BH3opti SP RB3LYP 6-31G Number of atoms I 4 Info1-9 I N= 9 22 21 0 0 0 110 1 18 -502 Charge I 0 Multiplicity I 1 Number of electrons I 8 Number of alpha electrons I 4 Number of beta electrons I 4 Number of basis functions I 15 Number of independent functions I 15 Number of point charges in /Mol/ I 0 Number of translation vectors I 0 Atomic numbers I N= 4 5 1 1 1 Nuclear charges R N= 4 5.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 Current cartesian coordinates R N= 12 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.25316450E+00 0.00000000E+00 -1.95129769E+00 -1.12658225E+00 0.00000000E+00 1.95129769E+00 -1.12658225E+00 0.00000000E+00 Force Field I 0 Int Atom Types I N= 4 0 0 0 0 MM charges R N= 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Integer atomic weights I N= 4 11 1 1 1 Real atomic weights R N= 4 1.10093053E+01 1.00782504E+00 1.00782504E+00 1.00782504E+00 Atom fragment info I N= 4 0 0 0 0 Atom residue num I N= 4 0 0 0 0 Nuclear spins I N= 4 3 1 1 1 Nuclear ZEff R N= 4 -2.75000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 Nuclear QMom R N= 4 4.05900000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Nuclear GFac R N= 4 2.68863700E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 MicOpt I N= 4 -1 -1 -1 -1 Number of contracted shells I 9 Number of primitive shells I 22 Pure/Cartesian d shells I 1 Pure/Cartesian f shells I 0 Highest angular momentum I 1 Largest degree of contraction I 6 Shell types I N= 9 0 -1 -1 0 0 0 0 0 0 Number of primitives per shell I N= 9 6 3 1 3 1 3 1 3 1 Shell to atom map I N= 9 1 1 1 2 2 3 3 4 4 Primitive exponents R N= 22 2.06888225E+03 3.10649570E+02 7.06830330E+01 1.98610803E+01 6.29930484E+00 2.12702697E+00 4.72797107E+00 1.19033774E+00 3.59411683E-01 1.26751247E-01 1.87311370E+01 2.82539436E+00 6.40121692E-01 1.61277759E-01 1.87311370E+01 2.82539436E+00 6.40121692E-01 1.61277759E-01 1.87311370E+01 2.82539436E+00 6.40121692E-01 1.61277759E-01 Contraction coefficients R N= 22 1.86627459E-03 1.42514817E-02 6.95516185E-02 2.32572933E-01 4.67078712E-01 3.63431440E-01 -1.30393797E-01 -1.30788951E-01 1.13094448E+00 1.00000000E+00 3.34946043E-02 2.34726953E-01 8.13757326E-01 1.00000000E+00 3.34946043E-02 2.34726953E-01 8.13757326E-01 1.00000000E+00 3.34946043E-02 2.34726953E-01 8.13757326E-01 1.00000000E+00 P(S=P) Contraction coefficients R N= 22 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.45975799E-02 3.07846677E-01 7.43456834E-01 1.00000000E+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 Coordinates of each shell R N= 27 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 2.25316450E+00 0.00000000E+00 0.00000000E+00 2.25316450E+00 0.00000000E+00 -1.95129769E+00 -1.12658225E+00 7.18166523E-33 -1.95129769E+00 -1.12658225E+00 7.18166523E-33 1.95129769E+00 -1.12658225E+00 7.18166523E-33 1.95129769E+00 -1.12658225E+00 7.18166523E-33 Constraint Structure R N= 12 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.25316450E+00 0.00000000E+00 -1.95129769E+00 -1.12658225E+00 7.18166523E-33 1.95129769E+00 -1.12658225E+00 7.18166523E-33 Num ILSW I 100 ILSW I N= 100 0 1 0 0 2 0 0 0 0 0 402 -1 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 100000 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 4 40 0 0 0 0 5 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 Num RLSW I 40 RLSW R N= 40 8.00000000E-01 7.20000000E-01 1.00000000E+00 8.10000000E-01 2.00000000E-01 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 MxBond I 3 NBond I N= 4 3 