Cu1CONBOm4 FOpt UB3LYP LANL2DZ Number of atoms I 3 Charge I -4 Multiplicity I 2 Number of electrons I 37 Number of alpha electrons I 19 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 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 2.284183855931638E+00 SCF Energy R -3.086495379218528E+02 Total Energy R -3.086495379218528E+02 S**2 R 8.261074999281135E-01 S**2 after annihilation R 7.513637730548322E-01 RMS Force R 2.967446445895847E-05 RMS Density R 6.949083937814726E-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 -9.96590251E-02 3.22335873E-34 -3.00233778E-02 1.82362242E-01 -4.65778603E-35 3.75316794E+00 1.70008659E+00 -2.75758013E-34 5.49827545E+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 -4 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 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 -9.96590251E-02 3.22335873E-34 -3.00233778E-02 -9.96590251E-02 3.22335873E-34 -3.00233778E-02 -9.96590251E-02 3.22335873E-34 -3.00233778E-02 -9.96590251E-02 3.22335873E-34 -3.00233778E-02 -9.96590251E-02 3.22335873E-34 -3.00233778E-02 -9.96590251E-02 3.22335873E-34 -3.00233778E-02 -9.96590251E-02 3.22335873E-34 -3.00233778E-02 -9.96590251E-02 3.22335873E-34 -3.00233778E-02 1.82362242E-01 -4.65778603E-35 3.75316794E+00 1.82362242E-01 -4.65778603E-35 3.75316794E+00 1.82362242E-01 -4.65778603E-35 3.75316794E+00 1.82362242E-01 -4.65778603E-35 3.75316794E+00 1.82362242E-01 -4.65778603E-35 3.75316794E+00 1.70008659E+00 -2.75758013E-34 5.49827545E+00 1.70008659E+00 -2.75758013E-34 5.49827545E+00 1.70008659E+00 -2.75758013E-34 5.49827545E+00 1.70008659E+00 -2.75758013E-34 5.49827545E+00 1.70008659E+00 -2.75758013E-34 5.49827545E+00 Alpha Orbital Energies R N= 40 -1.84382927E+01 -9.67192168E+00 -3.72132430E+00 -2.24975051E+00 -2.24504463E+00 -2.24472114E+00 -4.42992123E-01 -2.01669814E-01 -3.94527325E-03 7.99627833E-02 1.17124669E-01 2.83750323E-01 2.83792384E-01 2.86929404E-01 3.01936569E-01 3.21172345E-01 3.84317796E-01 3.88497360E-01 4.02357523E-01 4.62185239E-01 5.07338300E-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 Beta Orbital Energies R N= 40 -1.84397612E+01 -9.67410430E+00 -3.72109257E+00 -2.24915556E+00 -2.24470540E+00 -2.24457593E+00 -5.64919080E-01 -2.05297796E-01 7.32451984E-02 2.02003517E-01 2.06781957E-01 2.83700525E-01 2.83728000E-01 2.85671061E-01 2.85823709E-01 3.08641019E-01 3.28893252E-01 4.02514754E-01 4.00159689E-01 4.43389831E-01 4.63615301E-01 5.13230580E-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= 1600 -2.00059389E-03 -1.99726466E-03 -5.88373716E-04 1.10609531E-04 -1.72995375E-16 -6.27749645E-04 6.18910374E-04 1.41581446E-16 -7.43719984E-04 1.67373686E-03 3.63695487E-16 1.83842691E-03 -2.85719629E-04 7.31766177E-04 3.16333722E-16 6.11600273E-05 1.01457003E-17 -1.01144053E-04 2.59043445E-04 7.88534046E-17 2.16505008E-05 1.34212272E-17 2.62390740E-03 -2.09691934E-03 -7.27380235E-03 -6.17634769E-03 -5.14725722E-17 -7.23114244E-03 -7.33991942E-03 -8.36123435E-17 -9.16647998E-03 1.01956040E+00 -5.23621210E-02 -5.04673255E-02 -1.40628399E-03 3.66355612E-15 -1.55369514E-03 -2.99730105E-03 2.40362474E-15 -3.07319069E-03 3.13135946E-04 -4.79053962E-03 -4.41119437E-03 -2.00113527E-05 1.81412130E-16 1.16111068E-03 -5.72229672E-04 -7.99898476E-16 -3.99796669E-03 -1.90922992E-03 -7.76667673E-16 -6.78048559E-03 -2.67711333E-03 -6.75968920E-04 -1.21309223E-16 -1.26129936E-05 