Cu1CONBOm7 FOpt RB3LYP LANL2DZ Number of atoms I 3 Charge I -7 Multiplicity I 1 Number of electrons I 40 Number of alpha electrons I 20 Number of beta electrons I 20 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 2.275718633546802E+00 SCF Energy R -3.067970676351075E+02 Total Energy R -3.067970676351075E+02 RMS Force R 5.756030241881207E-05 RMS Density R 3.210102194792381E-09 Atomic numbers I N= 3 29 6 8 Nuclear charges R N= 3 1.90000000E+01 6.00000000E+00 8.00000000E+00 Current cartesian coordinates R N= 9 -4.41307485E-02 -2.66977363E-39 -2.76152492E-01 -1.49031457E-02 6.78412727E-40 4.00430267E+00 1.84182370E+00 1.99134986E-39 5.49326983E+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 63 12 16 Real atomic weights R N= 3 6.29295992E+01 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 3 0 0 Nuclear ZEff R N= 3 -1.76900000E+01 -3.60000000E+00 -5.60000000E+00 Nuclear QMom R N= 3 -2.20000000E+01 0.00000000E+00 0.00000000E+00 Nuclear GFac R N= 3 2.22330000E+00 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 -7 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 1 1 4 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 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= 48 -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= 54 -4.41307485E-02 -2.66977363E-39 -2.76152492E-01 -4.41307485E-02 -2.66977363E-39 -2.76152492E-01 -4.41307485E-02 -2.66977363E-39 -2.76152492E-01 -4.41307485E-02 -2.66977363E-39 -2.76152492E-01 -4.41307485E-02 -2.66977363E-39 -2.76152492E-01 -4.41307485E-02 -2.66977363E-39 -2.76152492E-01 -4.41307485E-02 -2.66977363E-39 -2.76152492E-01 -4.41307485E-02 -2.66977363E-39 -2.76152492E-01 -1.49031457E-02 6.78412727E-40 4.00430267E+00 -1.49031457E-02 6.78412727E-40 4.00430267E+00 -1.49031457E-02 6.78412727E-40 4.00430267E+00 -1.49031457E-02 6.78412727E-40 4.00430267E+00 -1.49031457E-02 6.78412727E-40 4.00430267E+00 1.84182370E+00 1.99134986E-39 5.49326983E+00 1.84182370E+00 1.99134986E-39 5.49326983E+00 1.84182370E+00 1.99134986E-39 5.49326983E+00 1.84182370E+00 1.99134986E-39 5.49326983E+00 1.84182370E+00 1.99134986E-39 5.49326983E+00 Alpha Orbital Energies R N= 40 -1.80302236E+01 -9.24661827E+00 -3.26859623E+00 -1.78655269E+00 -1.78041245E+00 -1.77875751E+00 -8.13618625E-02 2.06228505E-01 5.23064053E-01 5.39886870E-01 6.09957016E-01 7.22933490E-01 7.35362252E-01 7.38962193E-01 7.39817240E-01 7.40214277E-01 7.40800009E-01 7.42182519E-01 7.43923929E-01 7.44366413E-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 1.00000000E+03 1.00000000E+03 Alpha MO coefficients R N= 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3.94586506E-02 2.31465175E-16 -5.26498512E-02 3.95710130E-01 -4.74870067E-16 -1.68657264E-01 -6.74505286E-02 7.09936357E-01 -7.65684223E-01 7.85361977E-01 -8.14592635E-17 -7.84826150E-02 -1.18239967E+00 2.12881851E-16 1.79448251E-01 2.15382593E-16 