Ag1CORam Freq UB3LYP LANL2DZ Number of atoms I 3 Charge I 0 Multiplicity I 2 Number of electrons I 33 Number of alpha electrons I 17 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 19 16 1002 0 0 100 6 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 2.554314522524335E+00 SCF Energy R -2.590448623395558E+02 Total Energy R -2.590448623395558E+02 S**2 R 7.534908485633824E-01 S**2 after annihilation R 7.500035875778056E-01 RMS Force R 8.119244919953050E-05 RMS Density R 1.307521278994913E-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 2.45429602E-03 -3.32797926E-34 -4.05464381E-01 -1.05545975E-01 8.55154186E-35 4.01174563E+00 1.53438420E+00 2.47282507E-34 5.51595262E+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 2.45429602E-03 -3.32797926E-34 -4.05464381E-01 -1.05545975E-01 8.55154186E-35 4.01174563E+00 1.53438420E+00 2.47282507E-34 5.51595262E+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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Layers I N= 3 0 0 0 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 2.45429602E-03 -3.32797926E-34 -4.05464381E-01 2.45429602E-03 -3.32797926E-34 -4.05464381E-01 2.45429602E-03 -3.32797926E-34 -4.05464381E-01 2.45429602E-03 -3.32797926E-34 -4.05464381E-01 2.45429602E-03 -3.32797926E-34 -4.05464381E-01 2.45429602E-03 -3.32797926E-34 -4.05464381E-01 2.45429602E-03 -3.32797926E-34 -4.05464381E-01 2.45429602E-03 -3.32797926E-34 -4.05464381E-01 -1.05545975E-01 8.55154186E-35 4.01174563E+00 -1.05545975E-01 8.55154186E-35 4.01174563E+00 -1.05545975E-01 8.55154186E-35 4.01174563E+00 -1.05545975E-01 8.55154186E-35 4.01174563E+00 -1.05545975E-01 8.55154186E-35 4.01174563E+00 1.53438420E+00 2.47282507E-34 5.51595262E+00 1.53438420E+00 2.47282507E-34 5.51595262E+00 1.53438420E+00 2.47282507E-34 5.51595262E+00 1.53438420E+00 2.47282507E-34 5.51595262E+00 1.53438420E+00 2.47282507E-34 5.51595262E+00 Alpha Orbital Energies R N= 40 -1.92579486E+01 -1.03435211E+01 -3.62228853E+00 -2.26329950E+00 -2.26014447E+00 -2.25931271E+00 -1.17375900E+00 -5.72497721E-01 -4.79727165E-01 -4.68376587E-01 -4.27951927E-01 -3.51957751E-01 -3.51503806E-01 -3.48157446E-01 -3.48149820E-01 -3.30796289E-01 -1.80800446E-01 -7.24856378E-02 -7.22259344E-02 -1.81202652E-02 -6.15510231E-03 2.16706282E-02 8.79246470E-02 9.17212340E-02 1.17083474E-01 1.65567311E-01 2.72054569E-01 3.13554124E-01 4.88815727E-01 5.53136062E-01 5.53186828E-01 5.74741651E-01 5.93008322E-01 6.20515821E-01 6.75685617E-01 7.05195923E-01 7.29013796E-01 7.77434284E-01 1.33929716E+00 1.68849898E+00 Beta Orbital Energies R N= 40 -1.92556951E+01 -1.03407425E+01 -3.62101125E+00 -2.26275444E+00 -2.25923607E+00 -2.25849928E+00 -1.16927758E+00 -5.66851525E-01 -4.68647276E-01 -4.65986222E-01 -4.17336459E-01 -3.47960797E-01 -3.47246018E-01 -3.44216206E-01 -3.44162677E-01 -3.23938380E-01 -1.17216585E-01 -6.66378763E-02 -5.10919119E-02 -6.91261215E-03 2.50672392E-03 2.56386770E-02 9.69243449E-02 1.02559048E-01 1.29125711E-01 1.71396089E-01 2.79057544E-01 3.15433628E-01 4.97041931E-01 5.66473531E-01 5.66542439E-01 5.82187907E-01 6.04021739E-01 6.25375944E-01 6.82639883E-01 7.12211622E-01 7.31922426E-01 7.87570273E-01 1.34513448E+00 1.69124586E+00 Alpha MO coefficients R N= 1600 1.19947584E-04 1.25348273E-04 -8.78940146E-05 -8.13149185E-06 1.62044068E-18 6.51123303E-07 -1.67672552E-04 -1.95324419E-17 3.08103218E-05 -7.61367741E-05 2.44202718E-17 -1.37725961E-04 1.90859025E-05 2.63560044E-05 8.10160741E-18 -8.31927384E-06 -2.36457948E-18 -1.33217315E-04 -1.52479663E-04 -1.49888637E-17 2.50381867E-05 3.95428174E-18 8.97356909E-05 -1.07055333E-04 2.40756822E-03 -6.46402415E-05 2.63113756E-18 -7.84486055E-05 1.09358952E-03 1.22138450E-17 9.51805367E-04 9.98806459E-01 6.71781443E-03 -4.85274026E-03 -1.32818723E-03 -4.69157318E-17 -1.20716623E-03 1.23028168E-03 -8.27804480E-18 1.10150895E-03 6.33649506E-04 1.11675005E-03 7.22288695E-04 1.06849637E-06 -4.38571283E-18 1.15333490E-04 8.06140030E-05 4.28844086E-17 1.98296173E-03 1.66425912E-05 -6.55633358E-17 -1.77286645E-04 -6.75518371E-05 1.63950740E-05 1.28319559E-18 -3.50309977E-06 -1.73722104E-18 7.81140108E-04 -2.42108163E-05 -4.13973220E-18 9.05394678E-06 3.34164066E-18 9.97707362E-01 1.39377424E-02 -5.06933506E-03 2.90880182E-03 4.29906296E-17 2.37111172E-03 -8.54260453E-04 3.92814655E-18 1.41577241E-03 -2.19122574E-04 3.83836044E-04 -2.29219036E-03 2.82387644E-04 1.63853399E-17 3.66027415E-04 1.86879430E-03 -2.52384604E-17 1.04694371E-03 9.95488913E-01 -8.82568765E-03 3.67018305E-03 -5.34456777E-04 -5.47619339E-16 -9.09498659E-04 1.02521839E-04 -7.99002972E-16 -5.65321351E-03 -8.33967966E-05 1.47709799E-15 1.69363089E-03 1.28744834E-03 4.00956456E-04 5.80167323E-16 -1.43393546E-04 -1.09970337E-15 -2.44438352E-03 -4.33355144E-06 -2.87775142E-16 5.46923456E-05 1.42469929E-16 -2.50792869E-04 -1.58092682E-03 6.84738186E-03 2.98676831E-04 7.49397383E-17 -5.28764887E-04 9.29526155E-04 -1.82861529E-16 -6.01497199E-03 3.96718799E-06 1.80908670E-04 -5.28466108E-04 1.25342843E-04 -1.45895648E-16 -1.75564383E-04 -7.46437289E-04 1.73543367E-16 1.91735734E-03 8.31380080E-04 1.52070987E-04 -1.97366585E-04 2.41896199E-01 4.59093866E-14 9.68956643E-01 1.57943894E-03 3.50846119E-16 6.25303259E-03 -4.04923366E-04 1.65540766E-16 -1.36599708E-03 -1.28665851E-06 -3.61776839E-04 -2.59853127E-16 -9.60289399E-05 -7.82953908E-16 -1.92876227E-05 2.02426826E-04 3.78104893E-16 -8.27144021E-06 7.16105879E-16 -9.38843974E-04 1.75657832E-03 1.26464628E-03 6.16626597E-04 3.99260405E-18 -3.28068307E-03 7.14186218E-04 -1.15831667E-16 2.32215763E-04 -3.92202078E-06 5.18862410E-04 -1.28977063E-03 -1.22148626E-04 -1.19763390E-16 7.65810515E-05 -2.27063252E-04 1.90966369E-16 7.68796063E-04 9.42222158E-16 2.95740788E-15 -1.13846250E-15 -3.46576608E-12 9.98795744E-01 8.17822128E-13 -2.81335914E-14 6.83842181E-03 8.72824058E-15 1.27942154E-14 -1.49272695E-03 -3.84244080E-15 -1.06927355E-15 2.67037296E-16 -3.87813932E-04 1.57231310E-15 -3.64208396E-04 1.43984554E-16 1.05368519E-15 2.07829070E-04 -6.81044792E-16 4.08542934E-05 -7.36545216E-16 1.53125656E-15 -3.09372553E-15 -9.56009629E-16 4.30639132E-04 -3.75095195E-15 -2.14529272E-15 1.88919501E-05 2.40748766E-15 -6.53097972E-17 -2.63173645E-16 2.63554089E-15 -2.98611709E-16 -2.44948951E-05 -8.57514873E-17 -3.67493522E-16 -1.84264264E-04 -1.22326582E-15 2.69565962E-04 -1.11097327E-04 1.00949405E-04 9.69062884E-01 3.56154360E-12 -2.41897002E-01 6.60459186E-03 1.98163051E-14 -1.62402608E-03 -1.44838184E-03 2.36788621E-15 3.34411184E-04 2.68545064E-04 -2.88971638E-04 -1.90058273E-15 -3.53255525E-04 -1.19282224E-15 6.99480997E-05 4.71094927E-05 1.50794656E-15 4.95977276E-05 1.76797611E-16 2.31013525E-04 -4.86762435E-04 3.66896045E-04 3.44672100E-04 2.03058797E-15 1.01510305E-03 5.12125051E-05 -1.31534755E-15 -4.48445987E-05 1.44684216E-06 4.57886118E-05 -4.79474744E-04 7.95383571E-05 -9.21652278E-17 6.57090834E-05 1.14750902E-04 -5.89176149E-16 7.19527840E-05 -6.90233789E-03 -1.42059889E-03 -9.21233392E-03 -7.03520941E-04 -1.41419127E-15 -5.96497885E-03 5.23246793E-03 1.67101334E-14 -4.57023601E-03 2.42736078E-03 -2.77466553E-14 -2.03755640E-03 1.38422910E-03 1.25821483E-03 3.26152344E-17 -8.07315496E-05 4.20812265E-17 6.46865344E-03 1.62129269E-03 -3.75953070E-16 4.12701574E-04 1.04445346E-16 -1.16375421E-01 2.41129933E-01 8.66198102E-02 1.75802336E-01 7.73486592E-16 1.59853460E-01 -2.84000096E-02 3.61132654E-15 -3.28315926E-02 -2.11539209E-01 4.69630664E-01 3.02681471E-01 -1.67923733E-01 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-9.42489158E-13 3.14286515E-02 1.33174358E-13 -1.01543034E+00 -3.14574908E-02 1.99927260E-12 -5.69443066E-02 -2.45385263E-13 1.58858652E-02 -6.94337981E-01 1.38980456E+00 -1.63854398E-01 7.19206629E-13 -5.26067199E-01 -4.87043554E-02 -3.21494712E-12 2.72594694E-01 -9.44520573E-03 1.89039688E-02 -9.40141098E-02 -5.43886374E-01 -1.17378055E-12 1.42229564E-01 5.12938857E-01 2.45074232E-12 -4.95508613E-01 -1.25414179E+00 -2.20846399E+00 4.74514999E-01 -8.18858921E-03 -3.37318031E-13 -1.00621549E-01 3.16479429E-02 2.71644243E-12 -2.07294314E+00 -2.17441891E-02 -2.44078063E-12 5.82857341E-01 