Ag1CONBOp1 FOpt RB3LYP LANL2DZ Number of atoms I 3 Charge I 1 Multiplicity I 1 Number of electrons I 32 Number of alpha electrons I 16 Number of beta electrons I 16 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 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 2.552599650198870E+00 SCF Energy R -2.587931501970918E+02 Total Energy R -2.587931501970918E+02 RMS Force R 7.284853288814037E-05 RMS Density R 8.011325091888391E-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 -4.43319838E+00 2.55161893E+00 -1.81277900E+00 -2.56360859E+00 -3.40653923E-01 5.05614286E-01 -1.58558647E+00 -1.85405243E+00 1.72007176E+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 1 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 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 -4.43319838E+00 2.55161893E+00 -1.81277900E+00 -4.43319838E+00 2.55161893E+00 -1.81277900E+00 -4.43319838E+00 2.55161893E+00 -1.81277900E+00 -4.43319838E+00 2.55161893E+00 -1.81277900E+00 -4.43319838E+00 2.55161893E+00 -1.81277900E+00 -4.43319838E+00 2.55161893E+00 -1.81277900E+00 -4.43319838E+00 2.55161893E+00 -1.81277900E+00 -4.43319838E+00 2.55161893E+00 -1.81277900E+00 -2.56360859E+00 -3.40653923E-01 5.05614286E-01 -2.56360859E+00 -3.40653923E-01 5.05614286E-01 -2.56360859E+00 -3.40653923E-01 5.05614286E-01 -2.56360859E+00 -3.40653923E-01 5.05614286E-01 -2.56360859E+00 -3.40653923E-01 5.05614286E-01 -1.58558647E+00 -1.85405243E+00 1.72007176E+00 -1.58558647E+00 -1.85405243E+00 1.72007176E+00 -1.58558647E+00 -1.85405243E+00 1.72007176E+00 -1.58558647E+00 -1.85405243E+00 1.72007176E+00 -1.58558647E+00 -1.85405243E+00 1.72007176E+00 Alpha Orbital Energies R N= 40 -1.92484395E+01 -1.04825488E+01 -3.87636326E+00 -2.52288760E+00 -2.52286204E+00 -2.52281866E+00 -1.48014081E+00 -9.93774374E-01 -7.41189176E-01 -7.00319178E-01 -7.00319032E-01 -6.13715102E-01 -6.11544711E-01 -6.11541318E-01 -6.09010333E-01 -6.09008556E-01 -2.52149530E-01 -2.52149516E-01 -1.76699114E-01 -3.99056471E-02 2.51503991E-01 3.87924643E-01 1.33604557E+00 -7.57651783E-02 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= 1600 -2.27376350E-03 -2.11343820E-03 -7.03406770E-04 -4.66021299E-04 7.20920905E-04 -5.77813505E-04 -5.62158619E-04 8.69218206E-04 -6.95206840E-04 3.31677173E-05 -5.12847665E-05 4.10190847E-05 2.53464920E-05 -3.33414139E-04 5.15641377E-04 1.87404791E-04 4.16478554E-04 7.23382518E-06 -9.51555585E-05 1.47162755E-04 5.34848568E-05 1.18861934E-04 3.11034774E-03 -3.06984751E-03 -7.66641185E-03 -5.77789496E-03 8.94070639E-03 -7.17447891E-03 -4.53604649E-03 7.01901076E-03 -5.63220124E-03 1.02066331E+00 -5.88332584E-02 -4.82953660E-02 -1.27408148E-03 1.97152532E-03 -1.58209875E-03 -2.13022629E-03 3.29635703E-03 -2.64533051E-03 -7.83211576E-04 -6.38965881E-03 -2.09699329E-03 1.14543513E-03 -1.77197158E-03 1.42028600E-03 -5.28628139E-03 8.17820314E-03 -6.55645416E-03 3.06586647E-04 -4.74308523E-04 3.80252777E-04 1.00329281E-04 -1.36157713E-03 2.10646057E-03 7.64826091E-04 1.69830671E-03 2.86337249E-05 -3.88590695E-04 6.01178560E-04 2.18279446E-04 4.84692471E-04 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1.48308971E-01 9.62284921E-02 2.03548607E-04 -8.63098389E-03 -5.60013657E-03 -1.18307684E-05 8.91384327E-05 2.70811006E-02 1.74829308E-02 4.36931526E-02 -1.96000727E-02 2.54398849E-05 7.72887813E-03 4.98958456E-03 1.24699161E-02 -5.59381154E-03 6.10292969E-06 6.77542820E-05 3.01350020E-04 -1.71338015E-01 -1.11030776E-01 -3.13968364E-04 -4.63945098E-01 -3.00341483E-01 -1.02235469E-03 2.25530216E-05 -1.77581381E-04 1.22349415E-04 -6.78667516E-01 -4.39396299E-01 -1.46663416E-03 1.22130835E+00 7.90663034E-01 2.67362389E-03 6.31482762E-04 8.58844815E-04 2.84421843E-04 5.61362993E-04 -8.62835780E-04 -1.22743642E-03 -5.34882529E-02 8.21249356E-02 1.47141086E-01 3.11272871E-03 -4.77922876E-03 -8.56312422E-03 4.63102482E-02 1.18185008E-02 -1.83959952E-02 1.08536280E-02 2.43264511E-02 1.32168286E-02 3.37297046E-03 -5.25017084E-03 3.09759818E-03 6.94270807E-03 -3.77440898E-05 -4.06235524E-04 -1.75988923E-03 6.21886333E-02 -9.54880918E-02 -1.69408019E-01 1.69204650E-01 -2.59816929E-01 -4.57511652E-01 -1.47724086E-04 1.27060795E-03 -1.07524953E-03 2.47327459E-01 -3.79773696E-01 -6.69523180E-01 -4.45200540E-01 6.83611468E-01 1.20466639E+00 8.80830673E-01 1.31155868E+00 4.33939600E-01 6.82671423E-02 -1.05612783E-01 8.46689877E-02 7.20962218E-01 -1.11526248E+00 8.93662707E-01 -4.20289350E-02 6.50149201E-02 -5.20966631E-02 -7.61763871E-03 1.02244627E-01 -1.58163550E-01 -5.74480188E-02 -1.27596428E-01 -2.17405497E-03 2.91803600E-02 -4.51394800E-02 -1.63955204E-02 -3.64157002E-02 -2.82237908E-02 1.28861899E+00 -2.73732464E+00 -2.77492938E-01 4.29417288E-01 -3.44748135E-01 1.01753940E+00 -1.57434822E+00 1.26285899E+00 1.80480901E-02 9.27928859E-02 -4.50397372E-01 -2.36241717E-02 3.65597488E-02 -2.93520797E-02 -1.95011705E-01 3.01693889E-01 -2.41918833E-01 2.73583244E-01 3.52577239E-01 1.16832089E-01 3.05211937E-02 -4.72197125E-02 3.78617961E-02 1.49921476E-01 -2.31770249E-01 1.85177772E-01 -8.75543896E-03 1.35354550E-02 -1.08145691E-02 -1.96386778E-03 2.46696502E-02 -3.81356016E-02 -1.38824069E-02 -3.08853477E-02 -5.60482934E-04 7.04065625E-03 -1.08838050E-02 -3.96200409E-03 -8.81460071E-03 -9.31999267E-03 -3.37065953E-02 -6.91432423E-03 6.44583687E-02 -9.98672072E-02 8.06298865E-02 4.24463785E-01 -6.57110613E-01 5.28488065E-01 -7.71685831E-02 1.14156729E+00 -1.77869235E+00 3.09864655E-01 -4.79980206E-01 3.87118121E-01 -3.93380541E-01 6.09593370E-01 -4.92636567E-01 1.37992789E-01 1.01861161E-01 3.40402877E-02 1.62162480E-02 -2.50853539E-02 2.01033191E-02 -2.44154460E-03 3.78630861E-03 -3.06274300E-03 1.26539568E-04 -1.96295607E-04 1.58964118E-04 6.97425896E-04 -9.53321421E-03 1.47499266E-02 5.35443451E-03 1.18869648E-02 1.99043600E-04 -2.72075541E-03 4.20959202E-03 1.52814217E-03 3.39250990E-03 2.90223362E-02 5.70538120E-01 1.98455555E+00 2.86352256E-01 -4.43057935E-01 3.55378453E-01 4.56809599E-01 -7.06747154E-01 5.66704641E-01 -2.14630364E-02 1.56889602E+00 -3.67287812E+00 -9.51596319E-02 1.47441589E-01 -1.18995725E-01 7.92094627E-01 -1.22603182E+00 9.85059005E-01 Total SCF Density R N= 820 1.98072696E+00 -2.04209081E-02 9.70775591E-02 7.48490677E-03 3.55547123E-03 3.05292009E-03 8.99064227E-05 -1.78379505E-02 3.93320674E-04 1.99918679E+00 -1.39265114E-04 2.75944871E-02 -6.08711987E-04 -4.77488311E-03 2.00348701E+00 1.12599581E-04 -2.21159540E-02 4.87635083E-04 3.82751620E-03 -5.92078444E-03 2.00084575E+00 -6.06176555E-03 1.77224103E-02 7.50124984E-04 7.88995612E-03 5.16286270E-03 -4.13861782E-03 3.45087280E-03 9.37770867E-03 -2.74157367E-02 -1.16011672E-03 5.16305143E-03 3.24023783E-03 6.40116696E-03 -5.16290168E-03 8.10006161E-03 -7.51760286E-03 2.19734542E-02 9.28859955E-04 -4.13925992E-03 6.40192623E-03 6.09756551E-03 4.13781334E-03 -6.40098245E-03 5.24352249E-03 1.91221546E-03 -5.56495354E-04 5.44768368E-04 -2.11453588E-03 -5.00504909E-04 4.01240090E-04 -1.00441985E-04 1.43585007E-04 -1.15218538E-04 1.54869022E-04 -2.95817001E-03 8.60815365E-04 -8.42808836E-04 -5.00501941E-04 -1.66372732E-03 -6.20353161E-04 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-1.85386549E-02 2.86804914E-02 1.04161272E-02 2.31363692E-02 -1.87717278E-01 3.93244958E-01 4.12777406E-01 -2.13053370E-03 -9.00693687E-02 -7.29482255E-03 9.65874767E-03 -2.29348876E-02 1.83837844E-02 -1.46321340E-02 2.82739473E-02 -2.26589246E-02 1.98664499E-03 7.87849008E-04 -6.32245463E-04 -1.66336312E-02 2.04267331E-02 2.81023766E-02 4.13276284E-02 -2.54955355E-02 -3.73848538E-03 7.14991722E-03 1.61161389E-03 7.19052231E-03 -8.92229989E-03 2.11978525E-02 -2.73524771E-02 -1.39293531E-01 4.25233495E-01 3.29984409E-03 1.39368315E-01 1.12915142E-02 -2.29383216E-02 3.03191656E-02 -2.84441136E-02 2.82832831E-02 -4.01067599E-02 3.50630048E-02 7.87492781E-04 1.27703412E-03 