4.81954622E-16 -6.16163685E-16 -5.61919541E-18 -4.57974703E-05 7.49737834E-19 5.29007609E-17 -9.95929384E-04 -1.23450466E-16 -2.15328679E-17 3.36845582E-04 -8.75244164E-17 8.56678007E-17 1.97675594E-17 -4.56886579E-05 6.20623946E-17 -5.75804086E-01 -1.91896471E-16 -1.99829851E-17 -6.05300194E-04 -1.07176696E-16 1.00691729E+00 8.34143019E-18 -4.46968722E-16 9.93680235E-17 -1.68466230E-16 3.76299301E-04 -8.28854198E-17 -1.25794827E-16 6.20082643E-03 -1.29943573E-16 3.22321371E-17 -6.33138994E-16 1.00069343E-15 -9.92157462E-19 5.88937954E-03 7.54577658E-17 -2.48603200E-16 -1.43311840E-02 -3.37124059E-16 -1.46117632E-03 -1.21180850E-03 3.11672741E-02 -1.30826250E-03 1.83327381E-17 -3.51346607E-04 9.12559406E-03 -1.06435224E-16 2.77092475E-02 -2.69281748E-03 7.60835082E-17 4.06113122E-04 -3.66802795E-02 2.18306272E-03 -1.90343483E-16 -5.74566799E-01 5.06629801E-17 7.44496751E-02 -3.75567988E-03 3.36377257E-16 1.00482217E+00 -8.57093810E-17 1.81112683E-03 1.83159962E-02 -4.61183639E-02 3.47920714E-03 2.17109610E-16 1.40435789E-02 4.01160850E-03 -9.90573118E-17 1.86888719E-02 2.42861843E-05 8.82761014E-03 -1.62293561E-02 4.04792403E-03 5.25443893E-17 -6.80266881E-03 -2.41570716E-03 -1.59399510E-16 1.59374009E-02 -2.43960322E-17 -5.14601868E-18 1.70726447E-16 -2.98459305E-17 2.27299103E-03 -2.17741207E-17 2.81664107E-16 4.54860442E-02 2.91287233E-16 -6.47751848E-17 5.55415029E-02 -4.69100290E-17 -1.75921587E-16 -2.07659471E-17 -5.74263257E-01 2.61436332E-16 -2.46776505E-04 3.91980422E-16 8.27406170E-17 1.04840936E+00 -4.59552957E-16 -6.70767716E-04 3.14318124E-17 -1.10030879E-16 -8.09288603E-16 -2.12549776E-16 3.86427012E-02 -7.93021696E-17 -2.46496328E-16 -3.63733804E-01 -1.27223306E-16 1.73861075E-17 -5.79503127E-16 1.17101460E-15 3.88760973E-17 -3.87399519E-02 -2.64173440E-16 -4.13553382E-16 1.82367962E-01 5.60525781E-17 -9.92529049E-02 -2.01418684E-01 2.01936432E-01 1.55163130E-02 1.47349974E-17 -2.42046876E-03 -3.61837878E-02 -1.32701861E-16 2.05767961E-02 9.42153053E-02 -8.81391267E-18 3.23514137E-02 -2.95917638E-02 -5.67706104E-01 1.60915179E-16 -5.60837160E-04 2.80314840E-17 7.49979202E-02 1.04868678E+00 -3.09352234E-16 -1.12722372E-03 -4.91763922E-17 5.79444220E-03 5.69884947E-02 -4.38275825E-01 -2.86304004E-02 -1.66853573E-16 -3.80652367E-02 -4.44085068E-01 2.55326722E-16 -1.57032240E-01 -3.29704685E-03 -1.85042355E-01 5.99808428E-01 -1.84335057E-02 -6.57527355E-18 -1.83739462E-02 -7.00966110E-02 -8.73167774E-18 -8.79709849E-02 -2.33290520E-01 -4.78035469E-01 -2.72592662E-01 2.21631809E-02 5.66004892E-17 3.55708402E-04 -2.06265055E-01 -4.79435859E-16 -7.90663920E-01 4.60514693E-02 1.29509088E-16 1.19389174E-01 5.68313833E-01 -2.70006213E-02 3.22355484E-17 -3.73533406E-02 -1.46980958E-16 -1.20809522E+00 2.28242205E-02 -8.20603987E-17 6.70560578E-02 2.55543951E-16 -2.99796243E-02 -3.77349612E-01 1.44510948E+00 