Ag1CONBOm3 FOpt 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 19 0 0 0 110 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 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 2.552160467378854E+00 SCF Energy R -2.586500437955594E+02 Total Energy R -2.586500437955594E+02 RMS Force R 1.199430314607574E-05 RMS Density R 2.511489653139733E-09 Atomic numbers I N= 3 47 6 8 Nuclear charges R N= 3 1.90000000E+01 6.00000000E+00 8.00000000E+00 Current cartesian coordinates R N= 9 -7.00704338E-02 -3.53280652E-35 -4.34649768E-01 1.20271935E-02 1.36673686E-35 4.11790631E+00 1.84083304E+00 2.16606961E-35 5.53816347E+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= 3 107 12 16 Real atomic weights R N= 3 1.06905090E+02 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 1 0 0 Nuclear ZEff R N= 3 -2.45340000E+02 -3.60000000E+00 -5.60000000E+00 Nuclear QMom R N= 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 Nuclear GFac R N= 3 -1.13570000E-01 0.00000000E+00 0.00000000E+00 MicOpt I N= 3 -1 -1 -1 Constraint Structure R N= 9 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.87223782E+00 1.78278980E+00 0.00000000E+00 5.34918219E+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 1 1 1 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 2 1 3 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 2.95000000E+00 2.14900000E+00 6.68400000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 9.97000000E-02 3.47000000E-02 6.55300000E+00 1.56500000E+00 5.74800000E-01 9.08500000E-01 8.33000000E-02 2.52000000E-02 3.39100000E+00 1.59900000E+00 6.28200000E-01 2.10800000E-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 -1.79105558E+00 2.02445653E+00 6.07283758E-01 1.01411151E+00 -1.24139640E+00 -4.90142462E-01 1.11283746E+00 1.00000000E+00 -1.07911702E-01 7.40364515E-01 3.72100807E-01 -4.18371335E-02 1.00875981E+00 1.00000000E+00 1.39693793E-01 4.74442076E-01 5.15631074E-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 -7.00704338E-02 -3.53280652E-35 -4.34649768E-01 -7.00704338E-02 -3.53280652E-35 -4.34649768E-01 -7.00704338E-02 -3.53280652E-35 -4.34649768E-01 -7.00704338E-02 -3.53280652E-35 -4.34649768E-01 -7.00704338E-02 -3.53280652E-35 -4.34649768E-01 -7.00704338E-02 -3.53280652E-35 -4.34649768E-01 -7.00704338E-02 -3.53280652E-35 -4.34649768E-01 -7.00704338E-02 -3.53280652E-35 -4.34649768E-01 1.20271935E-02 1.36673686E-35 4.11790631E+00 1.20271935E-02 1.36673686E-35 4.11790631E+00 1.20271935E-02 1.36673686E-35 4.11790631E+00 1.20271935E-02 1.36673686E-35 4.11790631E+00 1.20271935E-02 1.36673686E-35 4.11790631E+00 1.84083304E+00 2.16606961E-35 5.53816347E+00 1.84083304E+00 2.16606961E-35 5.53816347E+00 1.84083304E+00 2.16606961E-35 5.53816347E+00 1.84083304E+00 2.16606961E-35 5.53816347E+00 1.84083304E+00 2.16606961E-35 