CuCO4UFF FOpt UFF ZDO Number of atoms I 12 Charge I 0 Multiplicity I 1 Number of electrons I 20 Number of alpha electrons I 10 Number of beta electrons I 10 Number of basis functions I 0 Number of independant functions I 0 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 38 21 0 0 0 100 2 8 1 Num ILSW I 100 ILSW I N= 100 0 0 0 0 0 0 0 0 0 0 0 1000000 0 0 -1 0 0 0 0 1000000 0 -1 1 0 1 0 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 1000000 1000000 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 12 Highest angular momentum I 0 Largest degree of contraction I 1 Number of primitive shells I 12 Pure/Cartesian d shells I 0 Pure/Cartesian f shells I 0 Virial Ratio R 0.000000000000000E+00 SCF Energy R -3.781921036107860E-04 Total Energy R -3.781921036107860E-04 RMS Force R 4.257193292382928E-05 Atomic numbers I N= 12 29 6 8 29 6 8 29 6 8 29 6 8 Nuclear charges R N= 12 1.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 Current cartesian coordinates R N= 36 -2.37468377E+00 8.83436586E+00 -6.25302028E+00 -6.18142726E-01 6.18673298E+00 -4.20223624E+00 4.31070234E-01 4.60439000E+00 -2.97516345E+00 6.28563827E+00 1.31901344E+01 -9.21297763E+00 8.19878293E+00 1.06303600E+01 -7.19060116E+00 9.34269464E+00 9.10124361E+00 -5.98081864E+00 1.26336194E+00 -6.50943641E+00 4.37210075E+00 2.99461782E+00 -9.16733480E+00 6.43094543E+00 4.02894743E+00 -1.07557461E+01 7.66279550E+00 7.35759146E+00 4.31076898E+00 -3.05565942E+00 9.33710254E+00 1.78774423E+00 -1.05116741E+00 1.05192747E+01 2.79602590E-01 1.48375224E-01 Atom Types C N= 12 UFF-CU3+1 UFF-C_1 UFF-O_2 UFF-CU3+1 UFF-C_1 UFF-O_2 UFF-CU3+1 UFF-C_1 UFF-O_2 UFF-CU3+1 UFF-C_1 UFF-O_2 Int Atom Types I N= 12 10291003 10061001 10081002 10291003 10061001 10081002 10291003 10061001 10081002 10291003 10061001 10081002 Force Field I 1 MM charges 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 Integer atomic weights I N= 12 63 12 16 63 12 16 63 12 16 63 12 16 Real atomic weights R N= 12 6.29295992E+01 1.20000000E+01 1.59949146E+01 6.29295992E+01 1.20000000E+01 1.59949146E+01 6.29295992E+01 1.20000000E+01 1.59949146E+01 6.29295992E+01 1.20000000E+01 1.59949146E+01 Atom residue info I N= 12 0 0 0 0 0 0 0 0 0 0 0 0 Atom fragment info I N= 12 0 0 0 0 0 0 0 0 0 0 0 0 Atom residue num I N= 12 0 0 0 0 0 0 0 0 0 0 0 0 Nuclear spins I N= 12 3 0 0 3 0 0 3 0 0 3 0 0 Nuclear ZEff R N= 12 -1.76900000E+01 -3.90000000E+00 -6.00000000E+00 -1.76900000E+01 -3.90000000E+00 -6.00000000E+00 -1.76900000E+01 -3.90000000E+00 -6.00000000E+00 -1.76900000E+01 -3.90000000E+00 -6.00000000E+00 Nuclear QMom R N= 12 -2.20000000E+01 0.00000000E+00 0.00000000E+00 -2.20000000E+01 0.00000000E+00 0.00000000E+00 -2.20000000E+01 0.00000000E+00 0.00000000E+00 -2.20000000E+01 0.00000000E+00 0.00000000E+00 Nuclear GFac R N= 12 2.22330000E+00 0.00000000E+00 0.00000000E+00 2.22330000E+00 0.00000000E+00 0.00000000E+00 2.22330000E+00 0.00000000E+00 0.00000000E+00 2.22330000E+00 0.00000000E+00 0.00000000E+00 MicOpt I N= 12 0 0 0 0 0 0 0 0 0 0 0 0 Constraint Structure R N= 36 5.54389494E+00 6.76222996E+00 -6.27623439E-02 2.30600255E+00 5.20923580E+00 8.37875344E-01 8.19248802E-01 3.74698560E+00 3.17264029E-02 1.14335657E+01 -1.57878460E+00 -1.38829441E-01 8.19567336E+00 -3.13177877E+00 7.61808247E-01 6.70891961E+00 -4.59402896E+00 -4.43406946E-02 -1.27703651E+01 1.60251543E+00 -2.00522539E-01 -1.60082575E+01 4.95212687E-02 7.00115149E-01 -1.74950112E+01 -1.41272893E+00 -1.06033792E-01 1.11611589E+00 -3.67527058E+00 -1.70884383E-01 -2.12177650E+00 -5.22826474E+00 7.29753305E-01 -3.60853025E+00 -6.69051494E+00 -7.63956359E-02 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Layers I N= 12 1 1 1 1 1 1 1 1 1 1 1 1 Atom Modifiers I N= 12 0 0 0 0 0 0 0 0 0 0 0 0 Atom Modified Types C N= 12 Int Atom Modified Types I N= 12 0 0 0 0 0 0 0 0 0 0 0 0 Link Atoms I N= 12 0 0 0 0 0 0 0 0 0 0 0 0 Atom Modified MM Charges 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 Link Distances R N= 48 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 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 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 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= 12 1 2 1 1 2 1 1 2 1 1 2 1 IBond I N= 24 2 0 1 3 2 0 5 0 4 6 5 0 8 0 7 9 8 0 11 0 10 12 11 0 RBond R N= 24 1.00000000E+00 0.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 0.00000000E+00 Shell types I N= 12 0 0 0 0 0 0 0 0 0 0 0 0 Number of primitives per shell I N= 12 1 1 1 1 1 1 1 1 1 1 1 1 Shell to atom map I N= 12 1 2 3 4 5 6 7 8 9 10 11 12 Primitive exponents R N= 12 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 Contraction coefficients R N= 12 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 Coordinates of each shell R N= 36 -2.37468377E+00 8.83436586E+00 -6.25302028E+00 -6.18142726E-01 6.18673298E+00 -4.20223624E+00 4.31070234E-01 4.60439000E+00 -2.97516345E+00 6.28563827E+00 1.31901344E+01 -9.21297763E+00 8.19878293E+00 1.06303600E+01 -7.19060116E+00 9.34269464E+00 9.10124361E+00 -5.98081864E+00 1.26336194E+00 -6.50943641E+00 4.37210075E+00 2.99461782E+00 -9.16733480E+00 6.43094543E+00 4.02894743E+00 -1.07557461E+01 7.66279550E+00 7.35759146E+00 4.31076898E+00 -3.05565942E+00 9.33710254E+00 1.78774423E+00 -1.05116741E+00 1.05192747E+01 2.79602590E-01 1.48375224E-01 Cartesian Gradient R N= 36 -6.03162544E-06 2.31181194E-05 2.45018191E-05 -1.70315588E-05 -9.94884149E-06 -6.39862093E-05 9.06308121E-06 8.83660082E-05 4.10994941E-05 4.10617279E-05 1.21080625E-05 2.58967786E-05 -3.11493192E-05 -4.98905695E-05 -7.00777045E-05 3.18697937E-06 2.33045971E-05 4.01661937E-05 -1.59491130E-05 7.91619431E-06 2.49968335E-05 -1.12915661E-05 -4.43335299E-05 -6.49584827E-05 1.95312150E-05 3.91669914E-05 3.99001407E-05 7.74179850E-05 -5.93790210E-06 2.59694359E-05 1.46285392E-05 -7.82434447E-05 -6.60681731E-05 -8.34363453E-05 -5.62568508E-06 4.25598741E-05 Dipole Moment R N= 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 MMPar NCPar I N= 6 0 25 12 2 4 1 MMPar IPrt I N= 18 1 1 6 6 6 3 6 3 0 0 0 0 0 0 0 0 0 0 MMPar ICnvrt I N= 6 0 0 0 0 0 0 MMPar ICntr I N= 4 0 0 0 0 MMPar IList I N= 57 5 0 0 0 7 0 8 9 0 0 0 0 0 0 0 0 0 0 10 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 11 MMPar AtL L N= 12 TTTTTTTTTTTT MMPar ChL L N= 12 FFFFFFFFFFFF MMPar Q 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 MMPar IAType I N= 24 3 1 2 3 1 2 3 1 2 3 1 2 29 6 8 29 6 8 29 6 8 29 6 8 MMPar IAtTpT I N= 1 0 MMPar IUserT I N= 1 0 MMPar SymbT H N= 1 * MMPar StepD I N= 56 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 0 0 0 0 0 0 0 0 0 MMPar ICorL I N= 250 2 1 0 0 0 0 0 0 0 2 1 2 0 0 0 0 0 0 0 12 2 3 0 0 0 0 0 0 0 12 4 5 0 0 0 0 0 0 0 12 5 6 0 0 0 0 0 0 0 12 7 8 0 0 0 0 0 0 0 12 8 9 0 0 0 0 0 0 0 12 10 11 0 0 0 0 0 0 0 12 11 12 0 0 0 0 0 0 0 12 1 2 3 2 0 0 0 0 0 24 4 5 6 2 0 0 0 0 0 24 7 8 9 2 0 0 0 0 0 24 