Ag1CONBOp2 FOpt UB3LYP LANL2DZ Number of atoms I 3 Charge I 2 Multiplicity I 2 Number of electrons I 31 Number of alpha electrons I 16 Number of beta electrons I 15 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 25 25 0 0 0 110 2 18 -501 Num ILSW I 100 ILSW I N= 100 1 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 2.555877674855479E+00 SCF Energy R -2.580983710209437E+02 Total Energy R -2.580983710209437E+02 S**2 R 7.544643533857531E-01 S**2 after annihilation R 7.500152358087356E-01 RMS Force R 1.535162303497970E-05 RMS Density R 5.262474591693193E-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 -4.43238129E+00 2.54991723E+00 -1.80990260E+00 -2.56158417E+00 -3.43484957E-01 5.06844261E-01 -1.58842799E+00 -1.84951970E+00 1.71596539E+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 -4.15618996E+00 2.18640369E+00 -1.73883339E+00 -2.88831789E+00 -3.45366348E-02 9.38256584E-01 -1.53788558E+00 -1.79495448E+00 1.21348386E+00 ONIOM Charges I N= 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ONIOM Multiplicities I N= 16 2 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 2.00000000E+00 0.00000000E+00 2.00000000E+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 -4.43238129E+00 2.54991723E+00 -1.80990260E+00 -4.43238129E+00 2.54991723E+00 -1.80990260E+00 -4.43238129E+00 2.54991723E+00 -1.80990260E+00 -4.43238129E+00 2.54991723E+00 -1.80990260E+00 -4.43238129E+00 2.54991723E+00 -1.80990260E+00 -4.43238129E+00 2.54991723E+00 -1.80990260E+00 -4.43238129E+00 2.54991723E+00 -1.80990260E+00 -4.43238129E+00 2.54991723E+00 -1.80990260E+00 -2.56158417E+00 -3.43484957E-01 5.06844261E-01 -2.56158417E+00 -3.43484957E-01 5.06844261E-01 -2.56158417E+00 -3.43484957E-01 5.06844261E-01 -2.56158417E+00 -3.43484957E-01 5.06844261E-01 -2.56158417E+00 -3.43484957E-01 5.06844261E-01 -1.58842799E+00 -1.84951970E+00 1.71596539E+00 -1.58842799E+00 -1.84951970E+00 1.71596539E+00 -1.58842799E+00 -1.84951970E+00 1.71596539E+00 -1.58842799E+00 -1.84951970E+00 1.71596539E+00 -1.58842799E+00 -1.84951970E+00 1.71596539E+00 Alpha Orbital Energies R N= 40 -1.95516880E+01 -1.08166797E+01 -4.27427540E+00 -2.92169760E+00 -2.91530999E+00 -2.91135131E+00 -1.72897987E+00 -1.25805568E+00 -1.04034581E+00 -1.01093979E+00 -9.85728260E-01 -9.85721646E-01 -9.70555557E-01 -9.70551086E-01 -9.68340707E-01 -9.68339158E-01 -5.32047176E-01 -5.32045940E-01 -4.24307103E-01 -3.98154215E-01 1.28600879E-01 4.16261461E-01 6.76016403E-01 -3.98070852E-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 Beta Orbital Energies R N= 40 -1.95505093E+01 -1.08085868E+01 -4.24993756E+00 -2.89112730E+00 -2.89013358E+00 -2.88951672E+00 -1.68279141E+00 -1.30705401E+00 -1.01901235E+00 -9.77143963E-01 -9.77135601E-01 -9.65652613E-01 -9.65652183E-01 -9.56225691E-01 -9.56224818E-01 -7.49868869E-01 -5.17340551E-01 -5.17340294E-01 -3.99870113E-01 -3.99860337E-01 -2.60840814E-01 9.43185747E-02 