Cu4CO03_002 FOpt RB3LYP LANL2DZ Number of atoms I 6 Charge I 0 Multiplicity I 1 Number of electrons I 90 Number of alpha electrons I 45 Number of beta electrons I 45 Number of basis functions I 106 Number of independant functions I 106 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 34 5 0 0 0 100 2 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 42 Highest angular momentum I 2 Largest degree of contraction I 7 Number of primitive shells I 102 Pure/Cartesian d shells I 0 Pure/Cartesian f shells I 0 Virial Ratio R 2.442026414528302E+00 SCF Energy R -8.979794407413290E+02 Total Energy R -8.979794407413290E+02 RMS Force R 6.270851965886785E-03 RMS Density R 8.503101469085701E-09 Atomic numbers I N= 6 29 29 29 29 6 8 Nuclear charges R N= 6 1.90000000E+01 1.90000000E+01 1.90000000E+01 1.90000000E+01 6.00000000E+00 8.00000000E+00 Current cartesian coordinates R N= 18 -6.00315728E+00 -5.39776958E+00 7.62396991E-01 -5.07955430E+00 -1.66952419E+00 3.95542657E+00 -8.49417316E+00 -4.41150110E-02 7.20200573E+00 -9.05796583E+00 -3.82595133E+00 4.19348307E+00 -1.22165932E+01 -5.44036064E+00 4.33674855E+00 -1.41872248E+01 -6.44298243E+00 4.42277146E+00 Atom Types C N= 6 Int Atom Types I N= 6 0 0 0 0 0 0 Force Field I 0 MM charges R N= 6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Integer atomic weights I N= 6 63 63 63 63 12 16 Real atomic weights R N= 6 6.29295992E+01 6.29295992E+01 6.29295992E+01 6.29295992E+01 1.20000000E+01 1.59949146E+01 Atom residue info I N= 6 0 0 0 0 0 0 Atom fragment info I N= 6 0 0 0 0 0 0 Atom residue num I N= 6 0 0 0 0 0 0 Nuclear spins I N= 6 3 3 3 3 0 0 Nuclear ZEff R N= 6 -1.76900000E+01 -1.76900000E+01 -1.76900000E+01 -1.76900000E+01 -3.60000000E+00 -5.60000000E+00 Nuclear QMom R N= 6 -2.20000000E+01 -2.20000000E+01 -2.20000000E+01 -2.20000000E+01 0.00000000E+00 0.00000000E+00 Nuclear GFac R N= 6 2.22330000E+00 2.22330000E+00 2.22330000E+00 2.22330000E+00 0.00000000E+00 0.00000000E+00 MicOpt I N= 6 -1 -1 -1 -1 -1 -1 Constraint Structure R N= 18 -5.94903007E+00 -5.37402887E+00 9.07278264E-01 -5.18627113E+00 -1.64590256E+00 3.89727880E+00 -8.37202002E+00 -1.44170605E-01 7.19226824E+00 -9.10894173E+00 -3.77227486E+00 4.13049552E+00 -1.22339465E+01 -5.42686839E+00 4.31452278E+00 -1.41884592E+01 -6.45745790E+00 4.43098878E+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= 6 0 0 0 0 0 0 Atom Modifiers I N= 6 0 0 0 0 0 0 Atom Modified Types C N= 6 Int Atom Modified Types I N= 6 0 0 0 0 0 0 Link Atoms I N= 6 0 0 0 0 0 0 Atom Modified MM Charges R N= 6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Link Distances R N= 24 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 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 4 NBond I N= 6 2 3 2 4 2 1 IBond I N= 24 2 4 0 0 1 3 4 0 2 4 0 0 1 2 3 5 4 6 0 0 5 0 0 0 RBond R N= 24 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 2.00000000E+00 0.00000000E+00 0.00000000E+00 2.