5.65750116E-02 -1.31679223E-16 -1.04222429E-01 2.19332319E-01 2.40878595E-16 -7.03234604E-01 5.25117479E-04 1.10667247E-01 -3.43945525E-01 -1.59467231E-04 1.86521199E-17 -3.12811802E-02 2.21710875E-02 -4.38576605E-17 3.15428837E-01 1.00754800E-01 1.39006508E-01 -5.93912380E-02 -2.15817635E-02 6.42063549E-18 6.20037371E-03 3.59646068E-02 -7.12640690E-17 4.16025068E-02 -1.12052990E-01 3.16907303E-17 -1.28126860E-01 -1.67506984E-02 -3.70400113E-02 1.56295289E-16 2.23775076E-03 7.68126946E-17 -5.91963956E-03 -1.30898134E-02 -2.76301908E-16 7.90813471E-04 -1.31048839E-16 6.79241180E-04 2.88652494E-01 1.88840497E+00 4.76300797E-01 4.16931525E-17 4.00160670E-01 7.14513561E-01 2.02486186E-17 7.59499598E-01 -5.56523416E-02 1.77008582E+00 -3.52877734E+00 -2.10225963E-01 1.69815369E-16 2.17342218E-02 1.31573362E+00 -1.85165380E-16 7.24955846E-01 Total SCF Density R N= 820 2.01339072E+00 1.87593689E-03 3.39585543E-01 -2.32680562E-02 4.72087190E-01 7.24272176E-01 -2.18289379E-04 -7.36134106E-03 -7.90971304E-03 1.99175807E+00 -1.25682106E-15 -2.17779560E-15 1.56061141E-15 -8.96808341E-19 1.99151941E+00 -3.65361177E-03 -1.25310755E-02 -6.65335072E-03 -5.55556327E-04 -6.09116055E-17 1.99486259E+00 -3.28483077E-03 1.42012824E-02 4.13846031E-02 2.23714031E-02 1.29541291E-16 2.73556838E-03 2.88572673E-01 -2.44112036E-16 8.35551565E-16 3.20747299E-15 -8.32671663E-18 2.37974686E-02 2.20852002E-16 8.17960920E-16 2.82102293E-01 3.05145083E-02 3.81983571E-02 1.80344740E-01 4.04941243E-03 -1.57081293E-16 -6.24699482E-03 -1.61577557E-02 1.22252566E-15 7.96527818E-01 6.26916604E-03 -1.61340310E-02 -1.08730613E-01 2.64986511E-02 5.67179213E-16 -5.96122564E-03 -9.15788703E-01 -3.47916801E-15 -1.16490729E-02 2.93744467E+00 1.87156312E-16 -1.04453585E-17 -5.00915777E-15 -2.09032657E-16 2.37985300E-02 -1.48728963E-16 1.23733698E-16 -9.03186859E-01 -1.71210572E-15 2.30577485E-15 2.89700583E+00 -7.35580124E-02 7.56189749E-03 -2.47154203E-01 -8.89812259E-03 -8.77707036E-16 5.23790752E-02 3.04130600E-02 -6.64392295E-16 -1.66820436E+00 7.18193636E-03 -1.50636909E-15 3.67850742E+00 1.03605784E-02 -5.50444444E-02 -2.82431314E-01 -4.94612322E-03 -8.83707258E-16 -1.82316759E-03 2.35714250E-02 -1.42289067E-15 -1.46171468E-01 -3.70444809E-02 -4.07403337E-16 3.23373586E-02 1.41884708E+00 4.93949971E-03 -3.02167412E-02 -5.25535698E-02 7.90240406E-04 -4.91146259E-16 -6.67958923E-03 -2.54799805E-02 1.02854567E-15 3.94553081E-02 -4.14717189E-03 2.60629794E-16 -3.22509956E-02 -3.24158045E-02 1.51700624E+00 6.51676040E-16 -8.46622054E-17 -3.69349206E-16 -1.47815721E-16 -4.48282190E-03 -2.20938942E-17 5.58278900E-16 5.78476631E-03 1.12792968E-15 -1.05253654E-15 -3.32799314E-02 -2.94808252E-15 -2.33221154E-15 1.28222763E-15 1.48327670E+00 2.54029880E-05 3.23822075E-03 1.19341588E-02 7.07532414E-04 -3.14329503E-17 1.01960831E-03 -4.97142779E-03 -6.49859546E-16 6.04065633E-04 