10 11 12 2 0 0 0 0 0 24 2 1 2 1 0 0 0 0 0 3 3 1 2 1 0 0 0 0 0 3 3 2 2 1 0 0 0 0 0 3 5 4 2 1 0 0 0 0 0 3 6 4 2 1 0 0 0 0 0 3 6 5 2 1 0 0 0 0 0 3 8 7 2 1 0 0 0 0 0 3 9 7 2 1 0 0 0 0 0 3 9 8 2 1 0 0 0 0 0 3 11 10 2 1 0 0 0 0 0 3 12 10 2 1 0 0 0 0 0 3 12 11 2 1 0 0 0 0 0 3 MMPar RCorL R N= 150 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 1.33200000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.00000000E+00 1.33200000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.33200000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.00000000E+00 1.33200000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.33200000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.00000000E+00 1.33200000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.33200000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.00000000E+00 1.33200000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 2.00000000E+00 1.33200000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 2.00000000E+00 1.33200000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 2.00000000E+00 1.33200000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 2.00000000E+00 1.33200000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.00000000E+00 -1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.00000000E+00 -1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.00000000E+00 -1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.00000000E+00 -1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.00000000E+00 -1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.00000000E+00 -1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.00000000E+00 -1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.00000000E+00 -1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.00000000E+00 -1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.00000000E+00 -1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.00000000E+00 -1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.00000000E+00 -1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 MMPar Table R N= 132 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 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 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 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 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 6.60459284E+00 7.27733534E+00 6.61404147E+00 6.60459284E+00 7.27733534E+00 6.61404147E+00 6.60459284E+00 7.27733534E+00 6.61404147E+00 6.60459284E+00 7.27733534E+00 6.61404147E+00 7.96800723E-06 1.67328152E-04 9.56160867E-05 7.96800723E-06 1.67328152E-04 9.56160867E-05 7.96800723E-06 1.67328152E-04 9.56160867E-05 7.96800723E-06 1.67328152E-04 9.56160867E-05 2.46042343E+00 1.33414665E+00 1.19808637E+00 2.46042343E+00 1.33414665E+00 1.19808637E+00 2.46042343E+00 1.33414665E+00 1.19808637E+00 2.46042343E+00 1.33414665E+00 1.19808637E+00 2.43000000E+00 1.91200000E+00 2.30000000E+00 2.43000000E+00 1.91200000E+00 2.30000000E+00 2.43000000E+00 1.91200000E+00 2.30000000E+00 2.43000000E+00 1.91200000E+00 2.30000000E+00 4.20000000E+00 5.34300000E+00 8.74100000E+00 4.20000000E+00 5.34300000E+00 8.74100000E+00 4.20000000E+00 5.34300000E+00 8.74100000E+00 4.20000000E+00 5.34300000E+00 8.74100000E+00 0.00000000E+00 0.00000000E+00 3.18720289E-03 0.00000000E+00 0.00000000E+00 3.18720289E-03 0.00000000E+00 0.00000000E+00 3.18720289E-03 0.00000000E+00 0.00000000E+00 3.18720289E-03