5.35428563E-17 -9.47691602E-04 -2.39291352E-04 -1.86859378E-16 -4.46496902E-06 6.49273353E-17 1.01467893E+00 -3.24049165E-02 -2.80562915E-02 5.04605586E-03 -1.09389889E-15 5.73687219E-03 4.95301898E-03 4.66275100E-15 1.24789288E-03 4.44271971E-03 -7.56809959E-03 -1.28365684E-02 1.71103913E-02 -2.23931996E-16 1.95522394E-02 1.26645990E-02 -1.05508223E-15 1.56252106E-02 1.00953593E+00 -7.21147871E-04 -1.46761441E-02 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3.74260742E-02 1.80910852E-01 -3.36763891E-13 -3.61588455E-01 2.20102558E-01 3.17291015E-01 4.20919059E-02 -3.33654739E-03 2.29512467E-15 2.12939102E-02 -1.88928458E-01 -7.70273354E-15 1.75640663E-01 7.33765998E-03 -4.50049580E-15 -1.30840422E-02 7.24861864E-03 -5.69506816E-02 3.08472616E-15 -1.99890797E-03 -1.74109323E-16 2.56599335E-03 -2.01604026E-02 4.99260211E-16 -7.07608554E-04 1.17509820E-16 -7.09657108E-03 1.25080388E-01 1.00193788E+00 2.45553530E-01 -6.75015861E-14 2.47905871E-01 8.29733538E-01 -2.74607875E-14 9.21007847E-01 -8.58708555E-02 1.75207936E+00 -3.13327779E+00 4.00262737E-01 5.39667908E-13 2.18340751E-01 -7.87303837E-02 2.70025158E-13 2.62713938E-01 Total SCF Density R N= 820 2.00900042E+00 2.13677555E-02 2.95387006E-01 8.67441882E-03 3.44910042E-01 5.00282395E-01 -1.34320408E-03 -9.52756097E-03 -7.61634058E-03 1.99168755E+00 7.73982243E-13 -2.41117543E-12 -9.21471272E-12 9.47835633E-14 1.99184622E+00 -4.34299241E-03 -2.68844316E-02 5.87629298E-03 -1.59137640E-04 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-1.65310926E-02 -2.18430357E-12 -2.64537945E-03 5.21127325E-02 1.69816704E-12 2.27878018E-02 -5.53338984E-03 2.76230383E-03 -4.48015678E-13 2.23034689E-04 3.13121228E-14 -2.30113680E-03 3.06511638E-04 -1.25320275E-13 4.77101902E-05 -1.36968420E-14 -3.23012303E-03 6.85155828E-03 1.76225947E-02 -1.83040537E-02 9.28667109E-13 8.83452354E-03 -1.35576481E-02 1.01040578E-12 5.95470279E-03 1.60340475E-03 -4.44916137E-03 -7.09489191E-03 1.60563895E-02 -8.02237781E-13 -8.16176950E-03 1.22908907E-03 2.94810761E-02 3.61800159E-02 -1.43063758E-03 -3.95242493E-13 1.35584061E-03 1.94903978E-02 4.10539366E-12 9.22116354E-03 -7.00913095E-02 -4.68611109E-12 -4.13331398E-02 6.81871824E-03 -5.82268496E-03 4.41488128E-13 -7.37345874E-04 1.95000481E-14 3.60598094E-03 -1.32176415E-03 1.23953717E-13 -1.09654575E-04 1.20765764E-14 4.94543041E-03 -9.76170156E-03 -2.59664954E-02 2.75689633E-02 -7.43851953E-13 -1.24291677E-02 1.90971535E-02 -1.20979840E-12 -1.11714027E-03 -1.83304468E-03 5.11620317E-03 7.07046303E-03 -1.69394399E-02 9.85774352E-13 8.29108307E-03 -9.04398084E-03 -6.31524986E-14 -3.12648067E-13 2.98689955E-12 5.74073903E-14 -1.10074577E-03 1.71201304E-13 5.35084106E-13 -1.66039031E-03 1.17622748E-12 -2.56485706E-12 2.55206607E-02 -6.67244594E-14 8.03222958E-13 4.36429732E-13 -1.76121100E-03 1.87735233E-13 -1.69879156E-04 3.75545926E-13 1.62613688E-13 -1.96322554E-04 -8.89559417E-14 -1.24246378E-05 1.94532326E-13 -2.59347292E-13 -1.80436311E-12 -6.92852764E-13 1.23434763E-02 1.09243118E-12 -2.44530130E-13 7.81103817E-03 2.18926748E-12 -9.31440594E-15 1.10341453E-13 -5.15047904E-13 7.75751172E-13 -8.18508717E-03 -5.99943732E-13 7.10706760E-13 -5.94253020E-03 -6.96384806E-04 -1.75888055E-02 -1.51704358E-02 1.22566588E-03 1.59469260E-13 -3.65572457E-04 -9.91758524E-03 -1.68838741E-12 -1.98235717E-03 2.63257539E-02 1.16994234E-12 