3.71398610E-03 1.27058680E-15 2.57869824E-03 3.93576024E-03 8.00147621E-04 1.10961993E-15 1.53140735E+00 5.22546926E-16 3.33742655E-17 1.48214586E-17 8.87366466E-17 7.44361269E-04 1.28892665E-16 -5.16439463E-16 -5.50491924E-03 -5.70959090E-16 -3.37949363E-17 3.37747913E-03 1.44331004E-15 9.28487194E-16 -3.56593194E-16 1.22876325E-03 1.58510938E-16 1.53147662E+00 3.05506451E-03 -3.25364462E-03 -6.60769854E-02 -1.89756079E-03 -3.97462416E-17 -3.09722892E-03 8.06279278E-03 -3.13355734E-16 -7.62098577E-03 -1.60676637E-02 -3.82719170E-16 -6.83396089E-02 4.57807011E-01 -6.70664897E-03 -6.78275722E-16 1.83475935E-03 2.12107478E-16 1.50530919E-01 1.23831246E-03 -7.76967235E-03 -1.58299002E-02 1.02220822E-03 1.06869527E-15 -1.82787784E-03 -1.13886646E-02 3.42210784E-16 1.13208690E-02 1.01216010E-02 9.95630053E-17 -9.22299524E-03 -8.15370856E-03 4.95040037E-01 4.35335064E-16 1.14220381E-03 -6.39135960E-17 -1.47507546E-03 1.61730018E-01 -9.69546830E-16 -1.16751823E-16 -4.71947769E-16 1.65600194E-16 -4.56048968E-04 2.24081079E-17 -1.83201258E-16 -1.07487536E-03 -4.31809716E-16 9.65611513E-16 -1.36970770E-03 4.04356080E-16 1.78074968E-16 2.21201278E-16 4.90019068E-01 5.39887899E-17 9.26479441E-04 4.63231779E-17 8.72058038E-17 1.61917389E-01 3.26785633E-04 -7.61882050E-04 1.63159720E-03 5.84671764E-04 2.31475527E-17 3.45918743E-04 -1.65306833E-03 -1.95305935E-16 7.41648983E-04 1.07644571E-03 3.49414045E-16 -6.89654830E-04 5.09102762E-04 5.09830337E-04 3.19660091E-16 5.05829405E-01 6.44937211E-17 2.82888807E-04 4.46318824E-04 1.26262047E-18 1.67090724E-01 -8.62983142E-16 4.32983186E-17 2.70955359E-16 -8.78432538E-19 5.33237741E-04 -1.31015865E-16 -6.10830368E-17 -1.76652819E-03 2.60192571E-16 -4.85960801E-16 9.54951156E-04 -2.65740050E-16 -4.15173358E-16 5.07255127E-16 4.17773819E-04 -7.65650068E-16 5.05894417E-01 -1.37744317E-16 1.73580882E-16 3.08257750E-04 -2.48092667E-16 1.67114790E-01 1.93918665E-03 4.53685122E-04 3.02100795E-02 -1.92682848E-03 -4.16006145E-16 1.42655894E-02 6.77499816E-03 2.27182725E-16 -4.82013636E-02 -1.91024215E-02 -2.69289528E-16 5.20358309E-02 -6.33944150E-04 -1.02668761E-02 -7.84781538E-16 5.87179717E-04 -3.57022687E-16 -5.02392015E-03 -3.98952146E-03 1.21949246E-15 2.75688477E-04 7.43549315E-16 2.09676653E+00 -4.98089437E-03 2.44150703E-02 -3.31420777E-02 3.54841900E-03 8.64610730E-16 -3.54259155E-02 -8.56325814E-03 -5.53492653E-16 9.85834747E-02 3.16467117E-02 1.36550848E-15 -8.52182372E-02 -1.48309651E-02 1.11865809E-02 2.19224912E-16 1.37662753E-04 -2.12383079E-16 7.39943100E-03 5.61733657E-03 -5.79931958E-17 -2.33982942E-04 -8.59397015E-17 -2.02055212E-01 4.97066400E-01 1.65510575E-02 -1.61395506E-01 -2.72434496E-01 1.32806389E-02 1.99472588E-15 -4.46574201E-02 -3.41982847E-02 -1.03398939E-15 3.43360723E-01 3.14293718E-02 1.26285776E-15 -5.50532464E-01 6.81111646E-02 1.15932070E-01 1.73005371E-15 -1.39679132E-02 -4.29435207E-16 4.00272708E-02 3.49186385E-02 7.32858247E-17 -3.75002889E-03 1.28814520E-17 -2.55189222E-01 5.03436375E-01 8.89244232E-01 -1.51070373E-02 1.47841704E-01 1.76933696E-01 -1.00280285E-02 9.53177151E-16 2.12882905E-02 3.31783001E-02 8.15122397E-17 -1.61464549E-01 -8.81444262E-03 1.19778017E-15 1.63189193E-01 1.20584105E-01 1.50734936E-02 -7.41201718E-16 -4.81204940E-03 -8.33113221E-17 3.21033038E-02 1.20768840E-02 2.25998169E-16 -2.14854563E-03 -2.16236750E-16 6.08775110E-02 -9.13518103E-02 -4.74982001E-01 5.73260880E-01 -3.80941195E-16 1.81717621E-15 1.58168158E-15 -5.13688733E-16 -1.83887008E-03 4.94464571E-16 -4.84957434E-16 -1.70409508E-02 -3.77684702E-15 2.02032709E-15 5.06396065E-02 7.47311375E-15 1.60642300E-15 -3.71441610E-15 1.20325225E-01 -6.95986577E-16 -5.32245068E-03 3.46158653E-16 -1.15012113E-15 3.95023057E-02 -2.69848105E-16 -1.09715977E-03 9.55965883E-17 -2.15484574E-16 -2.81331850E-15 2.26163367E-15 2.24327246E-01 1.54477043E-02 -2.25649677E-01 -2.53055654E-01 3.57030916E-03 1.58404977E-15 2.22856409E-02 -2.62338248E-04 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-2.85843568E-03 3.49336179E-03 -5.29797746E-16 -2.45159864E-04 -3.34754430E-16 7.04136269E-03 -4.81836314E-03 1.73938181E-02 -5.46234087E-02 1.06822263E-16 -3.98573586E-02 -6.57783841E-03 1.61556340E-16 -5.34406944E-03 2.11631895E+00 -7.64627978E-04 -1.69011767E-02 1.28020148E-02 -7.89124240E-04 2.08369292E-15 5.48814989E-03 1.31400749E-02 7.84159608E-17 2.81624616E-02 -5.33106542E-02 8.36768486E-17 -8.42943359E-02 7.13963583E-03 -1.12906538E-02 -9.18359596E-17 -2.52374680E-03 -2.46225957E-16 5.21328314E-03 -5.90495861E-03 2.47574039E-16 -2.23777930E-04 4.56109696E-16 -1.17758774E-02 4.56525383E-03 -3.74827710E-02 1.26586814E-01 -2.91969106E-16 8.78401026E-02 2.26095725E-02 -3.99118334E-18 1.85837581E-02 -2.50106354E-01 5.72856526E-01 1.69554850E-03 -4.31918304E-02 -1.85614540E-02 -8.33677116E-04 5.37163818E-16 6.77307733E-03 3.94195037E-03 -6.13256427E-16 -6.80196985E-03 -2.68251535E-02 1.56395983E-15 -3.28610677E-02 4.74788797E-02 -9.91034625E-02 -2.99589453E-16 7.65954408E-03 -2.60363720E-16 1.35313104E-02 -3.53020264E-02 2.20117650E-16 3.27483175E-03 3.64428031E-16 4.06393096E-02 -1.19987466E-01 -1.20595453E-01 9.25770314E-02 -2.25971100E-16 6.17310762E-02 3.12149846E-02 2.09776104E-16 5.83134526E-03 -2.49768538E-01 5.23432084E-01 5.23693874E-01 1.18665195E-03 -1.08211785E-01 -1.46236967E-01 3.71054865E-03 -6.71521304E-16 -2.29777942E-02 -1.05305151E-02 -6.19177742E-16 1.01169777E-01 -3.29648019E-02 6.96263268E-17 -8.63053077E-02 -8.71426227E-02 2.12443820E-03 7.10791591E-16 -1.83671879E-03 -2.21164416E-17 -3.69688742E-02 -3.45232165E-03 -1.65841100E-16 9.70962842E-04 2.39040722E-16 4.79627352E-02 -1.30293216E-01 2.37777897E-01 -2.84963315E-01 -1.90313590E-15 -3.63145600E-01 -1.68204619E-02 -1.60185671E-16 6.85745360E-02 -2.24505612E-02 4.13032194E-02 1.41705000E-01 8.95941833E-01 2.59720109E-17 -1.32885312E-15 -1.13622954E-15 -5.76379333E-16 -6.02902179E-03 -3.84630532E-16 -2.94688411E-17 3.68416777E-02 1.72253236E-15 -1.34791618E-15 -1.22654052E-01 -4.08432620E-15 -5.12946148E-16 2.54315406E-15 -1.07056903E-01 1.37651726E-15 -1.36147912E-03 -2.46300315E-16 8.54350220E-16 -3.65948658E-02 4.33736139E-16 8.23272143E-04 -2.00320503E-17 -3.82807421E-16 9.89299101E-16 -5.16861339E-16 3.97198143E-01 8.28178700E-16 8.86362612E-17 1.03983416E-01 1.33266750E-15 -4.52982040E-17 2.32299372E-16 -7.90925734E-17 7.43204830E-16 7.93279693E-01 6.03711714E-03 1.39180631E-01 2.47855013E-01 3.57795935E-03 -7.41936432E-16 3.81499225E-03 -3.79090163E-02 -2.21166936E-16 6.73633543E-02 4.31964093E-02 1.82088445E-15 -2.15876265E-02 1.06162828E-01 5.61055777E-02 6.07474204E-17 1.07335857E-03 -4.72987421E-16 5.20358921E-02 1.07725561E-02 -6.75475267E-19 -1.17433275E-03 1.61679188E-16 6.82910289E-02 -1.64926437E-01 -1.12577323E-02 -3.60670250E-01 1.96813311E-16 -4.92709448E-02 7.00317913E-02 -3.86778074E-16 1.40384099E-01 -1.35493205E-02 2.34532847E-02 7.10118135E-02 -7.28840565E-02 -5.05885951E-16 8.45549426E-01 7.17611463E-03 -9.33197247E-02 -1.04189705E-01 3.01186851E-03 1.15573111E-15 -1.80012415E-02 1.95317262E-02 4.53434436E-16 1.87870445E-01 -1.03169568E-01 -1.93457388E-15 -3.50606268E-01 -7.68943519E-02 1.14095320E-02 7.95581383E-16 8.57819848E-04 -2.18669030E-16 -2.31314299E-02 1.37894476E-03 -7.00699178E-17 1.44149376E-03 1.66429743E-16 -7.22947372E-03 4.83293389E-03 2.14887158E-01 -1.43138384E-01 -1.89047723E-15 -1.14101641E-01 -4.02260454E-02 2.91354272E-17 1.15458746E-01 -3.71199473E-02 8.63585720E-02 1.07297533E-01 4.06642374E-01 9.22005644E-16 -9.61236801E-02 2.34669872E-01 -6.25414069E-17 1.83870007E-17 3.34120337E-16 8.18948498E-16 -2.33934877E-03 5.64005601E-16 -1.75013468E-15 2.79483472E-02 1.98937682E-15 4.61773386E-15 -9.14251242E-02 -3.34128803E-15 -1.10965918E-15 2.82567593E-15 -1.01401344E-01 1.07963666E-15 6.25196834E-03 -3.06950457E-16 9.48120608E-16 -3.42123727E-02 3.45252988E-16 2.70105329E-03 4.52472219E-18 9.94802443E-16 2.23873101E-15 -1.30492012E-15 1.93429760E-01 -5.50333164E-16 -3.26185347E-16 4.87989090E-02 1.29786890E-15 -1.27921513E-17 -1.49103048E-16 -5.81137905E-16 8.66925560E-16 4.00122964E-01 6.25327056E-16 6.48708827E-16 2.03718235E-01 8.57750304E-04 1.00087770E-01 1.53569570E-01 2.96122249E-03 7.78650681E-16 1.25351657E-02 -9.81491274E-03 -1.65782552E-16 -2.86912210E-03 5.78117250E-03 1.34643896E-15 5.22418257E-02 1.00135729E-01 4.04020157E-02 -1.39620224E-16 -9.64020724E-03 -2.74119632E-16 4.13984572E-02 1.02433062E-02 5.12083522E-17 -4.14033599E-03 7.19220096E-17 2.36760326E-02 -5.47650806E-02 -3.98887139E-02 -1.02690176E-01 5.01974959E-16 -1.86223614E-02 5.39532832E-02 -2.26978331E-16 