5.53816347E+00 Alpha Orbital Energies R N= 40 -1.85475129E+01 -9.77567870E+00 -3.11272196E+00 -1.76263261E+00 -1.76211331E+00 -1.76013744E+00 -6.85860777E-01 -3.15164620E-01 -8.54811294E-03 5.99112711E-03 8.50168755E-03 1.50608039E-01 1.52528768E-01 1.52842708E-01 1.63761625E-01 1.64834753E-01 2.78288252E-01 3.19634682E-01 3.87830410E-01 3.89172191E-01 3.91005434E-01 4.00606026E-01 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 Alpha MO coefficients R N= 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1.43457055E-16 5.73131172E-02 -1.06737539E-16 -1.98735779E-17 2.37326805E-16 -6.79238161E-01 1.10302249E-16 -2.40369996E-04 -1.44291605E-16 -6.34711068E-16 1.16282340E+00 -1.60815296E-16 -8.20863768E-04 9.23160257E-18 -7.66542244E-16 2.74357924E-15 2.71910460E-16 6.22359166E-02 2.20606598E-16 1.73372873E-15 -5.48012630E-01 4.02981725E-16 -5.15655207E-17 1.57505580E-15 -3.51350394E-15 4.27723252E-16 -5.46634174E-02 1.77283171E-17 -1.13563201E-16 2.66279563E-01 6.21782217E-16 1.11616344E-01 9.73717261E-02 1.10066361E-01 1.05032392E-02 3.58102733E-17 5.64095401E-02 -7.26146404E-05 -2.34139250E-16 1.41678396E-01 -1.54574776E-02 1.16578284E-16 -5.89772727E-02 4.07004926E-02 2.60654931E-03 -1.48415523E-16 -5.91023532E-03 3.66876563E-17 1.23305466E-02 7.89675396E-04 2.35964258E-16 -1.79055405E-03 -6.11798138E-17 -1.41810639E-03 5.89108043E-03 -2.10729531E-01 -9.26684871E-02 8.87664961E-17 5.94723079E-02 -2.76241735E-01 1.83128666E-17 6.27309206E-01 -1.35674323E-02 1.24659062E-01 -1.18168661E-01 -4.04092097E-01 1.14683566E-17 7.48940107E-01 6.57565823E-01 -8.39840808E-17 -1.26556952E+00 5.94851914E-01 1.12181477E+00 -7.47267330E-01 1.81716154E-02 1.24963775E-17 4.72712476E-02 -2.17008225E-01 -7.83397921E-17 3.08135390E-01 2.92158401E-02 1.15282162E-16 -1.11052128E-01 -2.11888669E-01 5.62168803E-01 1.56268019E-16 -1.10122502E-03 -1.14901111E-16 4.41589963E-01 -9.83930240E-01 -2.03358295E-16 -6.28487122E-04 1.76164752E-16 1.06707202E-03 9.49626323E-02 6.02616431E-02 -5.96784648E-03 2.12355696E-16 3.79893413E-02 5.90606341E-01 -2.73098182E-16 8.10664405E-01 4.26093646E-03 2.45619153E-01 -8.22094389E-01 -1.12078324E-02 1.67394581E-16 7.10895851E-02 1.79747528E-01 -1.41639907E-16 -1.43818091E-01 7.56738110E-01 1.42545565E+00 -3.39818092E-01 -1.03193877E-02 1.91133522E-17 1.02458996E-02 1.14912075E-01 -2.10879424E-16 1.51000868E+00 1.98688502E-01 3.14023056E-17 -4.37633876E-01 -4.90766718E-01 -3.13758038E-01 1.04431117E-16 -7.19297460E-02 4.74044353E-18 1.21018578E+00 5.72661290E-01 -1.77267890E-16 1.10264408E-01 -1.92956764E-17 3.24763878E-02 5.45116214E-01 -2.02382850E+00 -9.19575282E-02 1.24483339E-17 -1.28946519E-02 -4.76447930E-01 3.00875414E-16 1.43035823E+00 -2.04946204E-03 -1.43216804E-01 5.01291062E-01 -5.05472385E-02 -1.13832839E-16 4.63163988E-02 