2.09326697E-01 -2.60317540E-02 -7.75227242E-14 -2.29911671E-02 1.34887287E-14 -9.44232182E-01 4.47934524E-02 2.19066404E-13 4.88227675E-02 -2.91394663E-14 2.59792123E-03 -1.05701910E+00 3.06748171E+00 1.59959824E-01 -3.34649602E-14 2.61472623E-01 4.64673058E-01 -5.91798856E-13 -2.40744851E+00 -2.23483215E-02 3.60042152E-01 -6.68668816E-01 1.74734088E-01 -2.66110679E-13 -2.40825454E-01 -3.65757745E-01 7.02256631E-13 1.08920848E+00 -3.51056643E-01 -5.47580058E-01 1.92160299E-01 -2.44070830E-04 1.29917771E-13 -2.50339089E-02 2.09769065E-01 -1.51682325E-12 -3.93339096E-01 2.69738804E-02 3.28281614E-12 1.99535947E-01 1.13461452E-02 -7.40897459E-02 -1.35677541E-13 1.35291677E-02 6.02155940E-15 -5.47306423E-02 2.49994434E-01 3.87100036E-13 -3.12555384E-02 -1.56102958E-14 -2.63383378E-02 -3.39069230E-01 -1.49229415E+00 -3.01526920E-01 3.89556492E-13 -2.41707722E-01 -8.70542772E-01 -1.07161425E-12 -1.25493131E+00 8.27366847E-02 -2.00920187E+00 3.86460170E+00 -2.46930193E-03 -2.54747515E-14 -1.02165397E-01 -8.11383621E-01 1.83947965E-13 -4.41496478E-01 Total SCF Density R N= 820 1.98431655E+00 7.18969891E-03 4.17737073E-01 2.29649155E-02 2.23045366E-01 1.28844070E-01 -6.11020273E-04 -6.29303236E-03 -3.68343576E-03 1.99602710E+00 6.30352152E-15 -7.16381692E-15 -1.15154335E-14 7.21058812E-15 1.99572156E+00 1.86215137E-03 -5.53506667E-03 4.15252153E-03 -1.07638033E-03 -2.68502470E-15 2.00488581E+00 1.50541979E-03 2.02691281E-02 1.13901366E-02 1.11770467E-02 -3.62284184E-14 2.23745604E-03 3.26670037E-03 2.71069060E-15 3.04342159E-13 1.81329214E-13 -3.86448729E-14 1.22602622E-02 1.44931944E-14 1.43424815E-14 1.80136489E-04 -1.70071233E-02 -4.73171734E-02 -3.54653517E-02 3.50167705E-03 2.61556322E-14 -3.59015787E-03 -9.33898590E-03 -5.96727131E-14 3.78534779E-02 -1.33780248E-06 1.93458527E-03 1.55671689E-03 -2.62894612E-03 5.30542575E-14 4.41591546E-05 7.17002534E-05 1.47234870E-14 -5.20967581E-04 1.84937745E-04 -1.42687996E-14 -7.19291848E-13 -4.10224211E-13 6.22943999E-14 -2.62876846E-03 -1.10142577E-14 -1.56551587E-14 1.47284887E-05 1.05187975E-13 -4.33070243E-14 1.76316012E-04 1.67690178E-03 -2.50572799E-02 -1.30589686E-02 7.79457501E-04 -1.14074691E-14 -4.05386242E-03 -3.02103967E-03 -1.74798550E-14 9.16606782E-03 6.39822234E-05 1.11626697E-14 3.70857673E-03 8.79187137E-04 -7.54075191E-02 -6.61632244E-02 -3.70762267E-03 -3.01249061E-14 1.27017743E-02 9.16316619E-03 2.23312222E-13 -5.24038065E-02 -1.17428777E-03 -1.76652420E-13 -2.92007290E-02 1.48817365E+00 3.63671697E-03 9.54570200E-03 -3.68472876E-04 -4.69471195E-04 7.03547766E-14 -6.24623593E-03 -5.74307984E-03 -9.01192182E-13 2.72070180E-02 -1.07537202E-02 1.76099308E-12 1.56074360E-03 -1.23584487E-02 1.50816702E+00 