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Shell types I N= 42 0 0 0 1 1 1 -2 -2 0 0 0 1 1 1 -2 -2 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= 42 3 4 1 3 1 1 4 1 3 4 1 3 1 1 4 1 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= 42 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 Primitive exponents R N= 102 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 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= 102 -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 -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= 126 -6.00315728E+00 -5.39776958E+00 7.62396991E-01 -6.00315728E+00 -5.39776958E+00 7.62396991E-01 -6.00315728E+00 -5.39776958E+00 7.62396991E-01 -6.00315728E+00 -5.39776958E+00 7.62396991E-01 -6.00315728E+00 -5.39776958E+00 7.62396991E-01 -6.00315728E+00 -5.39776958E+00 7.62396991E-01 -6.00315728E+00 -5.39776958E+00 7.62396991E-01 -6.00315728E+00 -5.39776958E+00 7.62396991E-01 -5.07955430E+00 -1.66952419E+00 3.95542657E+00 -5.07955430E+00 -1.66952419E+00 3.95542657E+00 -5.07955430E+00 -1.66952419E+00 3.95542657E+00 -5.07955430E+00 -1.66952419E+00 3.95542657E+00 -5.07955430E+00 -1.66952419E+00 3.95542657E+00 -5.07955430E+00 -1.66952419E+00 3.95542657E+00 -5.07955430E+00 -1.66952419E+00 3.95542657E+00 -5.07955430E+00 -1.66952419E+00 3.95542657E+00 -8.49417316E+00 -4.41150110E-02 7.20200573E+00 -8.49417316E+00 -4.41150110E-02 7.20200573E+00 -8.49417316E+00 -4.41150110E-02 7.20200573E+00 -8.49417316E+00 -4.41150110E-02 7.20200573E+00 -8.49417316E+00 -4.41150110E-02 7.20200573E+00 -8.49417316E+00 -4.41150110E-02 7.20200573E+00 -8.49417316E+00 -4.41150110E-02 7.20200573E+00 -8.49417316E+00 -4.41150110E-02 7.20200573E+00 -9.05796583E+00 -3.82595133E+00 4.19348307E+00 -9.05796583E+00 -3.82595133E+00 4.19348307E+00 -9.05796583E+00 -3.82595133E+00 4.19348307E+00 -9.05796583E+00 -3.82595133E+00 4.19348307E+00 -9.05796583E+00 -3.82595133E+00 4.19348307E+00 -9.05796583E+00 -3.82595133E+00 4.19348307E+00 -9.05796583E+00 -3.82595133E+00 4.19348307E+00 -9.05796583E+00 -3.82595133E+00 4.19348307E+00 -1.22165932E+01 -5.44036064E+00 4.33674855E+00 -1.22165932E+01 -5.44036064E+00 4.33674855E+00 -1.22165932E+01 -5.44036064E+00 4.33674855E+00 -1.22165932E+01 -5.44036064E+00 4.33674855E+00 -1.22165932E+01 -5.44036064E+00 4.33674855E+00 -1.41872248E+01 -6.44298243E+00 4.42277146E+00 -1.41872248E+01 -6.44298243E+00 4.42277146E+00 -1.41872248E+01 -6.44298243E+00 4.42277146E+00 -1.41872248E+01 -6.44298243E+00 4.42277146E+00 -1.41872248E+01 -6.44298243E+00 4.42277146E+00 Alpha Orbital Energies R N= 106 -1.92707525E+01 -1.03524086E+01 -4.34372722E+00 -4.28637342E+00 -4.26222476E+00 -4.26216882E+00 -2.85705702E+00 -2.84707220E+00 -2.84611560E+00 -2.79678175E+00 -2.79287732E+00 -2.79215276E+00 -2.77202576E+00 -2.77198249E+00 -2.76917703E+00 -2.76910562E+00 -2.76800270E+00 -2.76794008E+00 -1.18627158E+00 -5.87768100E-01 -4.83242813E-01 -4.82318841E-01 -4.78825112E-01 -3.29624468E-01 -3.24176833E-01 -3.20828049E-01 -3.16388818E-01 -3.10492154E-01 -2.83337053E-01 -2.75999376E-01 -2.74649423E-01 -2.69357067E-01 -2.68709407E-01 -2.56613852E-01 -2.47317011E-01 -2.45571642E-01 -2.43836474E-01 -2.43742538E-01 -2.42895619E-01 -2.42194129E-01 -2.40811281E-01 -2.40661402E-01 -2.38571402E-01 -2.31670587E-01 -1.81087496E-01 -8.90427963E-02 -7.88043386E-02 -7.87488426E-02 -6.10628510E-02 -3.19676762E-02 -9.29032419E-03 4.40462650E-03 5.71893355E-03 1.55565844E-02 3.28427395E-02 3.38074336E-02 4.13085679E-02 4.88114852E-02 4.96710676E-02 5.09691796E-02 7.15215974E-02 7.37808575E-02 8.18522745E-02 9.91547811E-02 1.01399955E-01 1.03827804E-01 1.32076355E-01 1.44484020E-01 1.52240385E-01 1.83241868E-01 2.10909928E-01 2.24412979E-01 2.60892916E-01 2.63998085E-01 3.42756431E-01 3.82057099E-01 5.01257149E-01 6.27119227E-01 6.39089429E-01 6.59166836E-01 6.74985188E-01 6.91925562E-01 7.26285504E-01 7.28730970E-01 7.52603930E-01 7.80677402E-01 7.91975111E-01 8.36190962E-01 8.59992541E-01 8.68784368E-01 9.23899447E-01 9.29077349E-01 9.44112327E-01 9.69938386E-01 9.72254621E-01 1.03915087E+00 1.05054824E+00 1.06415952E+00 1.13291790E+00 1.24120603E+00 1.25943469E+00 1.32779509E+00 1.65790941E+00 1.79406172E+00 2.00045272E+00 6.11037515E+00 Alpha MO coefficients R N= 11236 -2.57414521E-05 -3.21107138E-05 -1.13420848E-06 3.57525179E-06 -2.13409604E-06 -4.10292297E-06 1.74743752E-05 2.30962861E-05 9.01229054E-06 -2.05678256E-04 -1.15208093E-04 1.03094427E-06 3.91204621E-06 6.10100983E-07 -2.89866560E-07 -3.71955303E-06 -5.62723126E-06 -2.04111337E-05 1.75586911E-06 -1.72062817E-06 1.65081918E-05 2.89949085E-05 1.89423594E-05 3.32400203E-05 -1.15052140E-03 -6.47069262E-06 -3.35052916E-06 4.27597326E-07 2.37005693E-04 1.22763720E-04 -1.48242145E-05 1.96521216E-04 1.33319123E-04 -2.02972371E-05 1.40083231E-06 3.30778137E-07 1.28294408E-07 -1.06597850E-06 -2.25397288E-06 -8.67642316E-06 -1.83649582E-06 -9.67443434E-07 6.90796566E-06 1.36846998E-05 -2.42185485E-05 -2.91480388E-05 2.44719664E-05 4.42537928E-07 4.42769505E-06 3.81907760E-06 2.70675505E-05 -2.66815997E-06 -1.99910832E-05 -2.23282857E-04 -1.07432828E-04 1.91530139E-05 3.81696136E-06 8.68828051E-07 -2.08522158E-07 -3.97058246E-06 -5.59717399E-06 -1.88406861E-05 -4.42220729E-06 -4.27230327E-06 2.19237749E-05 2.62415461E-05 3.55331661E-04 4.36619260E-04 6.91349093E-04 -1.67668866E-05 -8.90015355E-06 1.20141762E-06 2.40553911E-04 1.28891505E-04 -2.16625104E-05 9.58929977E-04 4.69911952E-04 -4.85843538E-05 -1.75081412E-05 -1.55413514E-06 -1.68856988E-06 1.79996969E-05 2.42802021E-05 1.18977567E-04 1.14953028E-05 1.08646881E-05 -1.21904832E-04 -1.65638874E-04 8.86782554E-05 -4.48970371E-05 2.80382173E-03 1.89502649E-04 9.77191711E-05 -9.45580184E-06 -1.76763112E-03 -9.04629846E-04 8.33958881E-05 9.98825670E-01 6.78550831E-03 -5.31534175E-03 1.67094507E-03 8.50061739E-04 -7.29017268E-05 -1.62992515E-03 -8.27083874E-04 6.91487764E-05 3.00323993E-04 4.33086760E-04 -1.55188428E-03 -1.73381788E-05 6.85540596E-06 1.70361720E-05 1.77865602E-04 1.00895391E-04 1.91688812E-05 -1.18968125E-04 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-4.58832883E-02 -2.17283460E-02 4.76812768E-04 -4.46157749E+00 -2.31603752E+00 2.34913661E-01 1.18582184E+00 5.18067053E-01 -1.37486995E-03 3.91926736E-02 -1.36668754E-04 1.07500435E-02 -3.98860711E-02 -5.30141816E-02 -3.03159850E-01 -1.97696723E-02 -5.08218747E-02 3.07741231E-01 4.19421731E-01 4.48870432E-02 1.15982867E+00 -4.23451484E+00 -6.08245017E-02 -3.66905668E-02 7.22016350E-03 -3.92607174E+00 -1.97729397E+00 1.52990858E-01 7.33918569E-03 6.55077209E-01 -2.06916153E+00 -1.66209215E-01 -8.31524786E-02 5.91296094E-03 3.84024146E-01 1.88983087E-01 -1.05586392E-02 Cartesian Gradient R N= 18 1.58947015E-03 -9.38785539E-03 -1.10083211E-02 1.28340394E-02 6.29371694E-03 -2.09025699E-04 -6.54395377E-03 8.16680629E-03 1.00760743E-02 -7.23864395E-03 -5.05796996E-03 1.39450769E-03 -2.27300389E-04 3.38669758E-04 -3.99225195E-04 -4.13611459E-04 -3.53367639E-04 1.45990011E-04 Dipole Moment R N= 3 3.27809665E-01 1.79665645E-01 -2.13843078E-02 Optimization MaxStp I 100 Optimization Job offset I 0 Optimization Num results per geometry I 2 Optimization Num geometry variables I 18 Opt point 1 Results for each geome R N= 50 0.00000000E+00 0.00000000E+00 -8.97982937E+02 0.00000000E+00 -8.97983086E+02 0.00000000E+00 -8.97983109E+02 0.00000000E+00 -8.97982064E+02 0.00000000E+00 -8.97981118E+02 0.00000000E+00 -8.97981323E+02 0.00000000E+00 -8.97981511E+02 0.00000000E+00 -8.97981661E+02 0.00000000E+00 -8.97981587E+02 0.00000000E+00 -8.97981447E+02 0.00000000E+00 -8.97981479E+02 0.00000000E+00 -8.97980470E+02 0.00000000E+00 -8.97979620E+02 0.00000000E+00 -8.97979284E+02 0.00000000E+00 -8.97979452E+02 0.00000000E+00 -8.97979284E+02 0.00000000E+00 -8.97979360E+02 0.00000000E+00 -8.97980017E+02 0.00000000E+00 -8.97979351E+02 0.00000000E+00 -8.97979563E+02 0.00000000E+00 -8.97979732E+02 0.00000000E+00 -8.97979639E+02 0.00000000E+00 -8.97979586E+02 0.00000000E+00 -8.97979441E+02 0.00000000E+00 Opt point 1 Geometries R N= 450 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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4.33674855E+00 -1.41872248E+01 -6.44298243E+00 4.42277146E+00 Opt point 1 Gradient at each geome R N= 450 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 0.00000000E+00 0.00000000E+00 1.60023457E-03 -8.17100144E-03 -6.59227228E-03 8.87515936E-03 6.19757185E-03 -1.58971735E-03 -4.16020807E-03 4.54300369E-03 8.62215404E-03 -5.86689065E-03 -2.19372392E-03 -5.17254504E-04 2.41448826E-03 1.02792822E-03 -6.93870824E-05 -2.86278348E-03 -1.40377840E-03 1.46477179E-04 1.37027898E-03 -7.81402480E-03 -6.97106228E-03 9.18921641E-03 5.78479172E-03 -1.15852496E-03 -4.40469901E-03 4.90807209E-03 8.23731728E-03 -5.69165062E-03 -2.58364232E-03 -1.10332819E-04 1.44450436E-03 6.39698167E-04 -1.14654509E-04 -1.90765012E-03 -9.34894855E-04 1.17257287E-04 1.01688083E-03 -7.23604579E-03 -7.67177643E-03 9.71120274E-03 5.09793366E-03 -4.27214239E-04 -4.82163530E-03 5.56054745E-03 7.63865988E-03 -5.38884390E-03 -3.24564899E-03 5.80504588E-04 7.98863602E-04 