1 1 1 IBond I N= 12 2 3 4 1 0 0 1 0 0 1 0 0 RBond R N= 12 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 Virial Ratio R 2.006181573259715E+00 SCF Energy R -2.660595791575927E+01 Total Energy R -2.660595791575927E+01 RMS Density R 1.771169748959608E-09 External E-field R N= 35 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 IOpCl I 0 IROHF I 0 Alpha Orbital Energies R N= 15 -6.76572800E+00 -5.15482294E-01 -3.53105477E-01 -3.53105477E-01 -6.81048240E-02 1.66862390E-01 1.79831953E-01 1.79831953E-01 3.85639220E-01 3.85639220E-01 4.42610958E-01 4.87684099E-01 9.54180291E-01 1.00989782E+00 1.00989782E+00 Alpha MO coefficients R N= 225 9.94777670E-01 3.63708122E-02 0.00000000E+00 -2.87116616E-16 0.00000000E+00 -2.29297500E-02 0.00000000E+00 -3.54147017E-16 0.00000000E+00 -1.52862236E-03 4.74321103E-03 -1.52862236E-03 4.74321103E-03 -1.52862236E-03 4.74321103E-03 -2.00528046E-01 3.49545272E-01 0.00000000E+00 6.26801775E-16 0.00000000E+00 2.77374359E-01 0.00000000E+00 2.69833331E-15 0.00000000E+00 1.64696598E-01 1.10410379E-01 1.64696598E-01 1.10410379E-01 1.64696598E-01 1.10410379E-01 1.33726946E-16 -3.27040467E-15 0.00000000E+00 4.16499550E-01 0.00000000E+00 8.51894566E-15 0.00000000E+00 1.21474566E-01 0.00000000E+00 2.86954817E-01 2.92851670E-01 -1.43477409E-01 -1.46425835E-01 -1.43477409E-01 -1.46425835E-01 0.00000000E+00 0.00000000E+00 4.16499550E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.21474566E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.48510162E-01 -2.53616986E-01 2.48510162E-01 2.53616986E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.90142321E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.18014041E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.69678631E-01 2.80414623E-01 0.00000000E+00 -8.56927835E-14 0.00000000E+00 2.59187452E+00 0.00000000E+00 -5.37146126E-13 0.00000000E+00 -8.06623744E-02 -1.27225691E+00 -8.06623744E-02 -1.27225691E+00 -8.06623744E-02 -1.27225691E+00 0.00000000E+00 0.00000000E+00 3.32053317E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.87849866E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00258904E-01 1.69919909E+00 -1.00258904E-01 -1.69919909E+00 4.73275161E-14 -1.19485583E-13 0.00000000E+00 -3.32053317E-01 0.00000000E+00 -6.50163523E-13 0.00000000E+00 -1.87849866E+00 0.00000000E+00 1.15769011E-01 1.96206611E+00 -5.78845053E-02 -9.81033054E-01 -5.78845053E-02 -9.81033054E-01 0.00000000E+00 0.00000000E+00 -1.01705409E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.41060826E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.92304220E-01 1.32488976E-01 -1.92304220E-01 -1.32488976E-01 -5.64614253E-16 2.30042279E-14 0.00000000E+00 -1.01705409E+00 0.00000000E+00 -2.48063787E-14 0.00000000E+00 1.41060826E+00 0.00000000E+00 -2.22053786E-01 -1.52985092E-01 1.11026893E-01 7.64925461E-02 1.11026893E-01 7.64925461E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.18161890E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.12005418E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.44664712E-02 -1.72611030E+00 0.00000000E+00 -4.97563980E-16 0.00000000E+00 2.94610829E+00 0.00000000E+00 4.29531608E-14 0.00000000E+00 -2.95854942E-01 -4.36143169E-01 -2.95854942E-01 -4.36143169E-01 -2.95854942E-01 -4.36143169E-01 6.55963457E-02 -1.32226619E+00 0.00000000E+00 2.49044338E-14 0.00000000E+00 3.01886762E+00 0.00000000E+00 -2.48204771E-14 0.00000000E+00 7.21849081E-01 -1.32077904E+00 7.21849081E-01 -1.32077904E+00 7.21849081E-01 -1.32077904E+00 -1.36802775E-15 5.78528237E-14 0.00000000E+00 7.14407438E-01 0.00000000E+00 -1.35139862E-13 0.00000000E+00 -1.18435254E+00 0.00000000E+00 -1.12187602E+00 1.73888244E+00 5.60938008E-01 -8.69441220E-01 5.60938008E-01 -8.69441220E-01 0.00000000E+00 0.00000000E+00 -7.14407438E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.18435254E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -9.71573130E-01 1.50591637E+00 9.71573130E-01 -1.50591637E+00 Total SCF Density R N= 120 2.05958822E+00 -6.78255170E-02 2.47009467E-01 3.28692044E-32 0.00000000E+00 3.46943750E-01 -1.23259516E-32 -3.28692044E-32 0.00000000E+00 3.46943750E-01 -2.73691106E-48 -7.29842950E-48 1.69481835E-32 -3.08148791E-33 1.30083071E-33 -1.56862683E-01 1.92241845E-01 -2.62953635E-31 0.00000000E+00 5.91100063E-47 1.54924617E-01 6.57384088E-32 -3.28692044E-32 1.01188204E-01 2.31296463E-18 1.61013846E-32 -1.31476818E-31 2.95121403E-02 0.00000000E+00 7.39557099E-32 -2.31296463E-18 1.01188204E-01 -7.07529920E-34 6.57384088E-32 0.00000000E+00 2.95121403E-02 -5.47382213E-48 1.82460738E-48 1.60494162E-32 -5.13581319E-34 3.79394997E-34 1.09476443E-47 7.89631277E-33 -1.60494162E-34 1.10652803E-34 -6.90938527E-02 1.15026640E-01 3.00685403E-17 2.39033104E-01 7.70371978E-34 9.14353286E-02 9.25185854E-18 6.97154237E-02 2.56790659E-34 2.18940747E-01 -3.48438740E-02 7.75318806E-02 3.23815049E-17 2.43945178E-01 7.70371978E-34 6.10324948E-02 9.25185854E-18 7.11480590E-02 2.56790659E-34 2.04424321E-01 1.95950101E-01 -6.90938527E-02 1.15026640E-01 -2.07008741E-01 -1.19516552E-01 -3.08148791E-33 9.14353286E-02 -6.03753280E-02 -3.48577119E-02 -7.31853379E-33 -2.80884550E-02 -4.76812712E-02 2.18940747E-01 -3.48438740E-02 7.75318806E-02 -2.11262721E-01 -1.21972589E-01 3.69778549E-32 6.10324948E-02 -6.16160265E-02 -3.55740295E-02 3.98025522E-33 -4.76812712E-02 -6.13362012E-02 2.04424321E-01 1.95950101E-01 -6.90938527E-02 1.15026640E-01 2.07008741E-01 -1.19516552E-01 2.05432527E-33 9.14353286E-02 6.03753280E-02 -3.48577119E-02 7.25433612E-33 -2.80884550E-02 -4.76812712E-02 -2.80884550E-02 -4.76812712E-02 2.18940747E-01 -3.48438740E-02 7.75318806E-02 2.11262721E-01 -1.21972589E-01 -3.74914363E-32 6.10324948E-02 6.16160265E-02 -3.55740295E-02 -4.10865055E-33 -4.76812712E-02 -6.13362012E-02 -4.76812712E-02 -6.13362012E-02 2.04424321E-01 1.95950101E-01 QEq coupling tensors R N= 24 3.00223157E-01 -1.16989751E-14 3.00223157E-01 2.56585412E-49 5.89218279E-34 -6.00446315E-01 1.32317557E-01 -4.16333634E-17 -2.28148381E-01 -4.27642354E-50 2.85106304E-35 9.58308245E-02 -1.38031897E-01 -1.56086330E-01 4.22010723E-02 9.61371338E-34 5.54691729E-34 9.58308245E-02 -1.38031897E-01 1.56086330E-01 4.22010723E-02 -9.61371338E-34 5.54691729E-34 9.58308245E-02 Mulliken Charges R N= 4 9.60437467E-02 -3.20145822E-02 -3.20145822E-02 -3.20145822E-02 NPA Charges R N= 4 2.78485279E-01 -9.28284262E-02 -9.28284262E-02 -9.28284262E-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= 4 1 1 1 1 Atom Modifiers I N= 4 0 0 0 0 Force Field I 0 Int Atom Modified Types I N= 4 0 0 0 0 Link Atoms I N= 4 0 0 0 0 Atom Modified MM Charges R N= 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Link Distances R N= 16 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 Cartesian Gradient 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 Dipole Moment R N= 3 5.35595873E-17 3.87385436E-16 -1.55090356E-33 Quadrupole Moment R N= 6 -5.21851844E-01 -5.21851844E-01 1.04370369E+00 -5.62700928E-17 -6.16297582E-32 3.68645996E-33