1.12287476E-13 1.16321399E-13 -7.57792733E-13 6.54070287E-14 -3.24368543E-03 -1.84916306E-14 -7.40087079E-13 5.40324999E-03 -6.14131997E-13 1.34405247E-12 -1.14199655E-02 1.06431402E-12 -2.02445675E-15 2.00111202E-14 1.49523827E+00 5.18132696E-04 1.02519837E-03 1.78180978E-03 -8.03284269E-05 -1.72325633E-15 7.14216638E-04 1.36262178E-03 2.54590430E-14 3.18649124E-04 3.22355792E-04 -4.50917324E-14 -9.73570311E-04 8.94575166E-04 -4.69554835E-04 1.58472626E-15 1.51850884E+00 -5.06151712E-15 -6.10585495E-15 2.82709930E-14 -5.48051049E-15 -3.99159734E-05 -9.00414882E-16 4.39911402E-14 1.09351150E-03 2.88399756E-14 -5.82984344E-14 2.09415405E-04 -3.56515313E-14 1.84122013E-15 -2.11519308E-15 -1.94234240E-04 3.67703850E-16 1.51843586E+00 -5.45728072E-03 -2.12685016E-02 -1.90254177E-02 -6.10551536E-04 -4.72352334E-15 2.69301225E-03 1.61161319E-03 5.72201869E-14 -1.21297992E-02 -3.98334807E-04 -4.21820860E-14 -7.72421802E-03 4.16316583E-01 1.02723950E-03 -9.19035251E-14 1.17278392E-03 3.09761881E-15 1.17372989E-01 1.01675040E-03 5.97319523E-03 1.25030848E-03 4.32417094E-05 2.10495644E-14 -1.37483939E-03 -8.63900069E-04 -2.46714604E-13 6.00054296E-03 -3.02405664E-03 4.83782871E-13 -2.36314486E-04 -1.37767358E-03 4.22075378E-01 3.32898699E-14 1.87181490E-03 4.78721973E-17 5.53759780E-04 1.18418922E-01 3.24852538E-14 2.60220353E-14 -2.13956222E-13 2.03871361E-14 -2.99631370E-04 -2.93820201E-15 -2.05496048E-13 1.50511004E-03 -1.71189101E-13 3.73978251E-13 -3.22881468E-03 2.93331422E-13 4.63420332E-15 3.56109066E-14 4.22932607E-01 -8.24849301E-16 1.78645513E-03 -2.40989182E-14 1.77977290E-14 1.19679847E-01 2.11482350E-04 -1.23495614E-03 -2.89346660E-04 1.54087073E-04 -2.36112603E-17 2.00515399E-04 3.61564351E-04 5.86115532E-15 2.21267207E-04 9.16628553E-05 -9.91938116E-15 -1.61677396E-04 1.88277718E-04 9.74707451E-04 -1.42549232E-15 4.26501986E-01 4.17790344E-16 2.59074513E-04 8.38689559E-04 -7.61608297E-16 1.19851468E-01 -1.37269048E-15 -1.64819098E-15 8.93506956E-15 -8.01527971E-16 1.32448123E-04 -2.17634443E-16 1.27385541E-14 3.48352314E-04 9.61473021E-15 -1.70389923E-14 7.47639043E-05 -1.15039516E-14 -1.39355122E-15 -1.56931405E-16 1.02243839E-03 2.65164840E-17 4.26584848E-01 4.93278228E-16 1.21939427E-16 8.03697225E-04 9.45744372E-17 1.19898632E-01 6.94518912E-03 -1.96293697E-02 1.59829737E-02 -2.43770945E-03 -4.22948347E-15 2.24355530E-02 2.38733627E-03 4.77515541E-14 -2.63778745E-02 1.21742940E-03 -7.84471931E-14 2.47847067E-04 1.23585705E-02 -4.27535473E-03 -1.13783245E-14 -1.05798145E-04 9.41788612E-16 5.18742505E-04 -1.79253404E-03 -3.54527241E-15 3.04178299E-04 -1.41722784E-16 2.09544155E+00 -1.75208699E-02 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3.35657723E-04 -4.12270837E-04 2.61168242E-14 -5.07866704E-05 -9.85923991E-16 7.00207001E-04 -2.15448393E-03 -3.96934218E-03 5.36090470E-03 -2.88498801E-15 -3.06172215E-03 1.40040084E-03 -6.60295786E-14 -2.19850556E-03 -6.40097664E-04 2.36659439E-03 1.59400700E-03 2.33792318E-02 1.33124674E-02 -3.95441496E-04 1.75918480E-14 7.17600238E-04 1.19792905E-03 -2.55268900E-13 -4.73869354E-03 1.03810590E-04 5.47176159E-13 -1.81268882E-03 8.22762951E-04 -9.96569329E-04 -1.88165569E-13 4.89904261E-05 7.55213623E-15 4.55737563E-04 -5.63601854E-04 -3.40334287E-14 -7.39078592E-05 1.68746095E-15 1.90511437E-03 -5.17582137E-03 -8.71916753E-03 9.73512162E-03 1.00889716E-13 -6.35362512E-03 3.63431459E-03 -8.41154303E-14 -4.77571473E-03 -4.00197910E-04 1.20292359E-03 1.80032324E-03 -7.65317580E-03 -1.12426600E-01 -6.72519261E-02 2.93971912E-03 2.66494013E-14 -6.03870444E-03 -8.24364033E-03 -4.41867711E-13 2.79403912E-02 -1.02545726E-03 1.03082804E-12 9.99634398E-03 -9.79738874E-03 9.51456743E-03 -1.19187896E-14 -1.03194275E-03 -5.37717725E-16 -2.60360154E-03 1.33796719E-03 2.18753954E-14 8.37766944E-05 -8.48359433E-16 -1.20430950E-02 2.75197671E-02 5.49473875E-02 -5.48646622E-02 3.13506721E-14 1.36633714E-02 -2.49023424E-02 -1.53397867E-13 2.38881527E-02 1.75687339E-03 -5.39334911E-03 -7.11477888E-03 5.12402362E-02 6.89770451E-14 1.22337690E-13 -5.87518248E-13 2.83660599E-14 -1.46943121E-04 8.05720585E-16 -2.99473506E-13 6.15250934E-04 -7.02500279E-13 5.22413793E-13 -2.15606354E-04 1.01047918E-12 1.93704959E-14 1.03364459E-14 1.21923541E-04 6.83145350E-16 -2.45449762E-04 -9.64550807E-14 1.72895102E-14 -6.02285104E-04 -1.10634799E-16 1.75460413E-05 -4.47049895E-15 -4.83364650E-14 4.50972313E-14 -1.66281670E-15 2.40179010E-03 1.61865609E-14 -4.29793429E-14 3.91109093E-05 -5.29372791E-13 1.90924150E-15 -3.85076436E-14 1.48849570E-13 -3.34202109E-15 -1.48947301E-03 5.22491856E-03 6.90797377E-02 4.13095237E-02 -1.87989887E-03 -5.85297211E-16 5.29683410E-03 5.83429560E-03 -5.91053160E-14 -2.18443515E-02 8.63866150E-04 2.16898610E-13 -6.54625709E-03 9.85351927E-03 -5.19632478E-03 7.84525956E-15 6.19834198E-04 5.92855349E-16 1.74286848E-03 1.94500856E-04 1.58764288E-14 -1.01509531E-04 -1.48841678E-16 8.32421894E-03 -1.78878986E-02 -3.89740212E-02 2.72425139E-02 1.01419301E-14 -1.44119517E-04 1.33881337E-02 -6.24701134E-14 -1.40165074E-02 -1.44282571E-03 4.43433547E-03 6.82069266E-03 -2.89934775E-02 -8.56592959E-15 1.26172833E-02 -5.27677779E-03 -7.42903305E-02 -4.38229421E-02 1.96144731E-03 1.13515436E-14 -4.02560501E-03 -5.56335843E-03 -1.70301022E-13 1.86331911E-02 -6.29186312E-04 3.79810805E-13 6.37514290E-03 -6.32769385E-03 6.42304124E-03 1.86734665E-13 -6.32263953E-04 -7.02710626E-15 -1.30177767E-03 8.12152942E-04 5.93702953E-14 8.17116558E-05 -2.41311488E-15 -8.17628173E-03 1.90356864E-02 3.58515766E-02 -3.53324452E-02 -7.30049654E-14 9.79814756E-03 -1.54731842E-02 -5.90060300E-14 1.53849260E-02 1.20856179E-03 -3.30410839E-03 -5.92047158E-03 2.60133752E-02 -1.59245127E-13 -1.43307353E-02 1.53898101E-02 2.94527669E-14 5.38939781E-14 -2.42081874E-13 1.33810633E-14 -1.61209805E-05 -1.74766790E-15 -1.28521189E-13 3.15073994E-04 -2.85868895E-13 2.23146133E-13 -1.12998868E-04 4.19210522E-13 -9.65777018E-15 3.78305167E-16 5.63470813E-04 -1.93013033E-15 -1.83337823E-04 -4.42782782E-14 5.88330205E-15 -2.32251877E-04 -6.46293080E-16 1.27219691E-05 -2.38288634E-15 -1.96383824E-14 2.58880723E-14 -1.23127032E-14 1.71115147E-04 -4.44482759E-15 -1.86864979E-14 -8.75332854E-05 -2.17236988E-13 -8.75810918E-16 -1.07551588E-14 7.06595968E-14 1.48345692E-14 -1.89272888E-03 8.33121395E-15 -6.16643341E-14 -1.27163016E-03 4.18969994E-03 5.66287475E-02 3.34258349E-02 -1.47777919E-03 2.37639282E-15 3.83890744E-03 4.53902111E-03 3.46249561E-14 -1.57138379E-02 5.26017121E-04 -5.39842519E-14 -5.08167034E-03 5.71582014E-03 -4.66768236E-03 -1.32622492E-15 5.93936004E-04 -4.20954679E-16 9.76509921E-04 -2.59890699E-04 2.00084708E-15 -6.14622347E-05 -1.20979094E-16 6.73604847E-03 -1.52485070E-02 -2.99506515E-02 2.68721223E-02 1.17424246E-14 -4.56228355E-03 1.14188547E-02 -3.19905633E-15 -1.17941405E-02 -7.42037914E-04 2.39670416E-03 4.19956968E-03 -2.02569202E-02 1.63432634E-14 7.93397245E-03 -1.14962751E-02 8.86842041E-15 7.07366825E-03 Cartesian Gradient R N= 9 2.83844749E-05 -6.19860196E-13 -2.24908851E-05 -1.41345788E-04 -1.21310055E-13 -1.00617411E-04 1.12961313E-04 -2.82400365E-14 1.23108296E-04 Cartesian Force Constants R N= 45 2.68926928E-03 -1.23185227E-09 4.40420921E-04 7.68995505E-04 -2.26259519E-09 1.86707929E-02 -2.33130978E-03 8.03032358E-09 1.32592480E-02 5.10820807E-01 5.40159938E-09 -4.36418445E-04 -1.82692832E-08 -2.04961562E-08 4.51313998E-04 5.97104701E-03 1.06211432E-08 -2.26932851E-03 4.48624541E-01 -3.79870398E-08 4.35135611E-01 -3.57959515E-04 -6.79557138E-09 -1.40282436E-02 -5.08489497E-01 1.50893364E-08 -4.54595588E-01 5.08847457E-01 -4.16913485E-09 -4.00252454E-06 2.05298293E-08 1.24675654E-08 -1.48954905E-05 2.73687861E-08 -8.29611005E-09 1.88980042E-05 -6.74004251E-03 -8.35846894E-09 -1.64014644E-02 -4.61883789E-01 5.62565004E-08 -4.32866282E-01 4.68623831E-01 -4.78988718E-08 4.49267747E-01 Dipole Moment R N= 3 -2.18933488E-01 1.17054321E-12 -1.81986099E-01 Dipole Derivatives R N= 27 8.16261606E-02 6.78291627E-07 -1.50780428E-01 6.42876838E-07 -4.16493029E-03 1.02013751E-06 -7.73060816E-02 2.09396763E-07 -2.53930639E-01 2.32845755E-01 -3.70542476E-06 