9.78103916E-04 2.57335629E-02 2.80906682E-02 -4.86599222E-03 3.23702458E-02 -3.90993254E-03 5.78399567E-03 1.61027597E-03 5.70169688E-03 9.31536714E-03 4.60055410E-03 -3.27996687E-02 4.23242619E-02 2.15530879E-01 -1.03331499E-01 5.18343897E-01 -2.65865901E-03 -1.11819471E-01 -9.07322131E-03 1.83986431E-02 -2.84628419E-02 1.76483056E-02 -2.26981485E-02 3.51121074E-02 -2.44933465E-02 -6.31234830E-04 9.76982251E-04 1.71158641E-03 4.62175733E-02 8.64368187E-03 -1.33684935E-02 1.26271910E-02 2.80388834E-02 9.55299003E-03 5.32098353E-03 -8.23198148E-03 7.20962532E-04 1.60008807E-03 2.63131670E-02 -3.39583639E-02 -1.72912585E-01 8.29078008E-02 -1.28287568E-01 4.61384054E-01 -4.80079392E-03 -1.03318346E-02 1.75123818E-03 1.78307553E-03 -3.93228487E-03 3.15353210E-03 -1.15355051E-03 2.73852051E-03 -2.19607915E-03 6.26907105E-04 -5.93984578E-04 4.76180573E-04 -9.81053695E-03 2.07156248E-02 6.56658568E-04 1.72902500E-02 -2.58456517E-02 -2.48909418E-03 4.99466751E-03 6.46986279E-04 4.60091726E-03 -6.23176658E-03 2.00341072E-02 -4.24076315E-02 -3.15096223E-02 4.18104075E-02 1.69087644E-02 -1.35721342E-02 1.03079284E-02 7.42667453E-03 1.59851572E-02 -2.70940974E-03 -3.93242392E-03 5.32538908E-03 -4.87822364E-03 2.73884100E-03 -3.62087202E-03 3.39794096E-03 -5.94153147E-04 1.16211097E-03 -7.36835181E-04 1.51779632E-02 6.53351786E-04 2.01274925E-02 2.60084491E-02 1.62290372E-02 3.85094031E-03 6.46629641E-04 4.41220343E-03 6.39007264E-03 3.55760792E-03 -3.09983860E-02 6.56187477E-02 4.87530838E-02 1.69087114E-02 2.65709117E-02 2.10026807E-02 -3.15200276E-03 1.31475162E-02 -5.95240461E-03 -1.28199002E-02 2.17250832E-03 3.15392068E-03 -4.87865224E-03 3.15216983E-03 -2.19733926E-03 3.39949290E-03 -2.10944546E-03 4.76797824E-04 -7.37581033E-04 8.34196295E-04 2.44520998E-02 1.65352959E-02 -2.55763199E-02 2.90769449E-04 6.49579055E-04 6.28962022E-03 3.84798673E-03 -5.95192697E-03 2.91096867E-04 6.47411266E-04 2.48668275E-02 -5.26468474E-02 -3.91060159E-02 -1.35716991E-02 2.10020731E-02 3.58793849E-02 2.52807818E-03 -3.91146453E-03 1.14079914E-02 -7.90203910E-04 7.01704804E-03 -5.87827246E-03 -2.39516370E-03 3.70533180E-03 -2.97008488E-03 -1.07985331E-03 1.67018207E-03 -1.33748326E-03 -1.40578069E-03 2.17543382E-03 -1.74614885E-03 2.43961407E-04 -3.26282554E-03 5.04722419E-03 1.83340306E-03 4.07282212E-03 3.28460136E-04 -4.41474937E-03 6.82935232E-03 2.48038262E-03 5.50923687E-03 1.36303856E-02 -1.25961993E-02 3.25980994E-02 -3.21375127E-02 4.97290720E-02 -3.99034496E-02 7.99157703E-04 -1.23746417E-03 9.95935292E-04 2.11989111E+00 3.05219711E-03 -2.21531835E-02 1.21704458E-02 7.40150988E-03 -1.14501040E-02 9.17839560E-03 1.18466522E-03 -1.83167342E-03 1.46453993E-03 2.73046395E-03 -4.22550713E-03 3.39218550E-03 -7.25753286E-04 9.73248683E-03 -1.50547012E-02 -5.46816884E-03 -1.21458713E-02 -7.55364163E-04 1.01447724E-02 -1.56931014E-02 -5.69978861E-03 -1.26601352E-02 -2.39235544E-02 1.43858838E-02 -7.95453024E-02 7.96560233E-02 -1.23258991E-01 9.89066143E-02 2.52342700E-03 -3.90281256E-03 3.12512076E-03 -2.66592322E-01 6.29690407E-01 1.33033038E-02 8.48217246E-03 2.22995251E-02 3.52935952E-03 -5.46013788E-03 4.37565500E-03 7.54431488E-03 -1.16683599E-02 9.34328486E-03 4.02455364E-03 -6.22751789E-03 4.99713127E-03 -1.83087090E-03 2.44206070E-02 -3.77773751E-02 -1.37237514E-02 -3.04906476E-02 -7.39571139E-04 9.85934069E-03 -1.52512572E-02 -5.54058703E-03 -1.23096770E-02 1.94677658E-02 -1.09261339E-01 -7.93083911E-02 -2.23967836E-02 3.46587299E-02 -2.78184446E-02 1.42455391E-02 -2.20409821E-02 1.76783086E-02 -2.40582737E-01 5.17037280E-01 5.22989648E-01 7.34632430E-03 4.86892438E-02 1.83460960E-02 -1.40617221E-02 5.54852715E-03 -4.44243410E-03 1.50529484E-02 -1.57835475E-02 1.26413968E-02 6.28522019E-03 -2.62894683E-03 2.10758953E-03 2.25888564E-02 -3.66019338E-02 -2.18144886E-02 -4.87976375E-02 4.56829571E-02 7.89844603E-03 -1.54242080E-02 -2.80387036E-03 -1.49179083E-02 1.92509491E-02 5.28477778E-02 -1.42118397E-01 2.00289346E-03 3.06165844E-01 3.51648350E-01 -2.82182040E-01 7.40744906E-02 1.27639196E-03 -1.02596043E-03 -1.94040352E-02 3.57211904E-02 1.59119125E-01 8.30186499E-01 -1.13629055E-02 -7.53452609E-02 -2.83848245E-02 5.55522494E-03 -1.90658005E-02 6.87910284E-03 -1.57885299E-02 2.92686478E-02 -1.95586029E-02 -2.63038154E-03 8.65531993E-03 -3.26234128E-03 -3.49467151E-02 -2.17968273E-02 -1.69703795E-02 -5.10083530E-02 -1.37244269E-02 -1.22194671E-02 -2.79465930E-03 -1.29111420E-02 -1.99365030E-02 -1.04234131E-02 -8.17803794E-02 2.19926917E-01 -3.10518176E-03 3.51645219E-01 -1.07190490E-02 4.36644884E-01 1.27735098E-03 7.29216261E-02 1.58952275E-03 3.00263003E-02 -5.52772002E-02 -2.46218871E-01 -1.76003541E-02 8.46041829E-01 9.10173379E-03 6.04738964E-02 2.27641708E-02 -4.47091696E-03 6.91486042E-03 -1.60109119E-02 1.26626419E-02 -1.95852909E-02 2.05342090E-02 2.11355714E-03 -3.26979424E-03 7.20737264E-03 -5.97989757E-02 -2.34508902E-02 3.62715573E-02 -9.78708823E-03 -2.17204714E-02 -2.00591751E-02 -1.16889497E-02 1.80809266E-02 -1.24133601E-03 -2.75349848E-03 6.56380515E-02 -1.76525540E-01 2.51079949E-03 -2.82168280E-01 4.36627481E-01 1.83042021E-01 -1.03064955E-03 1.59558787E-03 7.36165651E-02 -2.40963926E-02 4.43643708E-02 1.97573643E-01 