5.25064625E-04 -2.65978837E-04 -1.31646797E-03 -7.01850962E-04 1.45805039E-04 1.28497902E-03 -8.03590402E-03 -8.78317692E-03 1.09705145E-02 5.65274145E-03 -4.22711512E-04 -5.36683351E-03 6.43673748E-03 8.56015360E-03 -6.22698875E-03 -3.85362555E-03 7.87848457E-04 -1.86929910E-03 -7.81834408E-04 -1.64057626E-04 1.20762785E-03 5.81885044E-04 2.19439994E-05 2.39731108E-03 -9.95997436E-03 -7.43008466E-03 1.01123204E-02 7.77064628E-03 -2.43453129E-03 -4.49910344E-03 5.08175656E-03 1.06586739E-02 -7.41108862E-03 -2.36529186E-03 -9.60957724E-04 -5.56266278E-04 -6.89851298E-04 2.70516858E-04 -4.31731118E-05 1.62714681E-04 -1.03617106E-04 2.21973091E-03 -9.70246823E-03 -7.68722256E-03 1.03264720E-02 7.47510935E-03 -2.11494474E-03 -4.66898099E-03 5.32578705E-03 1.03622980E-02 -7.27171818E-03 -2.62728414E-03 -6.76985632E-04 -5.41879540E-04 -5.85173399E-04 1.88879427E-04 -6.36241605E-05 1.14029371E-04 -7.20245199E-05 2.01364792E-03 -9.39223694E-03 -7.99671822E-03 1.05790838E-02 7.11133816E-03 -1.73317039E-03 -4.87134806E-03 5.62754296E-03 1.00104680E-02 -7.10388910E-03 -2.93951511E-03 -3.38036034E-04 -5.42518063E-04 -4.70204921E-04 9.26646842E-05 -7.49764871E-05 6.30758456E-05 -3.52080271E-05 1.75287094E-03 -8.97470115E-03 -8.42433130E-03 1.09072944E-02 6.61654544E-03 -1.22542781E-03 -5.13887312E-03 6.04367494E-03 9.55585230E-03 -6.87955162E-03 -3.35863777E-03 1.14835761E-04 -5.53317878E-04 -3.23108685E-04 -3.47997495E-05 -8.84227134E-05 -3.77278233E-06 1.38707891E-05 1.29436197E-03 -8.19498786E-03 -9.33833769E-03 1.15324414E-02 5.69602446E-03 -2.41266264E-04 -5.65218058E-03 6.88975370E-03 8.75510627E-03 -6.45767691E-03 -4.20042937E-03 9.92320884E-04 -5.26827998E-04 -1.97730019E-05 -2.79717642E-04 -1.90117925E-04 -1.70587921E-04 1.11894446E-04 1.86025974E-03 -9.21866942E-03 -8.46470734E-03 1.10119285E-02 6.84154887E-03 -1.36764980E-03 -5.15082024E-03 6.05178512E-03 9.82363083E-03 -7.07531789E-03 -3.32250420E-03 7.71424849E-06 -2.53892914E-04 -2.01639618E-04 -1.78122768E-05 -3.92157179E-04 -1.50520752E-04 1.88243397E-05 1.47645898E-03 -8.56921908E-03 -9.18236721E-03 1.15122290E-02 6.07477448E-03 -5.65173941E-04 -5.56430862E-03 6.72636331E-03 9.14671607E-03 -6.72678227E-03 -3.99568957E-03 7.19809641E-04 -3.65360105E-04 -2.72805048E-05 -2.07314869E-04 -3.32236949E-04 -2.08948639E-04 8.83303091E-05 1.71618642E-03 -9.23483235E-03 -9.95763820E-03 1.22938703E-02 6.54082144E-03 -6.37049960E-04 -5.92966096E-03 7.32687300E-03 9.89830700E-03 -7.27291481E-03 -4.38642049E-03 8.38515183E-04 4.81696385E-04 4.81738924E-04 -2.88951210E-04 -1.28917736E-03 -7.28180531E-04 1.46817183E-04 1.76173597E-03 -9.52815318E-03 -1.07095919E-02 1.28891847E-02 6.63976719E-03 -4.73052348E-04 -6.31667692E-03 7.93134968E-03 1.02407079E-02 -7.55456258E-03 -4.89790237E-03 1.15003086E-03 -3.25031306E-03 -1.30566516E-03 -2.02542986E-04 2.47063185E-03 1.16060384E-03 -5.55149746E-06 2.52906920E-03 -1.08474168E-02 -9.58722507E-03 1.21840012E-02 8.11928822E-03 -1.98004825E-03 -5.67959221E-03 6.84049532E-03 