3.35752129E-02 -3.06998553E-02 6.95488925E-02 7.43353785E-02 -1.05381958E-01 -5.19435410E-16 3.94368501E-01 -7.80318966E-02 1.04048576E-16 2.02769751E-01 Cartesian Gradient R N= 9 -1.35767695E-04 -3.13046980E-16 1.77394606E-06 8.81320812E-05 6.76804048E-16 2.50426721E-05 4.76356137E-05 -1.57148232E-12 -2.68166182E-05 Dipole Moment R N= 3 -2.69725086E-02 6.03017271E-15 2.31751470E+00 QEq coupling tensors R N= 18 3.56472366E-01 6.19585109E-15 1.80166772E-01 -3.01429503E-02 -1.89146257E-14 -5.36639138E-01 5.25008796E-01 7.08614207E-15 -6.13367694E-01 9.32465955E-02 -2.78094898E-15 8.83588981E-02 4.33741772E-01 -6.84379856E-16 -4.40683736E-01 -7.13323903E-01 1.07905345E-16 6.94196349E-03 Mulliken Charges R N= 3 -6.57853476E+00 1.67172732E-02 -4.38182512E-01 NPA Charges R N= 3 -6.26084525E+00 2.72184237E-02 -7.66373175E-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 -3.06795807E+02 0.00000000E+00 -3.06796941E+02 0.00000000E+00 -3.06797029E+02 0.00000000E+00 -3.06797064E+02 0.00000000E+00 -3.06797067E+02 0.00000000E+00 -3.06797068E+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 -2.05662029E-02 0.00000000E+00 -1.02237275E-01 -4.99542729E-03 0.00000000E+00 3.90862623E+00 1.80835143E+00 0.00000000E+00 5.41503105E+00 -3.96297782E-02 0.00000000E+00 -2.21542338E-01 -1.26625148E-02 0.00000000E+00 3.96458319E+00 1.83508210E+00 0.00000000E+00 5.47837915E+00 -4.32770034E-02 0.00000000E+00 -2.53803816E-01 -1.41631574E-02 0.00000000E+00 3.98483504E+00 1.84022996E+00 0.00000000E+00 5.49038879E+00 -4.52441793E-02 0.00000000E+00 -2.77627890E-01 -1.47275747E-02 0.00000000E+00 4.00248119E+00 1.84276156E+00 0.00000000E+00 5.49656671E+00 -4.46747046E-02 0.00000000E+00 -2.77879721E-01 -1.46365807E-02 0.00000000E+00 4.00458062E+00 1.84210109E+00 0.00000000E+00 5.49471912E+00 -4.41307485E-02 -2.66977363E-39 -2.76152492E-01 -1.49031457E-02 6.78412727E-40 4.00430267E+00 1.84182370E+00 1.99134986E-39 5.49326983E+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 -2.16068990E-04 6.32774965E-16 9.62947469E-03 1.05504332E-02 -9.94229698E-16 -1.27441799E-03 -1.03343642E-02 -1.04257316E-12 -8.35505670E-03 -2.85559942E-04 -1.26674826E-16 2.37986828E-03 -2.74722347E-03 9.79164635E-17 -5.18139986E-03 3.03278341E-03 -1.21662109E-12 2.80153158E-03 -2.26729797E-04 3.72721612E-17 9.50126026E-04 -3.03667168E-03 1.04002993E-12 -3.75700617E-03 3.26340148E-03 -1.57231788E-12 2.80688015E-03 -1.62424986E-04 5.88329108E-16 -5.80120865E-06 -1.40417272E-03 -5.60803489E-16 -1.24840113E-03 1.56659770E-03 -1.61855022E-12 1.25420234E-03 -1.45894683E-04 -2.22726766E-16 -4.55390046E-05 -1.99723987E-04 1.18444662E-12 -1.88704036E-04 3.45618670E-04 -1.68214898E-12 2.34243040E-04 -1.35767695E-04 -3.13046980E-16 1.77394606E-06 8.81320812E-05 6.76804048E-16 2.50426721E-05 4.76356137E-05 -1.57148232E-12 -2.68166182E-05 Optimization Number of geometries I N= 1 7