1.87072779E-01 -3.65110669E-01 -1.29117989E-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 Alpha MO coefficients R N= 1600 -2.16234829E-03 -1.95902357E-03 -4.79686214E-04 -4.54228982E-04 7.02459901E-04 -5.62261570E-04 -5.66655843E-04 8.75518242E-04 -6.97985798E-04 5.09185494E-05 -7.86718832E-05 6.27178166E-05 2.87411130E-05 -3.60072895E-04 5.56563502E-04 2.02599000E-04 4.50849739E-04 7.14798279E-06 -8.95509806E-05 1.38418659E-04 5.03868506E-05 1.12127396E-04 3.17710563E-03 -3.83517746E-03 -6.52591724E-03 -6.12872772E-03 9.48455384E-03 -7.61423864E-03 -4.10622691E-03 6.35442888E-03 -5.10070436E-03 1.02046742E+00 -5.86679675E-02 -4.60736855E-02 -1.43119243E-03 2.21488813E-03 -1.77824766E-03 -1.96141721E-03 3.03553808E-03 -2.43740408E-03 -8.16984852E-04 -5.98629385E-03 -1.42677642E-03 1.01172506E-03 -1.56466457E-03 1.25253577E-03 -4.64918052E-03 7.19108973E-03 -5.75997585E-03 4.20818413E-04 -6.50898006E-04 5.21360948E-04 1.03408508E-04 -1.37816211E-03 2.13170141E-03 7.74426503E-04 1.72044443E-03 2.57179405E-05 -3.42752177E-04 5.30159182E-04 1.92601703E-04 4.27878598E-04 1.01193665E+00 -2.12884241E-02 -7.03525942E-03 6.02396095E-03 -9.32324050E-03 7.48756438E-03 1.09344893E-03 -1.69454012E-03 1.36855624E-03 6.67970775E-03 -1.66853399E-02 -1.77977531E-02 1.58835278E-02 -2.45810271E-02 1.97350161E-02 1.11685970E-02 -1.72834840E-02 1.38733397E-02 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-3.19342885E-03 3.30993810E-03 -3.25717990E-03 2.60536279E-03 -7.37206256E-04 2.70824715E-04 -2.16157004E-04 2.86419740E-03 -3.13346349E-02 4.65627733E-02 1.59317369E-02 3.91510373E-02 3.23719745E-04 -6.70482470E-03 1.11024434E-02 4.41774813E-03 8.37615809E-03 -9.16984691E-03 2.07834826E-02 2.90007257E-02 -8.03920184E-03 2.90184684E-02 -2.33025192E-02 -2.36368705E-04 3.92047423E-03 -3.14327299E-03 -5.95244652E-04 -2.47446368E-04 7.86302345E-03 -9.86694913E-03 1.89160897E-04 -2.22947566E-02 2.39928620E-03 3.99286649E-03 -6.62176088E-03 4.94251783E-03 -3.26166344E-03 6.24660919E-03 -4.03391409E-03 2.71659836E-04 -9.81601911E-04 3.34951406E-04 -4.43171634E-03 4.65893604E-02 -7.32814165E-02 -2.77225682E-02 -5.92027353E-02 -5.01071142E-04 1.11070655E-02 -1.67048282E-02 -5.65113359E-03 -1.34933925E-02 1.41911930E-02 -3.21634449E-02 -4.48790552E-02 2.90165759E-02 -3.41968328E-02 3.60618516E-02 3.92169750E-03 -3.76937041E-03 4.86438505E-03 9.21069516E-04 3.83498109E-04 -1.21688365E-02 -2.71614046E-02 1.46162909E-02 -1.47790594E-04 1.79196373E-02 -1.92616031E-03 -3.20726010E-03 4.95994197E-03 -4.41686312E-03 2.62459911E-03 -4.05811272E-03 4.44925840E-03 -2.19344113E-04 3.38846346E-04 -8.32272048E-04 1.42895926E-03 -3.83860858E-02 5.93666338E-02 2.10199132E-02 4.67220860E-02 1.22320938E-03 -8.52742922E-03 1.31889289E-02 5.00833245E-03 1.11318125E-02 -1.13947707E-02 2.58221805E-02 3.60276263E-02 -2.32959831E-02 3.60540882E-02 -1.82414137E-02 -3.14851779E-03 4.87098172E-03 -1.60761737E-03 -7.39155092E-04 -3.09836575E-04 9.77136832E-03 2.18075882E-02 -3.37488261E-02 -3.21305338E-04 1.60944093E-04 1.76360704E-03 -1.89966439E-04 -2.52263065E-04 3.64727689E-04 -2.91981238E-04 5.15978717E-04 -3.09345005E-04 2.47355965E-04 -1.58561102E-04 -4.87650383E-06 4.02422540E-06 5.87114120E-04 -5.17180917E-03 7.23267409E-03 2.22852525E-03 6.46208297E-03 2.20623765E-05 -9.60634164E-04 1.68686830E-03 7.18141390E-04 1.20001205E-03 -1.13906532E-03 2.47291829E-03 3.57414309E-03 -2.92844099E-04 2.61576288E-03 -2.10067362E-03 7.46187519E-05 6.29253922E-04 -5.04529129E-04 -3.52221482E-04 6.61292468E-04 9.81404398E-04 -7.20245236E-03 -5.05513488E-03 4.05836529E-03 -2.80376308E-03 -2.49516803E-04 -2.73062468E-03 2.93907937E-04 3.64842244E-04 -5.80680458E-04 4.51723635E-04 -3.10144906E-04 7.95402383E-04 -3.83398644E-04 -4.70217019E-06 -1.54336105E-04 -6.07579358E-06 -9.07937474E-04 7.23259484E-03 -1.16810010E-02 -4.68463805E-03 -9.43723224E-03 -3.40840872E-05 1.68630972E-03 -2.47805868E-03 -7.85345994E-04 -2.00160630E-03 1.76261069E-03 -3.82619870E-03 -5.52966547E-03 2.61483229E-03 -2.64963212E-03 3.24998798E-03 6.29403251E-04 -4.92387080E-04 7.80735065E-04 5.44962894E-04 -1.02303571E-03 -1.51849385E-03 -5.05470825E-03 -2.64655903E-03 -6.28000118E-03 -1.51544549E-03 -1.43792947E-03 2.01892353E-04 2.19767455E-03 -2.35835211E-04 -2.92647528E-04 4.52612297E-04 -3.78838402E-04 2.50899419E-04 -3.87888402E-04 6.26024189E-04 3.33692033E-06 -5.22867561E-06 -1.57323691E-04 -1.30859326E-04 -6.19163023E-03 9.57574611E-03 3.25544741E-03 7.23620282E-03 2.52514617E-04 -1.24347739E-03 1.92325424E-03 7.58009388E-04 1.68480364E-03 -1.41489402E-03 3.06985072E-03 4.43512609E-03 -2.09734506E-03 3.24599303E-03 -1.20946863E-03 -5.05243757E-04 7.81655417E-04 -1.45376777E-04 -4.37115895E-04 8.20067932E-04 1.21842813E-03 4.05690501E-03 -6.27827144E-03 -5.42863066E-03 1.21640905E-03 -1.88236823E-03 -2.27211848E-03 Cartesian Gradient R N= 9 5.74350054E-06 -2.10922820E-05 -5.98972805E-06 1.84916417E-05 -2.07447326E-06 -4.72130814E-06 -2.42351422E-05 2.31667553E-05 1.07110362E-05 Dipole Moment R N= 3 -7.67291826E+00 3.25637177E+00 -2.14328536E+00 Anisotropic Hyperfine tensors R N= 18 -1.11117510E-01 -2.67925735E-01 1.29998767E-01 2.14515060E-01 -3.31719208E-01 -1.88812568E-02 -5.15775322E-02 -1.23413582E-01 5.96901281E-02 9.91182597E-02 -1.53405393E-01 -8.11259586E-03 -1.11887717E-01 -2.67933731E-01 1.29625059E-01 2.15116604E-01 -3.32907280E-01 -1.77373426E-02 Isotropic Hyperfine splittings R N= 3 5.02003008E-06 4.55966965E-01 -2.77015381E-02 QEq coupling tensors R N= 18 8.28565412E-02 1.99733776E-01 -9.69018618E-02 -1.59937761E-01 2.47331674E-01 1.40453206E-02 -5.71787508E-02 -1.37231104E-01 6.64548042E-02 1.10072054E-01 -1.70307038E-01 -9.27605339E-03 -1.41998289E-02 -3.44655347E-02 1.67674220E-02 2.75012798E-02 -4.25029706E-02 -2.56759312E-03 Mulliken Charges R N= 3 