1.16802346E-02 -8.30709376E-03 -3.75756621E-03 -1.06544128E-04 -1.74101307E-03 -9.45727050E-04 7.48959601E-05 1.01462858E-03 5.90926478E-04 -8.13131377E-05 2.23346352E-03 -1.03808977E-02 -1.00539659E-02 1.25194122E-02 7.56762015E-03 -1.39487021E-03 -5.95764390E-03 7.29257720E-03 1.11524107E-02 -8.04430684E-03 -4.20422803E-03 3.80903489E-04 -1.34210581E-03 -5.75525448E-04 -8.23247581E-05 5.91180792E-04 3.00453875E-04 -2.15329777E-06 1.64996921E-03 -9.39802324E-03 -1.11536558E-02 1.32436380E-02 6.42842165E-03 -1.55060643E-04 -6.54860304E-03 8.31891747E-03 1.01224584E-02 -7.50955348E-03 -5.22230125E-03 1.43024035E-03 -1.01553948E-03 -7.91366474E-05 -3.71880985E-04 1.80088820E-04 -4.78779860E-05 1.27898681E-04 2.05776702E-03 -1.01248854E-02 -1.04612025E-02 1.28265209E-02 7.23558598E-03 -9.96409969E-04 -6.18202715E-03 7.66430899E-03 1.08758246E-02 -7.92590824E-03 -4.54664076E-03 7.15935927E-04 -7.55451681E-04 -1.67929807E-04 -1.98239739E-04 -2.09008174E-05 -6.04389999E-05 6.40916023E-05 1.68046944E-03 -9.40671708E-03 -1.03896717E-02 1.22488530E-02 6.41790121E-03 -5.47322647E-04 -6.21764084E-03 7.64509233E-03 1.00720844E-02 -7.15437077E-03 -4.63767921E-03 1.08365051E-03 -2.63084191E-04 2.41316027E-04 -3.35201343E-04 -2.94226674E-04 -2.59913283E-04 1.16460832E-04 2.66535205E-03 -1.10665705E-02 -9.05527953E-03 1.13873464E-02 8.27532006E-03 -2.40584128E-03 -5.41576397E-03 6.33444162E-03 1.19077686E-02 -8.13273215E-03 -3.25814487E-03 -4.77301763E-04 2.55472060E-04 2.96268540E-05 3.90707500E-05 -7.59674403E-04 -3.14673143E-04 -8.41674475E-06 2.44137504E-03 -1.07348181E-02 -9.37802132E-03 1.16505981E-02 7.88834531E-03 -1.99584838E-03 -5.62969539E-03 6.64686581E-03 1.15264521E-02 -7.94738494E-03 -3.57624338E-03 -1.26944352E-04 -1.58965721E-05 -6.43209311E-06 -3.36890666E-05 -4.98996233E-04 -2.17717511E-04 8.05097594E-06 2.15222295E-03 -1.02847104E-02 -9.82584479E-03 1.19863668E-02 7.36174164E-03 -1.43534484E-03 -5.90282102E-03 7.08066985E-03 1.10154193E-02 -7.69714914E-03 -4.00970142E-03 3.45917119E-04 -1.97220842E-04 4.42812961E-05 -1.44612736E-04 -3.41398796E-04 -1.92280948E-04 4.44659486E-05 1.62032956E-03 -9.39564339E-03 -1.08032076E-02 1.26412173E-02 6.33729179E-03 -3.22528462E-04 -6.43567801E-03 7.99341670E-03 1.00759565E-02 -7.21216007E-03 -4.92005158E-03 1.29252918E-03 -2.69767902E-04 2.93166460E-04 -3.78436988E-04 -3.43940845E-04 -3.08179974E-04 1.35687369E-04 2.15950591E-03 -1.03415612E-02 -9.94715880E-03 1.21265226E-02 7.39245461E-03 -1.40766709E-03 -5.96959228E-03 7.17773656E-03 1.10799756E-02 -7.75771312E-03 -4.07276794E-03 3.75995372E-04 -1.40578487E-04 7.81359884E-05 -1.50830699E-04 -4.18144585E-04 -2.33998061E-04 4.96856446E-05 1.58947015E-03 -9.38785539E-03 -1.10083211E-02 1.28340394E-02 6.29371694E-03 -2.09025699E-04 -6.54395377E-03 8.16680629E-03 1.00760743E-02 -7.23864395E-03 -5.05796996E-03 1.39450769E-03 -2.27300389E-04 3.38669758E-04 -3.99225195E-04 -4.13611459E-04 -3.53367639E-04 1.45990011E-04 Optimization Number of geometries I N= 1 25