2.25312669E+00 -6.66423040E-06 1.36834733E-01 -1.12990139E-05 4.69668941E-01 -5.34646121E-06 1.89280998E+00 -3.14471916E-01 3.02726933E-06 -2.10234627E+00 6.02124762E-06 -1.32669827E-01 1.02788227E-05 -3.92362860E-01 5.13724401E-06 -1.63887934E+00 Polarizability R N= 6 5.24764645E+01 4.74583351E-04 5.12791914E+01 7.43846990E+00 7.90745716E-04 1.11953952E+02 Polarizability Derivatives R N= 54 -3.92549159E+00 -1.29644320E-09 -1.85891612E+00 -1.52058081E+01 -1.37258163E-09 -3.15667500E+00 -5.44892964E-09 -1.40356379E+00 2.80510749E-09 1.22973480E-08 -1.19155917E+01 3.47045294E-08 -8.44080302E+00 2.10583775E-10 -7.17418638E+00 -1.21607864E+00 3.69995291E-08 -2.05089227E+00 1.81568335E+01 -3.48369754E-09 2.15943928E+01 1.14433552E+01 -5.67199142E-08 -3.83872961E+01 1.26465572E-08 5.68259955E-01 -7.27319306E-09 -2.25402029E-08 6.58833670E+00 -7.22744824E-08 1.94722604E+01 -2.72802809E-09 1.98130727E+01 -7.02767237E+00 -6.53585754E-08 -5.37300332E+01 -1.42313419E+01 4.79477179E-09 -1.97354767E+01 3.76245288E+00 5.81162897E-08 4.15439711E+01 -7.03791521E-09 8.35303832E-01 4.46917469E-09 1.08867415E-08 5.32725501E+00 3.79316770E-08 -1.10314574E+01 2.75337676E-09 -1.26388863E+01 8.24375101E+00 2.78392360E-08 5.57809254E+01 HyperPolarizability R N= 10 -2.22858143E+02 -4.85156697E-07 -8.00377819E+01 1.25104704E-06 -7.11123877E+02 -1.16185542E-07 -6.60538108E+02 -1.48172240E+02 2.23781332E-06 3.04214911E+02 Anisotropic Hyperfine tensors R N= 18 8.53217635E-03 -3.92418184E-14 1.16548782E-02 2.22208472E-02 3.29425640E-14 -2.01870546E-02 1.79680395E-01 -2.44447210E-14 -6.95647080E-02 -5.37319473E-02 -1.17461721E-14 -1.10115687E-01 2.74745920E-01 -8.29504966E-14 -2.07386744E-01 -2.54795913E-01 -7.32543828E-14 -6.73591767E-02 Isotropic Hyperfine splittings R N= 3 1.71483501E-04 1.38926002E-01 2.12403194E-02 QEq coupling tensors R N= 18 -1.50023551E-02 4.39853625E-14 -2.74157710E-02 -1.90711770E-02 -4.25813740E-14 4.24181261E-02 2.68271164E-01 1.84526295E-14 -3.89032182E-01 3.99823439E-01 8.16281062E-15 1.20761018E-01 1.45277432E-01 -3.07790269E-14 -2.91702644E-01 -2.13500831E-02 1.09676793E-13 1.46425211E-01 Mulliken Charges R N= 3 1.57921874E-02 6.28131611E-02 -7.86053485E-02 Optimization MaxStp I 2 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= 2 -2.59044862E+02 0.00000000E+00 Opt point 1 Geometries R N= 9 2.45429602E-03 -3.32797926E-34 -4.05464381E-01 -1.05545975E-01 8.55154186E-35 4.01174563E+00 1.53438420E+00 2.47282507E-34 5.51595262E+00 Opt point 1 Gradient at each geome R N= 9 2.83844749E-05 -6.19860196E-13 -2.24908851E-05 -1.41345788E-04 -1.21310055E-13 -1.00617411E-04 1.12961313E-04 -2.82400365E-14 1.23108296E-04 Optimization Number of geometries I N= 1 1