1.41149589E-02 -2.18381787E-02 8.36325915E-01 2.31358344E-03 8.58411344E-03 3.42415061E-03 -4.23081680E-03 7.10511729E-05 -5.55904888E-05 3.35431503E-03 -2.75647062E-03 2.20773933E-03 1.86839187E-03 -2.83461624E-04 2.27218093E-04 1.45389205E-02 -2.53980747E-02 -1.06635958E-02 -2.99108255E-02 3.17007791E-02 4.47293144E-03 -7.67853027E-03 -3.53038054E-03 -9.31493336E-03 9.58470698E-03 5.84252019E-03 -1.48943945E-02 1.52207684E-03 1.31262575E-01 7.83678594E-02 -6.28850694E-02 2.16466864E-02 5.25968624E-03 -4.22069737E-03 -1.55850766E-02 3.76612205E-02 4.86288499E-02 2.52266538E-01 4.71028424E-02 -3.77954298E-02 8.40994564E-02 -3.57714141E-03 -1.32825603E-02 -5.29726393E-03 7.26990902E-05 -4.29659996E-03 8.71834710E-05 -2.75667714E-03 5.83593106E-03 -3.41486320E-03 -2.83880105E-04 2.12435121E-03 -3.52045392E-04 -2.24926558E-02 -1.06539614E-02 -1.58035856E-02 -3.43039513E-02 -1.27670028E-02 -6.91990190E-03 -3.52658831E-03 -4.50366614E-03 -1.04474344E-02 -3.63845467E-03 -9.04382281E-03 2.30550732E-02 -2.35363906E-03 7.83654106E-02 6.06457094E-02 9.73046811E-02 5.26005414E-03 1.69063074E-02 6.53158981E-03 2.41170623E-02 -5.82791674E-02 -7.52483956E-02 4.71051265E-02 2.09817590E-01 5.84863811E-02 2.16273903E-02 6.46101900E-02 2.86052096E-03 1.06572723E-02 4.24655892E-03 -6.28606124E-05 9.63870533E-05 -4.25939283E-03 2.20858877E-03 -3.41592116E-03 4.30779018E-03 2.28966246E-04 -3.54230908E-04 1.96918406E-03 -3.78988973E-02 -1.75251062E-02 2.71063146E-02 -4.78150436E-03 -1.06120322E-02 -1.17058315E-02 -5.21759817E-03 8.07014238E-03 -1.58124538E-03 -3.51006230E-03 7.26800729E-03 -1.85262949E-02 1.88262210E-03 -6.28742971E-02 9.72910528E-02 1.03837572E-01 -4.22246435E-03 6.53386722E-03 1.98025331E-02 -1.93553507E-02 4.67738373E-02 6.03842708E-02 -3.78052298E-02 5.84987093E-02 2.35768007E-01 -1.73543601E-02 2.68537307E-02 7.65282507E-02 Cartesian Gradient R N= 9 -8.32256351E-06 7.57630114E-06 -3.13306719E-05 -5.98899875E-05 1.06317911E-04 -6.69420015E-05 6.82125510E-05 -1.13894212E-04 9.82726734E-05 Dipole Moment R N= 3 -4.10718275E+00 2.04724683E+00 -1.40841512E+00 QEq coupling tensors R N= 18 -2.15631735E-02 -5.18770558E-02 2.51494120E-02 4.15741622E-02 -6.42991557E-02 -3.58623852E-03 -1.15817599E-01 -2.77748707E-01 1.34458727E-01 2.22853094E-01 -3.44833127E-01 -1.86411278E-02 -5.73130331E-02 -1.37610592E-01 6.66484147E-02 1.10350746E-01 -1.70727867E-01 -9.33538161E-03 Mulliken Charges R N= 3 7.71253022E-01 1.59067513E-01 6.96794644E-02 NPA Charges R N= 3 9.20245248E-01 3.80614851E-01 -3.00860100E-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 -2.58784470E+02 