1.05184994E-01 -5.57393656E-17 -5.45789115E-01 6.12615805E-02 5.00045606E-02 5.65673916E-02 -7.63745909E-03 8.63222998E-17 1.09685214E-02 -1.26574104E-01 -5.75429272E-16 5.57595731E-02 -5.64153684E-02 3.68750207E-16 -2.14705521E-02 -1.25329641E-02 -6.77165329E-02 -1.46277930E-16 2.99832067E-03 -2.20934348E-17 -3.79696381E-03 -2.05152765E-02 2.25483401E-16 9.08365729E-04 3.67441523E-17 -2.45192110E-03 2.41494974E-01 1.68750829E+00 4.20196544E-01 2.05653297E-17 3.20160938E-01 9.41616504E-01 3.59298491E-17 7.01391051E-01 -7.61373883E-02 1.93220312E+00 -3.68901254E+00 1.61089731E-01 6.72062276E-17 5.54036014E-02 6.66459424E-01 -1.03783379E-16 6.16732607E-01 Total SCF Density R N= 820 1.98232096E+00 -2.53617924E-02 4.22600887E-01 2.23006289E-03 4.66505874E-01 5.32857535E-01 -1.25931026E-04 -5.40539064E-03 -5.15208456E-03 1.99576186E+00 -5.64958619E-16 -1.46565371E-15 8.27909017E-16 -8.11365861E-18 1.99862438E+00 1.22714473E-03 -1.47646846E-03 4.89861142E-03 -4.53142523E-04 -2.65847433E-17 2.00215321E+00 -5.56373959E-04 -4.69194794E-04 -1.90830793E-03 1.21900577E-02 -9.72282562E-16 2.17375427E-05 9.73047619E-04 5.61185202E-16 5.62777059E-16 4.82877428E-16 6.53205459E-16 2.42346713E-02 -2.36232399E-17 2.75845313E-17 5.97698231E-02 -1.36459814E-02 1.68775164E-01 1.84114436E-01 -1.19448676E-03 -1.06088977E-16 5.83572028E-03 -1.52156785E-03 1.06495110E-16 7.21424710E-02 -4.19471662E-04 2.37067351E-02 2.80651218E-02 -2.96570456E-03 1.15167710E-15 1.06981527E-03 -1.20823464E-05 -1.06622986E-15 8.01927112E-03 2.54242407E-03 -3.20682325E-16 -7.37019449E-16 5.18235228E-16 -5.61519498E-16 -7.86209680E-02 -2.11278231E-16 -2.05744705E-16 -3.59851571E-01 4.83405799E-16 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6.91823961E-03 1.58119638E-16 1.21018678E-02 -2.39963023E-02 2.58635083E-16 2.65240466E-03 -9.61830121E-17 3.90192780E-02 -1.24140245E-01 -1.22830098E-01 6.99785982E-02 -1.83310630E-16 3.70158094E-02 3.21849812E-02 -2.44840934E-16 1.17638923E-02 -2.47160539E-01 5.20948269E-01 5.15308193E-01 -3.90872051E-03 -6.61285316E-02 -9.05070930E-02 1.42047319E-03 4.65304188E-16 -3.01790481E-02 -1.37400749E-02 -1.32597194E-16 -3.41535235E-03 3.33832928E-03 1.42282172E-16 1.98829379E-01 -7.06840517E-02 -6.19977018E-03 -1.08777443E-16 -1.76988270E-03 -7.19309314E-17 -3.41639783E-02 -6.35113306E-03 4.85765976E-16 -1.95830570E-04 -5.86025032E-17 6.62828418E-02 -1.73436927E-01 1.19514418E-01 -2.30192209E-01 3.54260918E-17 -4.37151878E-01 3.13588605E-02 -2.07895614E-16 -3.41302072E-03 -2.23234507E-02 3.65558809E-02 1.69732859E-01 8.49938711E-01 1.07948501E-16 -6.96590703E-16 -6.24877568E-16 5.95191472E-16 7.19754468E-03 1.69704052E-16 -4.46876203E-16 5.88682538E-02 -4.81877189E-16 -9.50628691E-16 -3.60190695E-01 4.84109482E-16 -3.87444800E-16 7.29878476E-16 -7.02062124E-02 -9.25163785E-16 -4.56612164E-03 -1.48182312E-16 1.27896822E-16 -2.48472050E-02 -2.35555341E-16 1.14666318E-03 1.00954764E-15 1.97116258E-17 2.03237296E-16 -2.85307771E-16 3.73747625E-01 -1.13358100E-16 9.65787272E-17 6.07137719E-02 -2.16984433E-16 1.44086508E-15 -1.87145967E-16 -6.66847062E-17 2.98273611E-16 8.61678459E-01 1.18295561E-02 1.37371631E-01 1.96542700E-01 6.37052680E-03 4.25754340E-15 1.34455816E-02 -2.21023186E-02 2.03692097E-16 8.63046522E-02 1.50054674E-04 -2.08009616E-17 -1.05230834E-01 7.74688040E-02 5.83821912E-02 -5.88858028E-16 1.87882837E-04 5.03714635E-17 5.18165907E-02 6.92154217E-03 6.33225890E-16 4.46488883E-04 -1.94423578E-17 6.53123870E-02 -1.60911672E-01 6.37304567E-03 -4.32047604E-01 3.82798852E-16 1.76506332E-02 2.91723110E-02 -2.32935946E-16 1.51294229E-01 -1.85569588E-02 3.36892310E-02 1.18470449E-01 -2.88103931E-02 -4.42397727E-16 8.40789656E-01 -4.40970650E-03 -4.35348482E-02 -5.81538017E-02 4.88963204E-04 -7.44442242E-16 -1.39549934E-02 -3.71501540E-03 -1.66478392E-16 -9.79800775E-03 6.96450582E-04 6.44028902E-16 9.72061099E-02 -5.06448448E-02 -2.75703315E-03 -4.31058555E-17 3.10623014E-04 -6.04079879E-17 -2.13905465E-02 -1.87611419E-03 1.12783800E-16 1.15881816E-04 -7.58806197E-17 7.56492323E-03 -2.13202800E-02 6.82784630E-02 -5.11243679E-02 3.03207404E-17 -1.46733981E-01 2.56152073E-03 -5.65760602E-17 -1.27042340E-02 -3.18601580E-02 7.23043608E-02 1.01248860E-01 3.10308578E-01 -5.04779549E-17 -7.64033764E-02 1.27332830E-01 -1.81830571E-16 -4.40372189E-16 -4.00315955E-16 -5.30445033E-16 6.82512296E-03 -1.29234854E-16 -2.06951414E-16 4.48001549E-02 -2.98846202E-16 -7.53641001E-16 -2.73305170E-01 2.18150596E-16 -2.58667732E-16 1.89971167E-16 -5.85642061E-02 -1.05176418E-15 2.77399958E-03 -9.31008972E-17 -1.69420854E-17 -1.95082463E-02 -2.94881303E-16 2.02899725E-03 -1.76131101E-15 -4.98821742E-17 1.91266998E-17 -3.17274857E-16 1.48712735E-01 3.33486664E-16 3.58863158E-17 1.72144384E-02 -5.66486575E-17 -2.45145301E-15 3.85638345E-16 4.70456940E-16 -1.66897365E-16 4.12911924E-01 3.10867066E-16 -1.53250720E-16 2.03572417E-01 8.45869667E-03 7.67711221E-02 1.03804937E-01 2.43886989E-03 -2.85545018E-15 9.20601221E-03 -7.60625394E-03 9.16572649E-17 4.02261858E-02 1.60647720E-03 -1.45667966E-16 -7.82170791E-02 6.51214165E-02 3.38074952E-02 -1.85776395E-16 -5.49822802E-03 1.08053306E-16 3.27961133E-02 6.23182126E-03 1.93952826E-16 -1.13491998E-03 8.50716906E-18 1.62002377E-02 -3.96740576E-02 -9.86669876E-03 -1.28599736E-01 2.13631799E-16 3.97807951E-02 1.49188795E-02 -3.01014591E-17 5.94330810E-02 -2.89197183E-02 6.71163168E-02 8.02832944E-02 -8.47560065E-02 -1.16096025E-16 3.35847091E-01 -5.14376649E-02 2.07779562E-16 1.47694282E-01 Cartesian Gradient R N= 9 1.12396228E-05 1.40174179E-16 -2.24403428E-05 -1.37156073E-05 2.76981258E-12 2.16805440E-05 2.47598456E-06 -2.23875292E-12 7.59798786E-07 Dipole Moment R N= 3 -3.41861720E-01 -7.59100226E-15 9.43753027E-01 QEq coupling tensors R N= 18 -2.26398671E-02 5.44920096E-18 4.52359817E-03 -4.87928692E-03 5.44780240E-17 1.81162689E-02 3.17339976E-01 -1.93103607E-17 -3.11662281E-01 3.14196095E-01 -2.48644547E-17 -5.67769501E-03 -4.12793597E-02 -3.48382781E-17 1.35037349E-01 -3.03815707E-01 -4.89926114E-17 -9.37579897E-02 Mulliken Charges R N= 3 -2.72506808E+00 3.65004620E-02 -3.11432385E-01 NPA Charges R N= 3 -2.55073221E+00 1.90051019E-01 -6.39318813E-01 Optimization MaxStp I 100 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= 14 6.01347002-154 6.01347002-154 -2.58647001E+02 0.00000000E+00 -2.58649889E+02 0.00000000E+00 -2.58649963E+02 0.00000000E+00 -2.58650039E+02 0.00000000E+00 -2.58650043E+02 0.00000000E+00 -2.58650044E+02 0.00000000E+00 Opt point 1 Geometries R N= 63 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 -3.42263518E-02 -3.37864092E-35 -1.45127943E-01 2.26675988E-02 1.17669385E-35 3.93345307E+00 1.79434856E+00 2.20194707E-35 5.43309489E+00 -9.38373727E-02 -3.67618974E-35 -4.30021148E-01 5.73765395E-02 1.31738573E-35 4.07031807E+00 1.81925064E+00 2.35880402E-35 5.58112309E+00 -8.90317548E-02 -3.52881973E-35 -4.38046846E-01 4.68245615E-02 1.31850532E-35 4.08637896E+00 1.82499700E+00 2.21031435E-35 5.57308790E+00 -7.47236688E-02 -3.54162233E-35 -4.44522754E-01 1.89091305E-02 1.36444863E-35 4.11836287E+00 1.83860434E+00 2.17717365E-35 5.54757990E+00 -7.15437532E-02 -3.53716040E-35 -4.39217936E-01 1.39203728E-02 1.36752254E-35 4.11933799E+00 1.84041318E+00 2.16963780E-35 5.54129995E+00 -7.00704338E-02 -3.53280652E-35 -4.34649768E-01 1.20271935E-02 1.36673686E-35 4.11790631E+00 1.84083304E+00 2.16606961E-35 5.53816347E+00 Opt point 1 Gradient at each geome R N= 63 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 5.85660240E-04 2.17040791E-14 1.66705759E-02 -1.20474499E-03 -2.53685292E-15 -1.63613152E-02 6.19084754E-04 -1.91672261E-14 -3.09260671E-04 -9.23842222E-04 -1.96802958E-16 5.72845518E-04 -8.84932966E-05 1.48848549E-12 -3.79512691E-03 1.01233552E-03 -1.90562867E-12 3.22228139E-03 -7.11627132E-04 3.76435630E-17 2.15081557E-04 8.02088023E-04 1.03794562E-12 -1.94408859E-03 -9.04608903E-05 -1.52473845E-12 1.72900704E-03 -1.33074168E-04 1.88025165E-16 -2.39214372E-04 1.16713528E-03 2.30717917E-12 6.97149722E-04 -1.03406111E-03 -2.05973107E-12 -4.57935350E-04 -2.89614041E-05 -4.74361436E-17 -1.35310335E-04 4.63639483E-04 2.16485094E-12 3.76310065E-04 -4.34678079E-04 -1.93121667E-12 -2.40999730E-04 1.12396228E-05 1.40174179E-16 -2.24403428E-05 -1.37156073E-05 2.76981258E-12 2.16805440E-05 2.47598456E-06 -2.23875292E-12 7.59798786E-07 Optimization Number of geometries I N= 1 7