 -1.37395837E-02 8.66278106E-04 -5.58333765E-04 -4.42374662E-03 -1.09317207E-03 5.62709985E-04 8.46833112E-03 1.37910210E-04 -3.47128471E-04 -5.03399912E-03 1.52178218E-02 -1.45478189E-02 1.05336907E-02 2.76272440E-04 9.09552285E-03 5.04746097E-03 -4.37904941E-03 3.18302651E-03 8.22076103E-05 3.47873588E-03 -3.45149420E-03 -1.91699370E-02 -9.54370636E-03 -5.93529552E-03 5.94617550E-03 1.14920288E-03 3.19148305E-03 -2.45145924E-03 -8.48311738E-03 1.04997297E-03 -8.15354579E-04 8.23858594E-03 5.72903040E-02 -7.46206364E-02 7.76336973E-02 3.84757237E-03 4.30208687E-02 2.06124401E-02 -2.52578217E-02 2.61156256E-02 1.46637307E-03 1.63254470E-02 -2.95182610E-04 1.86416797E-03 7.90643619E-03 7.33846703E-03 -6.32670577E-03 1.69864768E-01 -1.03729486E-04 2.54987321E-03 1.88258804E-02 1.84329023E-03 -3.65217876E-03 -7.63354467E-03 -3.56023077E-04 -3.40242995E-03 3.23770553E-01 1.05299933E-03 -4.13936641E-03 1.28503001E-01 Cartesian Gradient R N= 12 2.49996150E-05 4.31412249E-06 7.43845568E-06 3.25745534E-06 -2.13742575E-05 5.16534051E-06 -5.70137265E-05 7.23903031E-05 -1.04685413E-05 2.87566562E-05 -5.53301682E-05 -2.13525489E-06 Cartesian Force Constants R N= 78 4.02475655E-02 -3.23477742E-02 2.82744341E-02 -1.92872584E-02 1.61300111E-02 1.09966655E-02 -4.11684488E-02 3.04439135E-02 1.83824861E-02 8.63335414E-02 3.02857362E-02 -2.93911156E-02 -1.52184551E-02 -7.06473260E-02 8.42382549E-02 1.84836781E-02 -1.53819973E-02 -1.36470377E-02 -2.96389327E-02 2.71335180E-02 2.64366648E-02 2.85171403E-03 1.95307400E-03 1.20807694E-03 -4.65901285E-02 3.16750756E-02 1.11090236E-02 3.82438632E-01 2.50712481E-03 3.27724168E-03 -1.33149611E-03 3.41107361E-02 -5.25994378E-02 -1.15739988E-02 -5.17699201E-01 7.65621767E-01 8.33013134E-04 -7.41274676E-04 4.86127176E-03 9.45948174E-03 -9.00585872E-03 -1.98977420E-02 -3.38219140E-02 4.23301276E-02 2.63114574E-02 -1.93083077E-03 -4.92132862E-05 -3.03304632E-04 1.42503596E-03 8.68651429E-03 4.62309417E-05 -3.38700218E-01 4.81081340E-01 2.35294191E-02 3.39206013E-01 -4.45086810E-04 -2.16056015E-03 4.19940082E-04 6.09267644E-03 -2.24770148E-03 -1.77521773E-04 4.84071051E-01 -7.16299571E-01 -3.25829942E-02 -4.89718641E-01 7.20707832E-01 -2.94328689E-05 -6.73909132E-06 -2.21089956E-03 1.79696486E-03 -2.90920415E-03 7.10811494E-03 2.15048134E-02 -2.94246326E-02 -1.12749871E-02 -2.32723454E-02 3.23405758E-02 6.37777176E-03 Dipole Moment R N= 3 3.69557190E-01 -2.69480165E-01 -2.08407339E-01 Dipole Derivatives R N= 36 -1.53220902E-01 6.28887188E-02 4.62352534E-02 9.91235131E-02 -1.49726066E-01 -5.05035448E-02 2.17691723E-02 -1.21601849E-02 -8.39956979E-02 5.03637569E-02 -6.17293969E-02 -9.06157596E-02 -2.91987334E-02 -9.49642063E-02 4.48254812E-02 -1.12380141E-01 7.88802403E-02 -9.51629584E-03 8.19839898E-01 -6.60118026E-01 -1.04399861E-01 -1.19990430E+00 1.63757076E+00 