1.65193308E-02 -3.35346576E-03 3.14488691E-03 -4.54867290E-13 2.28311382E-04 5.80630467E-14 -1.47379871E-03 5.29741968E-04 -1.55724440E-13 3.85674398E-05 -3.43894558E-14 -2.40402219E-03 4.99577167E-03 1.37683390E-02 -1.83410233E-02 9.38653030E-13 9.53467222E-03 -1.10593431E-02 1.10143711E-12 6.03641697E-03 6.61025945E-04 -2.00625176E-03 -3.91503709E-03 1.18730042E-02 -1.11385150E-12 -5.02509174E-03 7.40458709E-03 -8.23118494E-13 -4.31760818E-03 Cartesian Gradient R N= 9 -5.29894055E-05 -2.30522022E-12 -2.47402715E-05 6.37701339E-05 2.20306776E-12 9.51427928E-06 -1.07807284E-05 -6.99325367E-13 1.52259923E-05 Dipole Moment R N= 3 1.25063599E-01 -8.91697431E-10 6.44556278E-01 Anisotropic Hyperfine tensors R N= 18 -1.47997904E-02 -4.72823581E-13 8.50730911E-03 -3.69092633E-02 5.59446058E-13 6.29248125E-03 -8.99754276E-02 2.01782901E-12 3.18924651E-02 8.63230415E-02 -4.57539929E-12 5.80829625E-02 -1.06473761E-01 8.04709667E-12 3.07730183E-02 1.38676457E-01 -7.56036461E-12 7.57007430E-02 Isotropic Hyperfine splittings R N= 3 -1.92492235E-06 -2.72615684E-02 2.56286673E-03 QEq coupling tensors R N= 18 1.94203535E-01 -2.41936526E-12 1.38946318E-01 -1.50956763E-01 -2.48751479E-12 -3.33149852E-01 1.58744673E-01 -1.65178066E-11 -3.62989957E-01 2.75530391E-01 -5.85132121E-12 2.04245284E-01 5.27592786E-02 4.45708448E-12 5.62826165E-02 -4.28787071E-01 3.01702446E-11 -1.09041895E-01 Mulliken Charges R N= 3 -3.76211906E+00 6.94520511E-02 -3.07332988E-01 NPA Charges R N= 3 -3.56200281E+00 1.78145044E-01 -6.16142231E-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= 12 6.01347002-154 6.01347002-154 -3.08648606E+02 0.00000000E+00 -3.08649398E+02 0.00000000E+00 -3.08649525E+02 0.00000000E+00 -3.08649534E+02 0.00000000E+00 -3.08649538E+02 0.00000000E+00 Opt point 1 Geometries R N= 54 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 -2.62540264E-02 0.00000000E+00 -2.14159225E-02 4.17650595E-02 0.00000000E+00 3.84950691E+00 1.76727877E+00 0.00000000E+00 5.39332903E+00 -7.75262891E-02 0.00000000E+00 -4.52094466E-02 1.32707656E-01 0.00000000E+00 3.79496996E+00 1.72760844E+00 0.00000000E+00 5.47165950E+00 -1.01054353E-01 3.23632468E-34 -4.31377408E-02 1.80611854E-01 -4.73025826E-35 3.76163861E+00 1.70323230E+00 -2.76329886E-34 5.50291914E+00 -1.01518649E-01 3.23041437E-34 -3.66638212E-02 1.83820660E-01 -4.69019287E-35 3.75594555E+00 1.70048779E+00 -2.76139509E-34 5.50213828E+00 -9.96590251E-02 3.22335873E-34 -3.00233778E-02 1.82362242E-01 -4.65778603E-35 3.75316794E+00 1.70008659E+00 -2.75758013E-34 5.49827545E+00 Opt point 1 Gradient at each geome R N= 54 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 2.55737000E-03 -1.71245342E-13 -1.11848532E-03 -5.77027952E-03 1.04837235E-12 4.10796117E-03 3.21290952E-03 -1.17350205E-12 -2.98947585E-03 6.15784463E-04 -1.95564108E-12 -1.88613554E-03 -1.79774145E-03 1.22218692E-12 2.47668938E-03 1.18195699E-03 9.22169214E-13 -5.90553840E-04 -1.91703304E-04 2.24309733E-12 -1.22354301E-03 1.55714272E-04 -1.11818085E-13 1.03388189E-03 3.59890313E-05 -1.29661232E-12 1.89661120E-04 -1.63215842E-04 -2.05971813E-12 -6.17789084E-04 2.05015737E-04 2.37394286E-12 4.76259479E-04 -4.17998951E-05 -7.14220730E-13 1.41529605E-04 -5.29894055E-05 -2.30522022E-12 -2.47402715E-05 6.37701339E-05 2.20306776E-12 9.51427928E-06 -1.07807284E-05 -6.99325367E-13 1.52259923E-05 Optimization Number of geometries I N= 1 6