0.00000000E+00 -2.58790526E+02 0.00000000E+00 -2.58791877E+02 0.00000000E+00 -2.58792322E+02 0.00000000E+00 -2.58792626E+02 0.00000000E+00 -2.58792946E+02 0.00000000E+00 -2.58793146E+02 0.00000000E+00 -2.58793150E+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 -4.24384939E+00 2.31419724E+00 -1.81426028E+00 -2.81405874E+00 -1.20767436E-01 9.08379746E-01 -1.52448531E+00 -1.83651723E+00 1.31878759E+00 -4.37266638E+00 2.49390348E+00 -1.89066735E+00 -2.69788134E+00 -2.40140384E-01 7.95507670E-01 -1.51184573E+00 -1.89685052E+00 1.50806673E+00 -4.43746942E+00 2.58016336E+00 -1.91146474E+00 -2.62941385E+00 -3.04039526E-01 7.01522717E-01 -1.51551017E+00 -1.91921125E+00 1.62284908E+00 -4.46553066E+00 2.61360891E+00 -1.90383781E+00 -2.58633070E+00 -3.40933782E-01 6.28273390E-01 -1.53053208E+00 -1.91576255E+00 1.68847147E+00 -4.47242143E+00 2.61711159E+00 -1.88191261E+00 -2.56046071E+00 -3.59711292E-01 5.69916404E-01 -1.54951130E+00 -1.90048772E+00 1.72490325E+00 -4.45684432E+00 2.59091435E+00 -1.85365907E+00 -2.56193177E+00 -3.51169593E-01 5.41417114E-01 -1.56361735E+00 -1.88283218E+00 1.72514901E+00 -4.43429081E+00 2.55243766E+00 -1.81042449E+00 -2.56063388E+00 -3.42719770E-01 4.98506692E-01 -1.58746875E+00 -1.85280531E+00 1.72482484E+00 -4.43319838E+00 2.55161893E+00 -1.81277900E+00 -2.56360859E+00 -3.40653923E-01 5.05614286E-01 -1.58558647E+00 -1.85405243E+00 1.72007176E+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 9.98893402E-03 -1.47091272E-02 9.01849979E-03 -1.81461107E-02 2.29512884E-02 -4.96831849E-04 8.15717672E-03 -8.24216120E-03 -8.52166794E-03 1.40838111E-03 -1.22152651E-03 -2.59760347E-03 7.37030291E-03 -1.26758014E-02 1.48611255E-02 -8.77868402E-03 1.38973279E-02 -1.22635221E-02 -1.33907187E-03 2.67384835E-03 -4.45729415E-03 4.01769413E-03 -7.55468867E-03 1.09201144E-02 -2.67862225E-03 4.88084032E-03 -6.46282026E-03 -2.22748612E-03 3.77518590E-03 -4.31294308E-03 2.36792422E-03 -4.53997840E-03 6.84511721E-03 -1.40438097E-04 7.64792498E-04 -2.53217413E-03 -2.36493388E-03 3.77932575E-03 -3.57156539E-03 1.36820756E-03 -2.48857182E-03 3.43503589E-03 9.96726326E-04 -1.29075393E-03 1.36529509E-04 -1.56707834E-03 2.47907851E-03 -2.30853588E-03 -1.18672233E-03 1.61664201E-03 -3.79094887E-04 2.75380068E-03 -4.09572052E-03 2.68763076E-03 -2.72684355E-06 -2.41635403E-05 7.88838565E-05 -1.15458878E-03 1.87586633E-03 -1.75499861E-03 1.15731562E-03 -1.85170279E-03 1.67611475E-03 -8.32256351E-06 7.57630114E-06 -3.13306719E-05 -5.98899875E-05 1.06317911E-04 -6.69420015E-05 6.82125510E-05 -1.13894212E-04 9.82726734E-05 Optimization Number of geometries I N= 1 9