3.60935915E-01 2.59712073E-01 -2.08754390E-01 1.64100968E-01 -7.16982754E-01 6.58958701E-01 1.48780367E-01 1.12997952E+00 -1.39288049E+00 -3.55257855E-01 -1.69101096E-01 1.42034324E-01 -7.05889829E-02 Polarizability R N= 6 9.94414568E+01 -3.46804088E+01 1.01183749E+02 -1.27572881E+01 1.24241328E+01 7.04005688E+01 Polarizability Derivatives R N= 72 -2.42594271E+01 9.94289986E+00 -1.04694674E+01 4.23513978E+00 -1.15148130E+00 -6.93784544E+00 6.66465923E+00 -8.45541217E+00 2.05399376E+01 9.66664687E-02 3.43094319E+00 5.73695388E+00 5.91031777E+00 -2.86691238E+00 5.88107227E+00 -8.29609132E+00 7.53584022E+00 9.98834833E+00 1.36967951E+01 -3.36656605E+00 6.19445114E+00 -9.39503779E-01 -1.42976624E+00 3.29717488E+00 -3.47037280E+00 7.39648606E+00 -1.39452342E+01 -8.95744685E-01 -3.22152579E+00 -2.40894577E+00 -4.48354693E-02 -1.70654571E+00 -2.40807182E+00 3.72493281E+00 -2.52538392E+00 -8.67689118E+00 -5.45208574E+00 8.63976878E+00 -4.04974835E+00 -1.11466383E+00 1.50976231E+00 7.30348107E+00 1.35338236E+01 -3.11948557E+01 2.84104686E+01 -6.74787014E+00 1.05102501E+01 -7.60983611E+00 -1.48195598E+01 1.32342288E+01 -8.69251299E+00 3.07174182E+00 -2.33788438E+00 2.57793960E+00 1.60147177E+01 -1.52161026E+01 8.32476466E+00 -2.18097217E+00 1.07148524E+00 -3.66281051E+00 -1.67281101E+01 3.22537818E+01 -3.50051720E+01 7.54694836E+00 -1.07196675E+01 4.28182800E+00 8.95407748E+00 -8.66077069E+00 5.21951254E+00 1.49941669E+00 -2.67257192E+00 -3.88939675E+00 HyperPolarizability R N= 10 -4.84548470E+02 -1.09927403E+02 2.26308368E+02 1.78586443E+02 8.71241902E+01 6.05195711E+01 -2.99527854E+01 -2.79111590E+02 2.56828408E+02 2.90228630E+02 QEq coupling tensors R N= 24 -7.12759978E-02 1.41312337E-01 7.04102042E-03 9.61406509E-02 -7.20394209E-02 6.42349773E-02 -5.49634938E-02 3.56612118E-01 -1.74521645E-01 6.93814901E-02 -9.49701947E-02 2.29485139E-01 -2.20375406E-02 -4.35300058E-01 3.30040853E-01 -2.92261056E-02 1.48373560E-02 -3.08003312E-01 -5.73499351E-03 -7.62205989E-02 5.22560812E-02 -3.14115337E-02 -1.16426037E-02 -4.65210877E-02 Mulliken Charges R N= 4 1.19547743E-03 -5.62024123E-02 1.22689415E-01 -6.76824797E-02 Optimization MaxStp I 2 Optimization Job offset I 0 Optimization Num results per geometry I 2 Optimization Num geometry variables I 12 Opt point 1 Results for each geome R N= 2 -5.05618958E+02 0.00000000E+00 Opt point 1 Geometries R N= 12 -1.84413283E+00 1.18730880E+00 2.77096491E+00 1.24970806E+00 -1.36503488E+00 1.22546384E+00 3.64749081E+00 -3.95760287E+00 4.46085330E-01 4.88163868E+00 -5.78143052E+00 3.76174510E-01 Opt point 1 Gradient at each geome R N= 12 2.49996150E-05 4.31412249E-06 7.43845568E-06 3.25745534E-06 -2.13742575E-05 5.16534051E-06 -5.70137265E-05 7.23903031E-05 -1.04685413E-05 2.87566562E-05 -5.53301682E-05 -2.13525489E-06 Optimization Number of geometries I N= 1 1