1.37755137E+00 3.46863177E-01 2.75585450E-01 NPA Charges R N= 3 1.49744811E+00 6.12990743E-01 -1.10438853E-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= 18 6.01347002-154 6.01347002-154 -2.58088826E+02 0.00000000E+00 -2.58095884E+02 0.00000000E+00 -2.58097586E+02 0.00000000E+00 -2.58097880E+02 0.00000000E+00 -2.58098068E+02 0.00000000E+00 -2.58098266E+02 0.00000000E+00 -2.58098369E+02 0.00000000E+00 -2.58098371E+02 0.00000000E+00 Opt point 1 Geometries R N= 81 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 -4.25517160E+00 2.32874922E+00 -1.81568402E+00 -2.80016484E+00 -1.33834563E-01 8.89734518E-01 -1.52705700E+00 -1.83800209E+00 1.33885655E+00 -4.37934507E+00 2.49885725E+00 -1.87605337E+00 -2.67880836E+00 -2.54544089E-01 7.54866189E-01 -1.52424001E+00 -1.88740058E+00 1.53409423E+00 -4.44740373E+00 2.58755761E+00 -1.88983635E+00 -2.60029372E+00 -3.26532392E-01 6.41608002E-01 -1.53469598E+00 -1.90411264E+00 1.66113540E+00 -4.46548184E+00 2.60771417E+00 -1.87900405E+00 -2.56725604E+00 -3.54355886E-01 5.83444076E-01 -1.54965556E+00 -1.89644571E+00 1.70846702E+00 -4.46622541E+00 2.60419113E+00 -1.86003097E+00 -2.55178484E+00 -3.64419131E-01 5.43578946E-01 -1.56438320E+00 -1.88285943E+00 1.72935908E+00 -4.45500620E+00 2.58277670E+00 -1.82884210E+00 -2.54388858E+00 -3.64611366E-01 5.02185584E-01 -1.58349865E+00 -1.86125276E+00 1.73956357E+00 -4.43541083E+00 2.55445257E+00 -1.81301491E+00 -2.55959431E+00 -3.46122563E-01 5.07435598E-01 -1.58738830E+00 -1.85141743E+00 1.71848636E+00 -4.43238129E+00 2.54991723E+00 -1.80990260E+00 -2.56158417E+00 -3.43484957E-01 5.06844261E-01 -1.58842799E+00 -1.84951970E+00 1.71596539E+00 Opt point 1 Gradient at each geome R N= 81 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 1.08142129E-02 -1.55526913E-02 8.18895365E-03 -2.01901944E-02 2.48969454E-02 2.16441494E-03 9.37598144E-03 -9.34425409E-03 -1.03533686E-02 1.81717497E-03 -1.79008885E-03 -2.36864305E-03 7.84102078E-03 -1.36967723E-02 1.66755019E-02 -9.65819575E-03 1.54868611E-02 -1.43068589E-02 -1.27836159E-03 2.43413840E-03 -3.74793470E-03 2.88206713E-03 -5.64895561E-03 8.87854505E-03 -1.60370554E-03 3.21481720E-03 -5.13061034E-03 -1.91716525E-03 3.16413500E-03 -3.38299144E-03 1.91348666E-03 -3.54830442E-03 5.06620854E-03 3.67859003E-06 3.84169418E-04 -1.68321710E-03 -1.91218681E-03 2.99697248E-03 -2.68850483E-03 1.19310185E-03 -2.00149887E-03 2.31826176E-03 7.19084961E-04 -9.95473611E-04 3.70243070E-04 -1.28823641E-03 1.89404251E-03 -1.30674576E-03 -1.55794720E-04 5.12926128E-04 -1.20432749E-03 1.44403113E-03 -2.40696864E-03 2.51107326E-03 -1.99819672E-04 2.89392745E-04 -2.40473315E-04 2.12890261E-04 -2.85009776E-04 1.71884801E-04 -1.30705886E-05 -4.38296948E-06 6.85885134E-05 5.74350054E-06 -2.10922820E-05 -5.98972805E-06 1.84916417E-05 -2.07447326E-06 -4.72130814E-06 -2.42351422E-05 2.31667553E-05 1.07110362E-05 Optimization Number of geometries I N= 1 9